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PDB Group Deposition list
Group IDRelease dateTitle & description
G_1002280 (1)2024-03-06To be publishedA set of fabp crystal structures
G_1002263 (49)2024-02-21To be publishedA set of cGAS crystal structures
G_1002282 (29)2024-02-14Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocketFragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket at the crystallization facility of Swiss Light Source
G_1002285 (17)2024-01-31PanDDA analysis group deposition of ground-state modelReanalysis of original XChem crystallographic fragment screen of PTP1B
G_1002284 (59)2024-01-24PanDDA Analysis group deposition, PanDDA analysis group depositionReanalysis of original XChem crystallographic fragment screen of PTP1B
G_1002234 (49)2023-12-20PanDDA analysis group depositionPseudomonas Aeruginosa FabF-C164Q mutant protein screened against the Leeds3D and DSiP Fragment Libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002271 (104)2023-11-29PanDDA analysis group deposition3C Protease of Enterovirus D68 screened against Fragment Libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002272 (466)2023-11-08Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID MoonshotSARS-CoV-2 main protease screened against COVID Moonshot compounds by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002245 (5)2023-10-11To be publishedA set of AEP_Legumain crystal structures
G_1002249 (4)2023-09-20DHFR:NADP+:FOL complex at 310 KDHFR:NADP+:FOL complex at 310 K
G_1002246 (6)2023-09-20DHFR:NADP+:FOL complex at 280 KDHFR:NADP+:FOL complex at 280 K
G_1002247 (6)2023-09-20DHFR:NADP+:FOL complex at 290 KDHFR:NADP+:FOL complex at 290 K
G_1002248 (6)2023-09-20DHFR:NADP+:FOL complex at 300 KDHFR:NADP+:FOL complex at 300 K
G_1002250 (10)2023-09-20Single-crystal, multi-temperature experiment of DHFR:NADP+:FOL complexSingle-crystal, multi-temperature experiment of DHFR:NADP+:FOL complex
G_1002243 (3)2023-08-23A set of FGE crystal structuresA set of FGE crystal structures
G_1002242 (5)2023-08-23DHFR:NADP+:FOL complex at 270 KDHFR:NADP+:FOL complex at 270 K
G_1002270 (24)2023-07-26PanDDA analysis group depositionBound state of Zika NS3 Helicase
G_1002269 (56)2023-07-12ARHGEF2 PanDDA analysis group depositionXDomainX of XOrganismX RHOA screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002266 (2)2023-06-28A set of S. aureus gyrase BA fusion crystal structuresA set of S. aureus gyrase BA fusion crystal structures
G_1002264 (222)2023-06-14To be publishedA set of fabp crystal structures
G_1002261 (2)2023-05-10To be publishedT. maritima reverse gyrase crystal structures
G_1002232 (3)2023-04-26PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative frameworkAccelerating Inhibitor Discovery for MultipleSARS-CoV-2 Targets with a Single Sequence-guidedDeep Generative Framework
G_1002240 (19)2023-04-12Sulfonamide-containing catechols as modulators of liver pyruvate kinaseAllosteric modulators binding to liver pyruvate kinase
G_1002265 (36)2023-03-29PanDDA analysis group depositionXDomainX of XOrganismX PHIP screened against predicted false negatives and catalogue compounds by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002198 (1)2023-03-01PanDDA analysis group deposition of ground-state modelTrypanosoma brucei Trypanothione Reductase screened against the DSiP Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002191 (3)2023-02-15Structural insights from a miniaturized rubredoxinCrystal structures of METP in complex with different metals
G_1002262 (34)2023-02-15SDCBP PanDDA analysis group depositionXDomainX of XOrganismX SDCBP screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002237 (1)2022-11-23PanDDA analysis group deposition of ground-state modelHuman PTP1B re-screened with in-situ RT crystallography at the XChem facility of Diamond Light Source
G_1002253 (1)2022-11-23PanDDA analysis group deposition of ground-state modelHuman PTP1B re-screened with 1-xtal RT crystallography at the XChem facility of Diamond Light Source
G_1002251 (14)2022-11-23PanDDA analysis group depositionHuman PTP1B re-screened with single-crystal RT crystallography at the XChem facility of Diamond Light Source
G_1002255 (13)2022-11-23PanDDA analysis group depositionHuman PTP1B re-screened with in-situ RT crystallography at the XChem facility of Diamond Light Source
G_1002256 (1)2022-11-23PanDDA analysis group deposition of ground-state modelHuman PTP1B re-screened with in-situ RT crystallography at the XChem facility of Diamond Light Source
G_1002258 (1)2022-11-23PanDDA analysis group deposition of ground-state modelHuman PTP1B re-screened with in-situ RT crystallography at the XChem facility of Diamond Light Source
G_1002254 (14)2022-11-09PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screenSARS-CoV-2 NSP3 macrodomain in complex with ligands identified by X-ray diffraction using ALS 8.3.1, SSRL 12-1 and SSRL 12-2
G_1002241 (259)2022-11-02PanDDA analysis group depositionAar2/RNaseH complexed with fragments of the F2X-Universal Library. Deposited are the PanDDA bound state models after inspection and ligand placement based on PanDDA event maps. The event maps are included in the mmcif and are the determining evidence for the ligands. 2FoFc and FoFc maps will be mostly not useful to consider here.
G_1002229 (175)2022-10-19To be publishedA set of PDE10 crystal structures
G_1002226 (77)2022-10-19Exploiting Structural Data for Improved On-Target Prediction in Lead OptimizationA set of PDE10 crystal structures for drug development
G_1002236 (50)2022-07-13PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screenSARS-CoV-2 NSP3 macrodomain in complex with ligands identified by X-ray diffraction using ALS 8.3.1, SSRL 12-1 and 12-2, and NSLS-II 17-ID-2
G_1002238 (51)2022-07-06PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screenSARS-CoV-2 NSP3 macrodomain in complex with ligands identified by X-ray diffraction using ALS 8.3.1, SSRL 12-1 and 12-2, and NSLS-II 17-ID-2
G_1002239 (52)2022-07-06PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screenSARS-CoV-2 NSP3 macrodomain in complex with ligands identified by X-ray diffraction using ALS 8.3.1, SSRL 12-1 and 12-2, and NSLS-II 17-ID-2
G_1002213 (9)2022-06-29Novel Potent and Highly Selective DDR1 Inhibitors from Structure-guided Drug DesignA set of DDR1 crystal structures for drug development
G_1002197 (12)2022-06-15PanDDA analysis group depositionTrypanosoma brucei Trypanothione Reductase screened against the DSiP Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002214 (5)2022-04-27Todalam compounds complexed with T2R-TTLCrystal structures of Tubulin-todalam-compound complexes
G_1002194 (3)2022-04-13
G_1002231 (1)2022-03-23PanDDA analysis group deposition of ground-state modelSARS-CoV-2 NSP14 in the abscence of NSP10 screened against the DSI poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002224 (15)2022-03-16ADP-competitive inhibitors of PKLADP-competitive antraquinone derivatives bound to PKL
G_1002230 (59)2022-03-16PanDDA analysis group depositionSARS-CoV-2 NSP14 in the abscence of NSP10 screened against the DSI poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002223 (26)2022-02-09DHFR structures, SSGCIDhuman and M. tuberculosis DHFR structures bound to ligands
G_1002227 (16)2022-02-09PanDDA analysis group depositionPorphyromonas gingivalisX DPP11 screened against the DSi-Poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002228 (1)2022-02-09PanDDA analysis group deposition of ground-state modelPorphyromonas gingivalisX DPP11 screened against the DSi-Poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002218 (1)2022-02-09PanDDA analysis group deposition of ground-state modelXDomainX of XOrganismX None screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002215 (7)2021-12-08T2R-TTL-maytansinoid structuresCrystal structures of Tubulin-maytansinoid complexes
G_1002195 (4)2021-09-29BETStructures deposited in support of A. Gavai et al., J.Med.Chem., about to be submitted
G_1002221 (24)2021-09-22CD44 PanDDA analysis group depositionNone
G_1002094 (4)2021-09-01Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Studygamma-Chymotrypsin at pH 7.5
G_1002201 (10)2021-09-01Endothiapepsin with Frag4Lead follow-up compoundsComplexes of Endothiapepsin and follow-up compounds from Frag4Lead campaign
G_1002096 (4)2021-09-01Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Studygamma-Chymotrypsin at pH 9
G_1002095 (4)2021-09-01Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Studygamma-Chymotrypsin at pH 5.6
G_1002173 (59)2021-06-30XChem fragment screening on T2R-TTLCrystal structures of Tubulin-XChem-fragment complexes
G_1002186 (44)2021-06-23XChem group depositionhuman ACVR1 screened against the MiniFrags Library by X-ray Crystallography
G_1002199 (15)2021-06-09PanDDA analysis group depositionXDomainX of XOrganismX None screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002169 (60)2021-05-26PanDDA analysis of Frag Xtal Screen vs. Proteinase K, PanDDA analysis of Frag Xtal Screen vs. PrtKPanDDA analysis of Frag Xtal Screen vs. Proteinase K, including auto-refined models with ligands placed according to PanDDA-map and automatically refined models necessary to reproduce ground state model, PanDDA analysis of Frag Xtal Screen vs. PrtK, including auto-refined models with ligands placed according to PanDDA-map and automatically refined models necessary to reproduce ground state model
G_1002166 (1)2021-03-10PanDDA analysis group deposition of ground-state modelSARS-Cov-2 helicase NSP13 screened against the DSL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002113 (20)2021-03-03Soaking test of fragmentsEvaluation of the effect of ligand soaking time and concentration for fragment-based drug discovery
G_1002190 (26)2021-02-17PanDDA analysis group depositionXDomainX of XOrganismX PHIP screened against crude reaction mixtures by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002175 (80)2021-01-13PanDDA analysis group depositionSARS-CoV-2 Nsp3 macrodomain crystallographic fragment screen
G_1002182 (1)2021-01-13PanDDA analysis group deposition of ground-state modelSARS-CoV-2 Nsp3 macrodomain crystallographic fragment screen
G_1002176 (24)2021-01-13PanDDA analysis group depositionSARS-CoV-2 Nsp3 macrodomain crystallographic fragment screen with EU-OPENSCREEN fragment library
G_1002187 (15)2021-01-13XChem group depositioncrystallographic fragment screen of human PHIP(2)
G_1002177 (1)2021-01-13PanDDA analysis group deposition of ground-state modelSARS-CoV-2 Nsp3 macrodomain crystallographic fragment screen with EU-OPENSCREEN fragment library
G_1002134 (2)2020-12-30XChem group depositionhuman YEATS4 screened against a bromodomain focused fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002171 (59)2020-12-16PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain fragment screenSARS-CoV-2 NSP3 macrodomain from SARS-CoV-2 screened against the Enamine Essential fragment library (Enamine) and the UCSF_91 fragment library (UCSF) by X-ray Crystallography at UCSF using ALS 8.3.1, SSRL 12-1 and 12-2 and NSLS-II 17-ID-2
G_1002172 (13)2020-12-16PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain fragment screenSARS-CoV-2 NSP3 macrodomain from SARS-CoV-2 screened against the Enamine Essential fragment library (Enamine) and the UCSF_91 fragment library (UCSF) by X-ray Crystallography at UCSF using ALS 8.3.1 and SSRL 12-2
G_1002165 (59)2020-12-16PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain fragment screenSARS-CoV-2 NSP3 macrodomain from SARS-CoV-2 screened against the Enamine Essential fragment library (Enamine) and the UCSF_91 fragment library (UCSF) by X-ray Crystallography at UCSF using ALS 8.3.1, SSRL 12-1 and 12-2 and NSLS-II 17-ID-2
G_1002163 (6)2020-12-02PanDDA analysis group deposition SARS-CoV-2 main protease deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors, PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitorsSARS-CoV-2 main protease from Coronaviridae sp. screened against computationally designed covalent inhibitors by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002178 (5)2020-11-25PanDDA analysis group depositionhuman DHTKD1 screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002184 (6)2020-11-25PanDDA analysis group depositionXDomainX of XOrganismX None screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002179 (1)2020-11-25PanDDA analysis group deposition of ground-state modelhuman DHTKD1 screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002181 (51)2020-11-11EPB41L3 PanDDA analysis group depositionThe FERM domain of HUMAN EPB41L3 screened against the Enamine DSI-poised fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002180 (91)2020-11-11INPP5D PanDDA analysis group depositionPhosphatase and C2 domains of human SHIP1 screened against the Enamine DSI-poised fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002131 (11)2020-10-28PanDDA analysis group depositionFIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002103 (1)2020-10-07PanDDA analysis group deposition of ground-state modelFPPS screened against the Enamine Golden Fragment Library by X-ray Crystallography at the HTX lab of EMBL Grenoble
G_1002102 (7)2020-10-07PanDDA analysis group depositionFPPS screened against the Enamine Golden Fragment Library by X-ray Crystallography at the HTX lab of EMBL Grenoble
G_1002098 (8)2020-10-07PanDDA analysis group depositionX-ray crystallography of TbruFPPS at Novartis, Basel and data collection at SLS beamline X10SA
G_1002101 (1)2020-10-07PanDDA analysis group deposition of ground state modelX-ray crystallography of TbruFPPS at Novartis, Basel and data collection at SLS beamline X10SA
G_1002164 (51)2020-09-30PanDDA analysis group depositionSARS-Cov-2 helicase NSP13 screened against the DSL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002145 (52)2020-07-22PanDDA analysis group deposition Form1 MAP kinase p38-alphaMAP kinase p38-alpha Form1 crystals screened at the XChem facility of Diamond Light Source beamline I04-1
G_1002148 (12)2020-07-22Crystal structures of HG-series of Kemp Eliminases at Room-temperatureCrystal structure of Kemp eliminase HG3 unbound state, 277K, Crystal structure of Kemp eliminase HG3 with bound transition state analogue, 277K, Crystal structure of Kemp eliminase HG3.14 unbound state, 277K, Crystal structure of Kemp eliminase HG3.14 with bound transition state analogue, 277K, Crystal structure of Kemp eliminase HG3.17 unbound state, 277K, Crystal structure of Kemp eliminase HG3.17 with bound transition state analogue, 277K, Crystal structure of Kemp eliminase HG3.3b unbound state, 277K, Crystal structure of Kemp eliminase HG3.3b with bound transition state analogue, 277K, Crystal structure of Kemp eliminase HG3.7 unbound state, 277K, Crystal structure of Kemp eliminase HG3.7 with bound transition state analogue, 277K, Crystal structure of Kemp eliminase HG4 unbound state, 277K, Crystal structure of Kemp eliminase HG4 with bound transition state analogue, 277K
G_1002129 (1)2020-07-22PanDDA analysis group deposition of ground-state modelhuman NUDT22 screened against the DSPL fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002126 (6)2020-07-08PanDDA analysis group depositionHUMAN CLEAVAGE FACTOR IM screened against the DOS fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002128 (29)2020-07-01PanDDA analysis group depositionhuman NUDT22 screened against the DSPL fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002117 (1)2020-06-17PanDDA analysis group deposition of ground-state modelThe second bromodomain of Pleckstrin homology domain interacting protein (PHIP) screened against the DSI and FragLite fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002162 (52)2020-06-17PanDDA analysis group depositionThe second bromodomain of Pleckstrin homology domain interacting protein (PHIP) screened against the DSI and FragLite fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002157 (2)2020-06-10PanDDA analysis group deposition SARS-CoV-2 main protease fragment screenSARS-CoV-2 main protease from Coronaviridae sp. screened against COVID Moonshot compounds by X-ray Crystallogra phy at the XChem facility of Diamond Light Source beamline I04-1
G_1002115 (79)2020-06-10PanDDA analysis of F2X-Entry Screen vs. Aar2/RNaseH, PanDDA analysis of F2X-Entry vs. Aar2/RNaseHPanDDA analysis of F2X-Entry Screen vs. Aar2/RNaseH, including ensemble-refined models with ligands and automatically refined models necessary to reproduce ground state model, PanDDA analysis of F2X-Entry vs. Aar2/RNaseH, including auto-refined models with ligands placed according to PanDDA-map and automatically refined models necessary to reproduce ground state model
G_1002159 (1)2020-06-10PanDDA analysis group deposition of ground-state modelXDomainX of XOrganismX None screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002156 (3)2020-06-10PanDDA analysis group deposition SARS-CoV-2 main protease fragment screenSARS-CoV-2 main protease from Coronaviridae sp. screened against electrophilic heterocycle and SpotFinder fragment libraries (Hungarian Academy of Sciences) by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002158 (17)2020-06-10PanDDA analysis group depositionXDomainX of XOrganismX None screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002120 (81)2020-06-03PanDDA analysis of F2X-Entry Screen vs. Endothiapepsin, DMSO-free soakingPanDDA analysis of F2X-Entry Screen vs. Endothiapepsin, DMSO-free soaking, including auto-refined models with ligands placed according to PanDDA-map and automatically refined models necessary to reproduce ground state model
G_1002044 (26)2020-06-03Crystal Structures of Beta-Secretase 1 with Bound LigandsCrystal Structures of Complexes of Beta-Secretase 1 and Ligands
G_1002119 (56)2020-06-03PanDDA analysis of F2X-Entry Screen vs. Aar2/RNaseH, DMSO-free soakingPanDDA analysis of F2X-Entry Screen vs. Aar2/RNaseH, DMSO-free soaking, including auto-refined models with ligands placed according to PanDDA-map and automatically refined models necessary to reproduce ground state model
G_1002147 (88)2020-06-03PanDDA analysis of F2X-Entry vs. EndothiapepsinPanDDA analysis of F2X-Entry vs. Endothiapepsin, including auto-refined models with ligands placed according to PanDDA-map and automatically refined models necessary to reproduce ground state model
G_1002155 (18)2020-05-27PanDDA analysis group deposition SARS-CoV-2 main protease fragment screenSARS-CoV-2 main protease from Coronaviridae sp. screened against COVID Moonshot compounds by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002130 (5)2020-05-13XChem fragment screenBROMODOMAIN OF THE HUMAN ATAD2 screened against the DSPL fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002122 (1)2020-05-13PanDDA analysis group deposition of ground-state modelBromodomain of human ATAD2 screened against the Leeds 3D Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002063 (35)2020-04-29PanDDA analysis group deposition - FPPS screened against the DSI Fragment LibraryFPPS screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002058 (1)2020-04-29PanDDA analysis group deposition of ground-state modelNUDIX domain of human NUDT5 screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002064 (1)2020-04-29PanDDA analysis group deposition of ground-state modelFPPS screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002141 (1)2020-04-22PanDDA analysis group deposition of ground-state model for Human JMJD1B screened against the DSPL Fragment LibraryJmjc Domain of Human JMJD1B screened against the DSPL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002039 (25)2020-04-22Crystal structures of Endothiapepsin complexesCrystal structures of Endothiapepsin complexes
G_1002138 (1)2020-04-22PanDDA analysis group deposition of ground-state modelINTERLEUKIN-1 BETA crystals screened with the DSiP fragment library at XChem facility of Diamond Light Source beamline I04-1
G_1002139 (22)2020-04-22PanDDA analysis group deposition INTERLEUKIN-1 BETAINTERLEUKIN-1 BETA crystals screened with the DSiP fragment library at XChem facility of Diamond Light Source beamline I04-1
G_1002146 (33)2020-04-22PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment LibraryJmjc Domain of Human JMJD1B screened against the DSPL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002133 (4)2020-04-15PanDDA analysis group deposition of HUMAN CLEAVAGE FACTOR IM screened against the DSPL fragment libraryHUMAN CLEAVAGE FACTOR IM screened against the DSPL fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002152 (3)2020-04-15PanDDA analysis group deposition SARS-CoV-2 main protease fragment screenSARS-CoV-2 main protease from Coronaviridae sp. screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002153 (13)2020-04-15PanDDA analysis group deposition SARS-CoV-2 main protease fragment screenSARS-CoV-2 main protease from Coronaviridae sp. screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002118 (20)2020-04-08PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screeningBromodomain of human ATAD2 screened against the Leeds 3D Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002144 (1)2020-04-01PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease fragment screeningSARS-CoV-2 main protease from Coronaviridae sp. screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002124 (1)2020-04-01PanDDA analysis group deposition of ground-state model of bromodomain of human nucleosome-remodeling factor subunit BPTFBROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF screened against the 3D-Fragment Consortium Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002123 (8)2020-04-01PanDDA analysis group deposition of the bromodomain of human nucleosome-remodeling factor subunit BPTF fragment screeningBROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF screened against the 3D-Fragment Consortium Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002151 (68)2020-03-25PanDDA analysis group deposition of SARS-CoV-2 main protease fragment screenSARS-CoV-2 main protease from Coronaviridae sp. screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002135 (7)2020-03-11PanDDA analysis group depositionCOVID-19 main protease from Coronaviridae sp. screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1, SARS-CoV-2 main protease from Coronaviridae sp. screened against the DSI poised (Enamine)fragment libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002110 (9)2020-02-12structural plasticity of the Nck1-SH3.1 domainMonomeric and dimeric, as well as peptide-bound structures of the first SH3 domain of the human adapter protein Nck1 were determined.
G_1002060 (149)2020-02-05Crystal Structures of EcDsbA soaked with a library of unpurified reactions after initial automated refinementEcDsbA crystals were soaked with 93 diverse amide reactions. The structures after the initial refinement are presented in this group deposition alongside with 34 apo structures that were used in the calculations of the ground state by PANDDA
G_1002109 (2)2020-02-05Crystal Structures of TGF-beta receptor type 1 kinase domain (T204D)Crystal Structures of TGF-beta receptor type 1 kinase domain (T204D)
G_1002111 (1)2020-01-29PanDDA analysis group deposition of ground-state modelKalirin/Rac1 complex screened against a customized urea fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002108 (4)2020-01-29FXIaStructures deposited in support of T. Fang et al., Bioorg.Med.Chem.Lett., about to be submitted
G_1002107 (2)2019-12-25FXIaStructures deposited in support of J. R. Corte et al., J.Med.Chem., about to be submitted
G_1002105 (8)2019-12-25PanDDA analysis group depositionNUDIX domain of human NUDT5 screened against the BIONET Flourine Fragment Library by NMR and validated by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002072 (11)2019-12-18PanDDA analysis group depositionKalirin/Rac1 complex screened against a customized urea fragment library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002053 (12)2019-12-18Covalent fragment group depositionhuman OUTB2 screened against covalent fragments by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002075 (2)2019-09-18FXIaStructures deposited in support of C.G. Clark et al., Bioorg.Med.Chem.?, about to be submitted
G_1002085 (2)2019-08-21PanDDA analysis group depositionHuman STAG1 site IV screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002084 (5)2019-08-21PanDDA analysis group depositionHuman STAG1 site I screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002083 (7)2019-08-21PanDDA analysis group depositionHuman STAG1 site IV screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002081 (15)2019-08-21PanDDA analysis group depositionHuman Brachyury G177D variant screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002086 (1)2019-08-21PanDDA analysis group depositionHuman Brachyury G177D variant screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002089 (2)2019-08-21PanDDA analysis group depositionXDomainX of XOrganismX None screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002088 (1)2019-08-07PanDDA analysis group deposition of ground-state modelhuman 5'-Aminolevulinate synthase erythroid-specific (ALAS2) screened against the DSi Poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002078 (25)2019-08-07PanDDA analysis group depositionhuman 5'-Aminolevulinate synthase erythroid-specific (ALAS2) screened against the DSi Poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002080 (27)2019-07-10PanDDA analysis group depositionHuman Brachyury screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002082 (1)2019-07-10PanDDA analysis group depositionHuman Brachyury screened against the DSI-poised Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002061 (31)2019-05-08PanDDA analysis group depositionXDomainX of XOrganismX DCP2 (NUDT20) screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002062 (1)2019-05-08PanDDA analysis group deposition of ground-state modelXDomainX of XOrganismX DCP2 (NUDT20) screened against the XXX Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002047 (18)2019-04-10PanDDA analysis group deposition, PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)human PARP14 Macrodomain 3 screened against the DSPL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002045 (37)2019-03-27PanDDA analysis group deposition, PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)human NUDT7 screened against the 3D-Fragment Consortium Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002056 (2)2019-02-06MPOStructures deposited in support of N.-R. Wurtz et al., ACS Med.Chem. Lett, about to be submitted
G_1002030 (23)2019-01-16Human liver fructose-1,6-bisphosphatase 1 (fructose 1,6-bisphosphate 1-phosphatase, E.C.3.1.3.11) complexed with allosteric inhibitorsFructose-1,6-bisphosphatase 1 with inhibitors
G_1002057 (43)2018-12-19PanDDA analysis group deposition, PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)NUDIX domain of human NUDT5 screened against the DSI Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002051 (2)2018-12-1911betaHSD1Structures deposited in support of J. Li et al., ACS Med.Chem.Lett., about to be submitted
G_1002046 (11)2018-12-19PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)Human FAM83B DUF1669 domain screened against DSPL and OxXChem Libraries by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002055 (2)2018-11-21NS5B 1bStructures deposited in support of K.-S. Yeung et al., ACS.Med.Chem.Lett., about to be submitted
G_1002052 (4)2018-10-31TGFBRStructures deposited in support of Y. Zhang et al., ACS Med.Chem.Lett., about to be submitted
G_1002043 (110)2018-10-10PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)PTP1B screened against fragment libraries by X-ray crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1001001 (54)2018-08-22Cleavage of RNA by B. Halodurans Ribonuclease H1The structures represent different time points in the divalent and monovalent metal-dependent hydrolysis reaction of RNA by Ribonuclease H1, which is bound to an RNA/DNA hybrid in the crystal.
G_1002036 (281)2018-08-08PanDDA analysis group depositionNuclease domain of human DCLRE1A screened against the DSPL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002034 (26)2018-08-08PanDDA analysis group depositionNuclease domain of human DCLRE1A screened against the DSPL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002048 (7)2018-07-18PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)human HAO1 screened against the DSPL Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002027 (37)2018-01-10A focused fragment library targeting the antibiotic resistance enzyme - oxacillinase-48: synthesis, structural evaluation and inhibitor design, OXA-48 IN COMPLEX WITH COMPOUND 3aA focused fragment library targeting the antibiotic resistance enzyme - oxacillinase-48: synthesis, structural evaluation and inhibitor design, OXA-48 IN COMPLEX WITH COMPOUND 3a
G_1002040 (26)2017-12-20Ligand binding to Cathepsin SLigand binding to Cathepsin S
G_1002014 (21)2017-11-22Crystal Structure of COMT complexCrystal Structure of COMT complex
G_1002041 (4)2017-11-08FXIaStructures deposited in support of D.J.P. Pinto et al., J.Med.Chem., about to be submitted
G_1002017 (6)2017-11-0111betaHSD1Structures deposited in support of X.-Y. Ye et al., J.Med.Chem., about to be submitted
G_1002009 (8)2017-08-30Crystal Structure of COMT complexCrystal Structure of COMT complex
G_1002010 (10)2017-08-30Crystal Structure of COMT complexCrystal Structure of COMT complex
G_1002032 (5)2017-07-12FXIaStructures deposited in support of J.R. Corte et al., Bioorg.Med.Chem.Lett., about to be submitted
G_1002033 (37)2017-07-05Ligand binding to FARNESOID-X-RECEPTORLigand binding to FARNESOID-X-RECEPTOR
G_1002016 (5)2017-06-21Crystal Structure of a Factor VIIa complexCrystal Structure of a Factor VIIa complex
G_1002015 (25)2017-06-21Crystal Structures of Factor VIIa ComplexesCrystal Structures of Factor VIIa Complexes
G_1002011 (8)2017-05-24Crystal structures of Tyrosine-protein kinase BTK in complex with inhibitorsCrystal structures of Tyrosine-protein kinase BTK in complex with inhibitors
G_1002026 (6)2017-05-10NS5B 1bStructures deposited in support of K.-S. Yeung et al., J.Med.Chem., about to be submitted
G_1002023 (257)2017-03-29PanDDA analysis group deposition of models of ground state datasetshuman BRD1 screened against the 3D-Fragment Consortium Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1. Check out the PanDDA event maps at https://zenodo.org/record/290217/files/0_index.html
G_1002019 (190)2017-03-22PanDDA analysis group deposition of models of ground state datasetsbromodomain of human BAZ2B screened against the ZENOBIA Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1. Check out the PanDDA event maps at https://zenodo.org/record/290199/files/0_index.html
G_1002025 (114)2017-03-22PanDDA analysis group deposition of models of ground state datasetshuman SP100 screened against the Maybridge Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1. Check out the PanDDA event maps at https://zenodo.org/record/290201/files/0_index.html
G_1002018 (9)2017-03-15PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)bromodomain of human BAZ2B screened against the ZENOBIA Fragment Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1. Check out the PanDDA event maps at https://zenodo.org/record/290199/files/0_index.html
G_1002020 (24)2017-03-15PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)Jmjc domain of human JMJD2D screened against the ZENOBIA Fragment Library by X-ray Crystallography. Check out the PanDDA event maps at https://zenodo.org/record/290220/files/0_index.html
G_1002021 (224)2017-03-15PanDDA analysis group deposition of models of ground state datasetsJmjc domain of human JMJD2D screened against the ZENOBIA Fragment Library by X-ray Crystallography. Check out the PanDDA event maps at https://zenodo.org/record/290220/files/0_index.html
G_1002022 (40)2017-03-15PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)human BRD1 screened against the 3D-Fragment Consortium Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1. Check out the PanDDA event maps at https://zenodo.org/record/290217/files/0_index.html
G_1002024 (2)2017-03-15PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)human SP100 screened against the Maybridge Library by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1. Check out the PanDDA event maps at https://zenodo.org/record/290201/files/0_index.html
G_1002007 (1)2016-09-07Crystal Structure of COMT complexCrystal Structure of COMT complex
G_1002001 (364)2016-08-03High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.

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