PDB Group Deposition list

Group IDRelease dateTitle & description
G_1002144 (1)2020‑04‑01PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease fragment screening
SARS-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 BPTF
BROMODOMAIN 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 screening
BROMODOMAIN 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 screen
SARS-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 deposition
COVID-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
G_1002110 (9)2020‑02‑12structural plasticity of the Nck1-SH3.1 domain
Monomeric 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 refinement
EcDsbA 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)2020‑02‑05
G_1002108 (4)2020‑01‑29FXIa
Structures deposited in support of T. Fang et al., Bioorg.Med.Chem.Lett., about to be submitted
G_1002111 (1)2020‑01‑29PanDDA analysis group deposition of ground-state model
Kalirin/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_1002107 (2)2019‑12‑25FXIa
Structures deposited in support of J. R. Corte et al., J.Med.Chem., about to be submitted
G_1002105 (8)2019‑12‑25PanDDA analysis group deposition
NUDIX 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 deposition
Kalirin/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 deposition
human OUTB2 screened against covalent fragments by X-ray Crystallography at the XChem facility of Diamond Light Source beamline I04-1
G_1002075 (2)2019‑09‑18FXIa
Structures deposited in support of C.G. Clark et al., Bioorg.Med.Chem.?, about to be submitted
G_1002089 (2)2019‑08‑21PanDDA analysis group deposition
XDomainX 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_1002083 (7)2019‑08‑21PanDDA analysis group deposition
Human 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 deposition
Human 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_1002084 (5)2019‑08‑21PanDDA analysis group deposition
Human 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_1002086 (1)2019‑08‑21PanDDA analysis group deposition
Human 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_1002085 (2)2019‑08‑21PanDDA analysis group deposition
Human 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_1002088 (1)2019‑08‑07PanDDA analysis group deposition of ground-state model
human 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 deposition
human 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 deposition
Human 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 deposition
Human Brachyury screened against the DSI-poised 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 model
XDomainX 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_1002061 (31)2019‑05‑08PanDDA analysis group deposition
XDomainX 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)2019‑02‑06MPO
Structures 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 inhibitors
Fructose-1,6-bisphosphatase 1 with inhibitors
G_1002051 (2)2018‑12‑1911betaHSD1
Structures 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_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_1002055 (2)2018‑11‑21NS5B 1b
Structures deposited in support of K.-S. Yeung et al., ACS.Med.Chem.Lett., about to be submitted
G_1002052 (4)2018‑10‑31TGFBR
Structures 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 H1
The 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 deposition
Nuclease 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 deposition
Nuclease 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,
G_1002040 (26)2017‑12‑20Ligand binding to Cathepsin S
G_1002014 (21)2017‑11‑22Crystal Structure of COMT complex
G_1002041 (4)2017‑11‑08FXIa
Structures deposited in support of D.J.P. Pinto et al., J.Med.Chem., about to be submitted
G_1002017 (6)2017‑11‑0111betaHSD1
Structures deposited in support of X.-Y. Ye et al., J.Med.Chem., about to be submitted
G_1002010 (10)2017‑08‑30Crystal Structure of COMT complex
G_1002009 (8)2017‑08‑30Crystal Structure of COMT complex
G_1002032 (5)2017‑07‑12FXIa
Structures 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-RECEPTOR
G_1002015 (25)2017‑06‑21Crystal Structure of a Factor VIIa complex,
G_1002016 (5)2017‑06‑21Crystal Structure of a Factor VIIa complex
G_1002011 (8)2017‑05‑24Crystal structures of Tyrosine-protein kinase BTK in complex with inhibitors
G_1002026 (6)2017‑05‑10NS5B 1b
Structures 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 datasets
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_1002025 (114)2017‑03‑22PanDDA analysis group deposition of models of ground state datasets
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_1002019 (190)2017‑03‑22PanDDA analysis group deposition of models of ground state datasets
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_1002021 (224)2017‑03‑15PanDDA analysis group deposition of models of ground state datasets
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_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_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_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_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_1002007 (1)2016‑09‑07Crystal Structure of COMT complex
G_1002001 (364)2016‑08‑03High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.