6S5X
 
 | | Structure of RibR, the most N-terminal Rib domain from Group B Streptococcus species Streptococcus agalactiae | | Descriptor: | Group B streptococcal R4 surface protein, SODIUM ION | | Authors: | Whelan, F, Turkenburg, J.P, Griffiths, S.C, Bateman, A, Potts, J.R. | | Deposit date: | 2019-07-02 | | Release date: | 2019-12-11 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Defining the remarkable structural malleability of a bacterial surface protein Rib domain implicated in infection.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7ABE
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-769 | | Descriptor: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-769
To be published
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7A1X
 | | KRASG12C GDP form in complex with Cpd1 | | Descriptor: | 3-(imidazol-1-ylmethyl)-1~{H}-indole, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Mathieu, M, Steier, V. | | Deposit date: | 2020-08-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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6RJ6
 | | Crystal structure of PHGDH in complex with BI-4924 | | Descriptor: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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7A1W
 | | KRASG12C GDP form in complex with Cpd3 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Mathieu, M, Steier, V. | | Deposit date: | 2020-08-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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7A1Y
 | | KRASG12C GDP form in complex with Cpd2 | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Mathieu, M, Steier, V. | | Deposit date: | 2020-08-14 | | Release date: | 2021-10-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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7A47
 | | KRASG12C GDP form in complex with Cpd4 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide | | Authors: | Bertrand, T, Steier, V. | | Deposit date: | 2020-08-19 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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5NAG
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5N9K
 | | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) | | Descriptor: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | | Deposit date: | 2017-02-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.643 Å) | | Cite: | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Pharmaceuticals, 11, 2018
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6RNS
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6RVP
 | | SaFtsz-GDP-MetPyr | | Descriptor: | 1-methylpyrrolidin-2-one, CALCIUM ION, Cell division protein FtsZ, ... | | Authors: | Fernandez-Tornero, C, Andreu, J.M. | | Deposit date: | 2019-05-31 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Nucleotide-induced folding of cell division protein FtsZ from Staphylococcus aureus.
Febs J., 287, 2020
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5N9N
 | | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a) | | Descriptor: | (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one, ACETATE ION, Casein kinase II subunit alpha, ... | | Authors: | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | | Deposit date: | 2017-02-25 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors.
Pharmaceuticals, 11, 2018
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5NCJ
 | | GriE in complex with manganese, succinate and (2S,4R)-5-hydroxyleucine | | Descriptor: | (2S,4R)-5-hydroxyleucine, Leucine hydroxylase, MANGANESE (II) ION, ... | | Authors: | Lukat, P, Blankenfeldt, W, Mueller, R. | | Deposit date: | 2017-03-05 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.529 Å) | | Cite: | Biosynthesis of methyl-proline containing griselimycins, natural products with anti-tuberculosis activity.
Chem Sci, 8, 2017
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7A3O
 | | Crystal structure of dengue 1 virus envelope glycoprotein in complex with the scFv fragment of the broadly neutralizing human antibody EDE1 C10 | | Descriptor: | Core protein, GLYCEROL, SULFATE ION, ... | | Authors: | Sharma, A, Vaney, M.C, Guardado-Calvo, P, Duquerroy, S, Rouvinski, A, Rey, F.A. | | Deposit date: | 2020-08-18 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The epitope arrangement on flavivirus particles contributes to Mab C10's extraordinary neutralization breadth across Zika and dengue viruses.
Cell, 184, 2021
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6RW2
 | | Bicycle Toxin Conjugate bound to EphA2 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, ALA-ARG-ASP-CYS-PRO-LEU-VAL-ASN-PRO-LEU-CYS-LEU-HIS-PRO-GLY-TRP-THR-CYS, Ephrin type-A receptor 2, ... | | Authors: | Brown, D.G, Schroeder, S, Chen, L. | | Deposit date: | 2019-06-03 | | Release date: | 2020-04-08 | | Last modified: | 2020-05-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Identification and Optimization of EphA2-Selective Bicycles for the Delivery of Cytotoxic Payloads.
J.Med.Chem., 63, 2020
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6RP6
 | | Fragment AZ-019 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-phenyl-5-(piperidin-4-ylmethyl)thiophene-2-carboximidamide, CALCIUM ION, ... | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Patel, J, Castaldi, P, Ottmann, C. | | Deposit date: | 2019-05-14 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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7ADI
 | | KirBac3.1 W46R: role of a highly conserved tryptophan at the membrane-water interface of Kir channel | | Descriptor: | Inward rectifier potassium channel Kirbac3.1, MAGNESIUM ION, POTASSIUM ION | | Authors: | Venien-Bryan, C, Fagnen, C, De Zorzi, R, Bannwarth, L, Oubella, I, Haouz, A. | | Deposit date: | 2020-09-15 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Integrative Study of the Structural and Dynamical Properties of a KirBac3.1 Mutant: Functional Implication of a Highly Conserved Tryptophan in the Transmembrane Domain.
Int J Mol Sci, 23, 2021
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7A3R
 | | Crystal structure of dengue 1 virus envelope glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Core protein, alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Sharma, A, Vaney, M.C, Guardado-Calvo, P, Duquerroy, S, Rouvinski, A, Rey, F.A. | | Deposit date: | 2020-08-18 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | The epitope arrangement on flavivirus particles contributes to Mab C10's extraordinary neutralization breadth across Zika and dengue viruses.
Cell, 184, 2021
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6RW7
 | | An AA10 LPMO from the shipworm symbiont Teredinibacter turnerae | | Descriptor: | COPPER (I) ION, COPPER (II) ION, Carbohydrate binding module family 33 and 10 domain protein, ... | | Authors: | Fowler, C.A, Sabbadin, F, Ciano, L, Hemsworth, G.R, Elias, L, Bruce, N.C, McQueen-Mason, S, Walton, P, Davies, G.J. | | Deposit date: | 2019-06-04 | | Release date: | 2019-10-09 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery, activity and characterisation of an AA10 lytic polysaccharide oxygenase from the shipworm symbiontTeredinibacter turnerae.
Biotechnol Biofuels, 12, 2019
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6RPE
 | | Structure of 5% reduced KpDyP in complex with cyanide | | Descriptor: | CYANIDE ION, GLYCEROL, Iron-dependent peroxidase, ... | | Authors: | Pfanzagl, V, Beale, J, Hofbauer, S. | | Deposit date: | 2019-05-14 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray-induced photoreduction of heme metal centers rapidly induces active-site perturbations in a protein-independent manner.
J.Biol.Chem., 295, 2020
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5NDB
 | | Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor | | Descriptor: | (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase IMP-1, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2017-03-08 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Cyclobutanone Mimics of Intermediates in Metallo-beta-Lactamase Catalysis.
Chemistry, 24, 2018
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7A3N
 | | Crystal structure of Zika virus envelope glycoprotein in complex with the Fab fragment of the broadly neutralizing human antibody EDE1 C10 | | Descriptor: | CALCIUM ION, Core protein, EDE1 C10 Fab | | Authors: | Sharma, A, Vaney, M.C, Guardado-Calvo, P, Duquerroy, S, Rouvinski, A, Rey, F.A. | | Deposit date: | 2020-08-18 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The epitope arrangement on flavivirus particles contributes to Mab C10's extraordinary neutralization breadth across Zika and dengue viruses.
Cell, 184, 2021
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5NAD
 | | TTK kinase domain in complex with BAY 1217389 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Uitdehaag, J.C.M, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-27 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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7A3T
 | | Crystal structure of dengue 3 virus envelope glycoprotein in complex with the Fab fragment of the broadly neutralizing human antibody EDE1 C8 | | Descriptor: | Core protein, EDE1 C8 antibody Fab fragment, GLYCEROL, ... | | Authors: | Sharma, A, Vaney, M.C, Guardado-Calvo, P, Duquerroy, S, Rouvinski, A, Rey, F.A. | | Deposit date: | 2020-08-18 | | Release date: | 2021-12-08 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The epitope arrangement on flavivirus particles contributes to Mab C10's extraordinary neutralization breadth across Zika and dengue viruses.
Cell, 184, 2021
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5NB4
 | | Atomic resolution structure of C-phycoerythrin from marine cyanobacterium Phormidium sp. A09DM at pH 7.5 | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, HYDROGENPHOSPHATE ION, ... | | Authors: | Sonani, R.R, Roszak, A.W, Ortmann de Percin Northumberland, C, Madamwar, D, Cogdell, R.J. | | Deposit date: | 2017-03-01 | | Release date: | 2017-09-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | An improved crystal structure of C-phycoerythrin from the marine cyanobacterium Phormidium sp. A09DM.
Photosyn. Res., 135, 2018
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