6GI4
 
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6QUU
 | | Crystal Structure of KRAS-G12D in complex with GMP-PCP | | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER | | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.477 Å) | | Cite: | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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7SGO
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6DLF
 | | Crystal structure of NTRI homodimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Neurotrimin | | Authors: | Ranaivoson, F.M, Turk, L.S, Ozkan, E, Montelione, G.T, Comoletti, D. | | Deposit date: | 2018-06-01 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.446 Å) | | Cite: | Structure of a heterodimer of neuronal cell surface proteins
Structure, 2019
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7APG
 | | Crystal structure of JAK3 in complex with FM587 (compound 9a) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, Tyrosine-protein kinase JAK3, ... | | Authors: | Chaikuad, A, Forster, M, Gehringer, M, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-10-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a Novel Class of Covalent Dual Inhibitors Targeting the Protein Kinases BMX and BTK.
Int J Mol Sci, 21, 2020
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6QU8
 | | Adenovirus Serotype 26 (Ad26) in complex with sialic acid, pH8.0 | | Descriptor: | 1,2-ETHANEDIOL, Fiber, N-acetyl-alpha-neuraminic acid, ... | | Authors: | Baker, A.T, Rizkallah, P.J, Parker, A.L, Mundy, R.M. | | Deposit date: | 2019-02-26 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Human adenovirus type 26 uses sialic acid-bearing glycans as a primary cell entry receptor.
Sci Adv, 5, 2019
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6GUB
 | | CDK2/CyclinA in complex with Flavopiridol | | Descriptor: | 2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one, Cyclin-A2, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | | Deposit date: | 2018-06-19 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition.
Cell Chem Biol, 26, 2019
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7AQ7
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583Y | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.608 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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6H7G
 | | Crystal structure of redox-sensitive phosphoribulokinase (PRK) from the green algae Chlamydomonas reinhardtii | | Descriptor: | Phosphoribulokinase, chloroplastic, SULFATE ION | | Authors: | Fermani, S, Sparla, F, Gurrieri, L, Demitri, N, Polentarutti, M, Falini, G, Trost, P, Lemaire, S.D. | | Deposit date: | 2018-07-31 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | ArabidopsisandChlamydomonasphosphoribulokinase crystal structures complete the redox structural proteome of the Calvin-Benson cycle.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6QVH
 | | Streptomyces lividans Ccsp mutant - H113A | | Descriptor: | COPPER (I) ION, cytosolic copper storage protein | | Authors: | Straw, M.L, Hough, M.A. | | Deposit date: | 2019-03-01 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | A Histidine Residue and a Tetranuclear Cuprous-thiolate Cluster Dominate the Copper Loading Landscape of a Copper Storage Protein from Streptomyces lividans.
Chemistry, 25, 2019
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8TRL
 | | T cell recognition of citrullinated alpha-enolase peptide presented by HLA-DR4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lim, J.J, Loh, T.J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2023-08-09 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The molecular basis underlying T cell specificity towards citrullinated epitopes presented by HLA-DR4.
Nat Commun, 15, 2024
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6JWM
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6DMJ
 | | A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6H7U
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8TV2
 | | Structure of apo FabS1C_L1 | | Descriptor: | CHLORIDE ION, S1C variant of Fab_L1 heavy chain, S1C variant of Fab_L1 light chain, ... | | Authors: | Singer, A.U, Bruce, H.A, Blazer, L, Adams, J.J, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2023-08-17 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Synthetic Antibodies targeting EPHA2 Induce Diverse Signaling-Competent Clusters with Differential Activation
To be published
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7AIG
 | | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR | | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | | Deposit date: | 2020-09-27 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
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6QPX
 | | Crystal structure of nitrite bound Y323A mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, HEME C, ... | | Authors: | Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S. | | Deposit date: | 2019-02-15 | | Release date: | 2019-11-06 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis.
Acs Catalysis, 9, 2019
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6K7R
 | | Crystal structure of thymidylate synthase from shrimp | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | | Authors: | Ma, Q, Zang, K, Liu, C. | | Deposit date: | 2019-06-08 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural analysis of a shrimp thymidylate synthase reveals species-specific interactions with dUMP and raltitrexed.
J Oceanol Limnol, 38, 2020
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7SGN
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6GL8
 | | Crystal structure of Bcl-2 in complex with the novel orally active inhibitor S55746 | | Descriptor: | Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | Authors: | Casara, P, Davidson, J, Claperon, A, Le Toumelin-Braizat, G, Vogler, M, Bruno, A, Chanrion, M, Lysiak-Auvity, G, Le Diguarher, T, Starck, J.B, Chen, I, Whitehead, N, Graham, C, Matassova, N, Dokurno, P, Pedder, C, Wang, Y, Qiu, S, Girard, A.M, Schneider, E, Grave, F, Studeny, A, Guasconi, G, Rocchetti, F, Maiga, S, Henlin, J.M, Colland, F, Kraus-Berthier, L, Le Gouill, S, Dyer, M.J.S, Hubbard, R, Wood, M, Amiot, M, Cohen, G.M, Hickman, J.A, Morris, E, Murray, J, Geneste, O. | | Deposit date: | 2018-05-23 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth.
Oncotarget, 9, 2018
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8TLR
 | | Crystal Structure of human HRAS G12C covalently bound to AMG 510 | | Descriptor: | AMG 510 (bound form), GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Morstein, J, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2023-07-27 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.70003951 Å) | | Cite: | Targeting Ras-, Rho-, and Rab-family GTPases via a conserved cryptic pocket.
Cell, 2024
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6QQ2
 | | Crystal structure of nitrite bound Y323F mutant of haem-Cu containing nitrite reductase from Ralstonia pickettii | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, HEME C, ... | | Authors: | Antonyuk, S.V, Shenoy, R.T, Hedison, T.M, Eady, R.R, Hasnain, S.S, Scrutton, N.S. | | Deposit date: | 2019-02-16 | | Release date: | 2019-11-06 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Unexpected Roles of a Tether Harboring a Tyrosine Gatekeeper Residue in Modular Nitrite Reductase Catalysis.
Acs Catalysis, 9, 2019
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6CVC
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7SGP
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7BKW
 | | Endothiapepsin structure obtained at 100K with fragment BTB09871 bound | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment BTB09871 bound
To Be Published
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