2WI4
| Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | Descriptor: | 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine, HEAT SHOCK PROTEIN, HSP 90-ALPHA | Authors: | Brough, P.A, Barril, X, Borgognoni, J, Chene, P, Davies, N.G.M, Davis, B, Drysdale, M.J, Dymock, B, Eccles, S.A, Garcia-Echeverria, C, Fromont, C, Hayes, A, Hubbard, R.E, Jordan, A.M, Rugaard-Jensen, M, Massey, A, Merret, A, Padfield, A, Parsons, R, Radimerski, T, Raynaud, F.I, Robertson, A, Roughley, S.D, Schoepfer, J, Simmonite, H, Surgenor, A, Valenti, M, Walls, S, Webb, P, Wood, M, Workman, P, Wright, L.M. | Deposit date: | 2009-05-08 | Release date: | 2009-07-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Combining Hit Identification Strategies: Fragment- Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-D]Pyrimidine Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 52, 2009
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1AIE
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2B35
| Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by triclosan | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | Authors: | Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A. | Deposit date: | 2005-09-19 | Release date: | 2006-03-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains
of Mycobacterium tuberculosis ACS Chem.Biol., 1, 2006
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2B37
| Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-octyl-2-phenoxyphenol | Descriptor: | 5-OCTYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A. | Deposit date: | 2005-09-19 | Release date: | 2006-03-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains
of Mycobacterium tuberculosis ACS Chem.Biol., 1, 2006
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2B36
| Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by 5-pentyl-2-phenoxyphenol | Descriptor: | 5-PENTYL-2-PHENOXYPHENOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Sullivan, T.J, Truglio, J.J, Novichenok, P, Stratton, C, Zhang, X, Kaur, T, Johnson, F, Boyne, M.S, Amin, A. | Deposit date: | 2005-09-19 | Release date: | 2006-03-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains
of Mycobacterium tuberculosis ACS Chem.Biol., 1, 2006
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2FHS
| Structure of Acyl Carrier Protein Bound to FabI, the Enoyl Reductase from Escherichia Coli | Descriptor: | Acyl carrier protein, enoyl-[acyl-carrier-protein] reductase, NADH-dependent | Authors: | Kolappan, S, Novichenok, P, Rafi, S, Simmerling, C, Tonge, P.J, Kisker, C. | Deposit date: | 2005-12-27 | Release date: | 2006-10-17 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of Acyl Carrier Protein Bound to FabI, the FASII Enoyl Reductase from Escherichia coli. J.Biol.Chem., 281, 2006
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8H7B
| The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA | Descriptor: | 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Zhu, C.J, Zhang, Z.M. | Deposit date: | 2022-10-19 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.46408451 Å) | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases. J.Am.Chem.Soc., 2023
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8H7F
| The crystal structure of human abl1 kinase domain in complex with abl1-B-EBA | Descriptor: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea, Tyrosine-protein kinase ABL1 | Authors: | Zhu, C.J, Zhang, Z.M. | Deposit date: | 2022-10-20 | Release date: | 2023-03-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.45013428 Å) | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases. J.Am.Chem.Soc., 2023
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8H7H
| The crystal structure of human abl1 kinase domain in complex with abl1-A-EBA | Descriptor: | 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide, Tyrosine-protein kinase ABL1 | Authors: | Zhu, C.J, Zhang, Z.M. | Deposit date: | 2022-10-20 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.27789712 Å) | Cite: | 2-Ethynylbenzaldehyde-Based, Lysine-Targeting Irreversible Covalent Inhibitors for Protein Kinases and Nonkinases. J.Am.Chem.Soc., 2023
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7W7Y
| The crystal structure of human abl1 kinase domain in complex with ABL2-A5 | Descriptor: | 5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide, Tyrosine-protein kinase ABL1 | Authors: | Zhu, C, Zhang, Z.M. | Deposit date: | 2021-12-06 | Release date: | 2022-04-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.20003033 Å) | Cite: | Cell-Active, Reversible, and Irreversible Covalent Inhibitors That Selectively Target the Catalytic Lysine of BCR-ABL Kinase. Angew.Chem.Int.Ed.Engl., 61, 2022
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7W7X
| The crystal structure of human abl1 kinase domain in complex with ABL1-A11 | Descriptor: | 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase ABL1 | Authors: | Zhu, C, Zhang, Z.M. | Deposit date: | 2021-12-06 | Release date: | 2022-04-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.0000093 Å) | Cite: | Cell-Active, Reversible, and Irreversible Covalent Inhibitors That Selectively Target the Catalytic Lysine of BCR-ABL Kinase. Angew.Chem.Int.Ed.Engl., 61, 2022
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7YTV
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3JVS
| Characterization of the Chk1 allosteric inhibitor binding site | Descriptor: | 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1-ylhydrazinecarboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Chen, P. | Deposit date: | 2009-09-17 | Release date: | 2009-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Characterization of the CHK1 allosteric inhibitor binding site. Biochemistry, 48, 2009
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3JVR
| Characterization of the Chk1 allosteric inhibitor binding site | Descriptor: | (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)carbamate, Serine/threonine-protein kinase Chk1 | Authors: | Chen, P. | Deposit date: | 2009-09-17 | Release date: | 2009-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Characterization of the CHK1 allosteric inhibitor binding site. Biochemistry, 48, 2009
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7T4E
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7T4D
| Pore structure of pore-forming toxin Epx4 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Epx4 | Authors: | Xiong, X.Z, Dong, M, Yang, P, Abraham, J. | Deposit date: | 2021-12-09 | Release date: | 2022-03-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Emerging enterococcus pore-forming toxins with MHC/HLA-I as receptors. Cell, 185, 2022
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5WQE
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5WTJ
| Crystal structure of an endonuclease | Descriptor: | CRISPR-associated endoribonuclease C2c2 | Authors: | Liu, L, Wang, Y. | Deposit date: | 2016-12-13 | Release date: | 2017-02-08 | Last modified: | 2017-08-30 | Method: | X-RAY DIFFRACTION (3.503 Å) | Cite: | Two Distant Catalytic Sites Are Responsible for C2c2 RNase Activities Cell, 168, 2017
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4JGV
| Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with THPN | Descriptor: | 1-(3,4,5-trihydroxyphenyl)nonan-1-one, GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | Authors: | Zhang, Q, Li, F, Li, A, Tian, X, Wan, W, Wan, Y, Chen, H, Xing, Y, Wu, Q, Lin, T. | Deposit date: | 2013-03-04 | Release date: | 2013-12-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Orphan nuclear receptor TR3 acts in autophagic cell death via mitochondrial signaling pathway. Nat.Chem.Biol., 10, 2014
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8IFQ
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFS
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFP
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFR
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IGX
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFT
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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