6QG8
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![BU of 6qg8 by Molmil](/molmil-images/mine/6qg8) | Structure of human Bcl-2 in complex with PUMA BH3 peptide | Descriptor: | Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1, Bcl-2-binding component 3 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QFM
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![BU of 6qfm by Molmil](/molmil-images/mine/6qfm) | Structure of human Mcl-1 in complex with PUMA BH3 peptide | Descriptor: | Bcl-2-binding component 3, CHLORIDE ION, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-10 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGH
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![BU of 6qgh by Molmil](/molmil-images/mine/6qgh) | Structure of human Bcl-2 in complex with ABT-263 | Descriptor: | 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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6QGJ
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![BU of 6qgj by Molmil](/molmil-images/mine/6qgj) | Structure of human Bcl-2 in complex with fragment/ABT-263 hybrid | Descriptor: | 4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | Deposit date: | 2019-01-11 | Release date: | 2019-06-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega, 4, 2019
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8J0I
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![BU of 8j0i by Molmil](/molmil-images/mine/8j0i) | Aldo-keto reductase KmAKR | Descriptor: | NADPH-dependent alpha-keto amide reductase, SODIUM ION | Authors: | Xu, S.Y, Zhou, L, Xu, Y, Wang, Y.J, Zheng, Y.G. | Deposit date: | 2023-04-11 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Aldo-keto reductase KmAKR from Kluyveromyces marxianus To Be Published
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6DJ7
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![BU of 6dj7 by Molmil](/molmil-images/mine/6dj7) | HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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8GRX
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![BU of 8grx by Molmil](/molmil-images/mine/8grx) | APOE4 receptor in complex with APOE4 NTD | Descriptor: | Apolipoprotein E, Leukocyte immunoglobulin-like receptor subfamily A member 6 | Authors: | Zhou, J, Wang, Y, Huang, G, Shi, Y. | Deposit date: | 2022-09-02 | Release date: | 2023-07-05 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | LilrB3 is a putative cell surface receptor of APOE4. Cell Res., 33, 2023
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6DXF
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![BU of 6dxf by Molmil](/molmil-images/mine/6dxf) | |
6DX7
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![BU of 6dx7 by Molmil](/molmil-images/mine/6dx7) | |
6DD2
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![BU of 6dd2 by Molmil](/molmil-images/mine/6dd2) | Crystal structure of Selaginella moellendorffii HCT | Descriptor: | Probable hydroxycinnamoyl transferase | Authors: | Levsh, O, Chiang, Y.C, Lam, C.K, Wang, Y, Weng, J.K. | Deposit date: | 2018-05-09 | Release date: | 2018-10-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9056 Å) | Cite: | Structural and dynamic basis of substrate permissiveness in hydroxycinnamoyltransferase (HCT). PLoS Comput. Biol., 14, 2018
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6DJ5
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![BU of 6dj5 by Molmil](/molmil-images/mine/6dj5) | HIV-1 protease with mutation L76V in complex with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | Deposit date: | 2018-05-24 | Release date: | 2018-10-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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6DXD
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![BU of 6dxd by Molmil](/molmil-images/mine/6dxd) | |
6DXB
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![BU of 6dxb by Molmil](/molmil-images/mine/6dxb) | |
6DX9
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![BU of 6dx9 by Molmil](/molmil-images/mine/6dx9) | |
6DXC
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![BU of 6dxc by Molmil](/molmil-images/mine/6dxc) | |
8DOF
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![BU of 8dof by Molmil](/molmil-images/mine/8dof) | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044 | Descriptor: | (2R)-2-cyclohexyl-2-[(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]amino}-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]ethan-1-ol, 1,2-ETHANEDIOL, SULFATE ION, ... | Authors: | Horanyi, P.S, Wang, Y, Todd, M.H, Abendroth, J, Edwards, T, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2022-07-13 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pseudomonas aeruginosa MurC with WYH9-2-P - OSA_001044 To Be Published
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8SNL
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![BU of 8snl by Molmil](/molmil-images/mine/8snl) | Structure of human ADAM17/iRhom2 sheddase complex | Descriptor: | CALCIUM ION, Disintegrin and metalloproteinase domain-containing protein 17, Inactive rhomboid protein 2, ... | Authors: | Zhao, H, Dai, Y, Wang, Y, Lee, C.H. | Deposit date: | 2023-04-27 | Release date: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.78 Å) | Cite: | Structure of human ADAM17/iRhom2 sheddase complex To Be Published
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8SNO
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![BU of 8sno by Molmil](/molmil-images/mine/8sno) | Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 2 | Descriptor: | CALCIUM ION, Disintegrin and metalloproteinase domain-containing protein 17, Inactive rhomboid protein 2 | Authors: | Zhao, H, Dai, Y, Wang, Y, Lee, C.H. | Deposit date: | 2023-04-27 | Release date: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.78 Å) | Cite: | Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 2 To Be Published
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8SNN
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![BU of 8snn by Molmil](/molmil-images/mine/8snn) | Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 1 | Descriptor: | CALCIUM ION, Disintegrin and metalloproteinase domain-containing protein 17, Inactive rhomboid protein 2 | Authors: | Zhao, H, Dai, Y, Wang, Y, Lee, C.H. | Deposit date: | 2023-04-27 | Release date: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.32 Å) | Cite: | Structure of mature human ADAM17/iRhom2 sheddase complex, conformation 1 To Be Published
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8SNM
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![BU of 8snm by Molmil](/molmil-images/mine/8snm) | Structure of mature human ADAM17/iRhom2 sheddase complex in complex with ADAM17 prodomain | Descriptor: | CALCIUM ION, Disintegrin and metalloproteinase domain-containing protein 17, Disintegrin and metalloproteinase domain-containing protein 17 propeptide, ... | Authors: | Zhao, H, Dai, Y, Wang, Y, Lee, C.H. | Deposit date: | 2023-04-27 | Release date: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.84 Å) | Cite: | Structure of mature human ADAM17/iRhom2 sheddase complex in complex with ADAM17 prodomain To Be Published
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1MS6
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![BU of 1ms6 by Molmil](/molmil-images/mine/1ms6) | Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | Descriptor: | Cathepsin S, MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE | Authors: | Ward, Y.D, Thomson, D.S, Frye, L.L, Cywin, C.L, Morwick, T, Emmanuel, M.J, Zindell, R, McNeil, D, Bekkali, Y, Giradot, M, Hrapchak, M, DeTuri, M, Crane, K, White, D, Pav, S, Wang, Y, Hao, M.H, Grygon, C.A, Labadia, M.E, Freeman, D.M, Davidson, W, Hopkins, J.L, Brown, M.L, Spero, D.M. | Deposit date: | 2002-09-19 | Release date: | 2003-04-22 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors J.Med.Chem., 45, 2002
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5FBJ
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![BU of 5fbj by Molmil](/molmil-images/mine/5fbj) | Complex structure of JMJD5 and substrate | Descriptor: | (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid, 2-OXOGLUTARIC ACID, Lysine-specific demethylase 8, ... | Authors: | Liu, H.L, Wang, Y, Wang, C, Zhang, G.Y. | Deposit date: | 2015-12-14 | Release date: | 2016-12-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | to be published To Be Published
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5XT4
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![BU of 5xt4 by Molmil](/molmil-images/mine/5xt4) | Crystal Structure of Transketolase in complex with TPP intermediate VIII' from Pichia Stipitis | Descriptor: | 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, T.L, Hsu, N.S, Wang, Y.L. | Deposit date: | 2017-06-16 | Release date: | 2018-06-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Evidence of Diradicals Involved in the Yeast Transketolase Catalyzed Keto-Transferring Reactions. Chembiochem, 19, 2018
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5XU2
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![BU of 5xu2 by Molmil](/molmil-images/mine/5xu2) | Crystal Structure of Transketolase in complex with TPP_III and fructose-6-phosphate from Pichia Stipitis | Descriptor: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, T.L, Hsu, N.S, Wang, Y.L. | Deposit date: | 2017-06-22 | Release date: | 2018-06-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | Evidence of Diradicals Involved in the Yeast Transketolase Catalyzed Keto-Transferring Reactions. Chembiochem, 19, 2018
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5XT0
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![BU of 5xt0 by Molmil](/molmil-images/mine/5xt0) | Crystal Structure of Transketolase in complex with TPP intermediate VIII from Pichia Stipitis | Descriptor: | 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, T.L, Hsu, N.S, Wang, Y.L. | Deposit date: | 2017-06-16 | Release date: | 2018-06-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Evidence of Diradicals Involved in the Yeast Transketolase Catalyzed Keto-Transferring Reactions. Chembiochem, 19, 2018
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