2UZO
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![BU of 2uzo by Molmil](/molmil-images/mine/2uzo) | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-04-30 | Release date: | 2007-06-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping. Bioorg.Med.Chem.Lett., 17, 2007
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1BMB
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![BU of 1bmb by Molmil](/molmil-images/mine/1bmb) | GRB2-SH2 DOMAIN IN COMPLEX WITH KPFY*VNVEF (PKF270-974) | Descriptor: | PROTEIN (GROWTH FACTOR RECEPTOR BOUND PROTEIN 2), PROTEIN (PKF270-974) | Authors: | Rondeau, J.M, Zurini, M. | Deposit date: | 1998-07-23 | Release date: | 1998-07-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and conformational requirements for high-affinity binding to the SH2 domain of Grb2(1). J.Med.Chem., 42, 1999
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6PJI
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![BU of 6pji by Molmil](/molmil-images/mine/6pji) | HIV-1 Protease NL4-3 WT in Complex with LR3-43 | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PLI
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![BU of 6pli by Molmil](/molmil-images/mine/6pli) | Crystal Structure of EcDsbA in a complex with purified oxadiazole 11 | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-07-01 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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1BM2
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![BU of 1bm2 by Molmil](/molmil-images/mine/1bm2) | |
2V0D
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![BU of 2v0d by Molmil](/molmil-images/mine/2v0d) | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | Descriptor: | 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE, CELL DIVISION PROTEIN KINASE 2, CHLORIDE ION | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | Deposit date: | 2007-05-14 | Release date: | 2007-06-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping. Bioorg.Med.Chem.Lett., 17, 2007
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6PJK
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![BU of 6pjk by Molmil](/molmil-images/mine/6pjk) | HIV-1 Protease NL4-3 WT in Complex with LR3-29 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PC9
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![BU of 6pc9 by Molmil](/molmil-images/mine/6pc9) | Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6 | Descriptor: | 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-17 | Release date: | 2020-05-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
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5IUB
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![BU of 5iub by Molmil](/molmil-images/mine/5iub) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IU7
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![BU of 5iu7 by Molmil](/molmil-images/mine/5iu7) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A resolution | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine, ... | Authors: | Segala, E, Guo, D, Cheng, R.K.Y, Bortolato, A, Deflorian, F, Dore, A.S, Errey, J.C, Heitman, L.H, Ijzerman, A.P, Marshall, F.H, Cooke, R.M. | Deposit date: | 2016-03-17 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. J.Med.Chem., 59, 2016
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5IUI
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![BU of 5iui by Molmil](/molmil-images/mine/5iui) | Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4 | Descriptor: | ALK tyrosine kinase receptor, N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | Authors: | Tu, C.H, Wu, S.Y. | Deposit date: | 2016-03-18 | Release date: | 2016-05-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK). J.Med.Chem., 59, 2016
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6PIQ
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![BU of 6piq by Molmil](/molmil-images/mine/6piq) | Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-26 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PG2
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![BU of 6pg2 by Molmil](/molmil-images/mine/6pg2) | Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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1P4F
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![BU of 1p4f by Molmil](/molmil-images/mine/1p4f) | DEATH ASSOCIATED PROTEIN KINASE CATALYTIC DOMAIN WITH BOUND INHIBITOR FRAGMENT | Descriptor: | 5,6-Dihydro-benzo[H]cinnolin-3-ylamine, Death-associated protein kinase 1 | Authors: | Velentza, A.V, Wainwright, M.S, Zasadzki, M, Mirzoeva, S, Haiech, J, Focia, P.J, Egli, M, Watterson, D.M. | Deposit date: | 2003-04-23 | Release date: | 2004-09-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | An aminopyridazine-based inhibitor of a pro-apoptotic protein kinase attenuates hypoxia-ischemia induced acute brain injury. Bioorg.Med.Chem.Lett., 13, 2003
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6PJB
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![BU of 6pjb by Molmil](/molmil-images/mine/6pjb) | HIV-1 Protease NL4-3 WT in Complex with Lopinavir | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PJN
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![BU of 6pjn by Molmil](/molmil-images/mine/6pjn) | HIV-1 Protease NL4-3 WT in Complex with LR2-41 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PBI
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![BU of 6pbi by Molmil](/molmil-images/mine/6pbi) | Crystal Structure of EcDsbA in a complex with purified morpholine 8 | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-13 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PJL
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![BU of 6pjl by Molmil](/molmil-images/mine/6pjl) | HIV-1 Protease NL4-3 WT in Complex with LR3-95 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.993 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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3KF7
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![BU of 3kf7 by Molmil](/molmil-images/mine/3kf7) | Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound | Descriptor: | 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide, Mitogen-activated protein kinase 14 | Authors: | Shieh, H.-S, Williams, J.M, Stegeman, R.A, Xing, L, Jerome, K.D. | Deposit date: | 2009-10-27 | Release date: | 2009-12-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition. Bioorg.Med.Chem.Lett., 20, 2010
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6PGJ
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![BU of 6pgj by Molmil](/molmil-images/mine/6pgj) | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-24 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PJE
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![BU of 6pje by Molmil](/molmil-images/mine/6pje) | HIV-1 Protease NL4-3 WT in Complex with LR2-43 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.922 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PJO
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![BU of 6pjo by Molmil](/molmil-images/mine/6pjo) | HIV-1 Protease NL4-3 WT in Complex with LR2-42 | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PG1
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![BU of 6pg1 by Molmil](/molmil-images/mine/6pg1) | Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PDH
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![BU of 6pdh by Molmil](/molmil-images/mine/6pdh) | Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PJH
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![BU of 6pjh by Molmil](/molmil-images/mine/6pjh) | HIV-1 Protease NL4-3 WT in Complex with LR3-28 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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