5LZ9
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![BU of 5lz9 by Molmil](/molmil-images/mine/5lz9) | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase, ... | Authors: | Woolford, A, Day, P. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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1HWP
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![BU of 1hwp by Molmil](/molmil-images/mine/1hwp) | EBULIN COMPLEXED WITH PTEROIC ACID, TRIGONAL CRYSTAL FORM | Descriptor: | EBULIN, PTEROIC ACID, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ... | Authors: | Pascal, J.M, Day, P.J, Monzingo, A.F, Ernst, S.R, Robertus, J.D. | Deposit date: | 2001-01-09 | Release date: | 2001-01-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | 2.8-A crystal structure of a nontoxic type-II ribosome-inactivating protein, ebulin l. Proteins, 43, 2001
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1HWM
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![BU of 1hwm by Molmil](/molmil-images/mine/1hwm) | EBULIN,ORTHORHOMBIC CRYSTAL FORM MODEL | Descriptor: | EBULIN, alpha-D-mannopyranose-(1-3)-[beta-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose | Authors: | Pascal, J.M, Day, P.J, Monzingo, A.F, Ernst, S.R, Robertus, J.D. | Deposit date: | 2001-01-09 | Release date: | 2001-01-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 2.8-A crystal structure of a nontoxic type-II ribosome-inactivating protein, ebulin l. Proteins, 43, 2001
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1HWN
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![BU of 1hwn by Molmil](/molmil-images/mine/1hwn) | EBULIN COMPLEXED WITH GALACTOSE, TRIGONAL CRYSTAL FORM | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, EBULIN, beta-D-galactopyranose | Authors: | Pascal, J.M, Day, P.J, Monzingo, A.F, Ernst, S.R, Robertus, J.D. | Deposit date: | 2001-01-09 | Release date: | 2001-01-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 2.8-A crystal structure of a nontoxic type-II ribosome-inactivating protein, ebulin l. Proteins, 43, 2001
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5LZ5
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![BU of 5lz5 by Molmil](/molmil-images/mine/5lz5) | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | Descriptor: | 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | Authors: | Woolford, A.J.A, Day, P.J. | Deposit date: | 2016-09-29 | Release date: | 2016-12-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
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4CXJ
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![BU of 4cxj by Molmil](/molmil-images/mine/4cxj) | BTB domain of KEAP1 C151W mutant | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-07 | Release date: | 2014-06-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4CXT
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![BU of 4cxt by Molmil](/molmil-images/mine/4cxt) | BTB domain of KEAP1 in complex with CDDO | Descriptor: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-08 | Release date: | 2014-06-18 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4CXI
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![BU of 4cxi by Molmil](/molmil-images/mine/4cxi) | BTB domain of KEAP1 | Descriptor: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | Authors: | Cleasby, A, Yon, J, Day, P.J, Richardson, C, Tickle, I.J, Williams, P.A, Callahan, J.F, Carr, R, Concha, N, Kerns, J.K, Qi, H, Sweitzer, T, Ward, P, Davies, T.G. | Deposit date: | 2014-04-07 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure of the Btb Domain of Keap1 and its Interaction with the Triterpenoid Antagonist Cddo. Plos One, 9, 2014
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4D2W
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![BU of 4d2w by Molmil](/molmil-images/mine/4d2w) | Structure of MELK in complex with inhibitors | Descriptor: | 4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-13 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4D2V
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![BU of 4d2v by Molmil](/molmil-images/mine/4d2v) | Structure of MELK in complex with inhibitors | Descriptor: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-13 | Release date: | 2014-10-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4D2T
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![BU of 4d2t by Molmil](/molmil-images/mine/4d2t) | Structure of MELK in complex with inhibitors | Descriptor: | 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-13 | Release date: | 2014-10-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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4D2P
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![BU of 4d2p by Molmil](/molmil-images/mine/4d2p) | Structure of MELK in complex with inhibitors | Descriptor: | 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium, MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE | Authors: | Johnson, C.N, Berdini, V, Beke, L, Bonnet, P, Brehmer, D, Coyle, J.E, Day, P.J, Frederickson, M, Freyne, E.J.E, Gilissen, R.A.H.J, Hamlett, C.C.F, Howard, S, Meerpoel, L, McMenamin, R, Patel, S, Rees, D.C, Sharff, A, Sommen, F, Wu, T, Linders, J.T.M. | Deposit date: | 2014-05-12 | Release date: | 2014-10-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Fragment-Based Discovery of Type I Inhibitors of Maternal Embryonic Leucine Zipper Kinase Acs Med.Chem.Lett., 6, 2015
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1W0E
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![BU of 1w0e by Molmil](/molmil-images/mine/1w0e) | Crystal structure of human cytochrome P450 3A4 | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-06-03 | Release date: | 2004-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone Science, 305, 2004
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1HWO
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![BU of 1hwo by Molmil](/molmil-images/mine/1hwo) | EBULIN COMPLEXED WITH LACTOSE, TRIGONAL CRYSTAL FORM | Descriptor: | EBULIN, beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Pascal, J.M, Day, P.J, Monzingo, A.F, Ernst, S.R, Robertus, J.D. | Deposit date: | 2001-01-09 | Release date: | 2001-01-24 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | 2.8-A crystal structure of a nontoxic type-II ribosome-inactivating protein, ebulin l. Proteins, 43, 2001
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1BR6
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![BU of 1br6 by Molmil](/molmil-images/mine/1br6) | RICIN A CHAIN (RECOMBINANT) COMPLEX WITH PTEROIC ACID | Descriptor: | PROTEIN (RICIN), PTEROIC ACID | Authors: | Hollis, T, Yan, X, Svinth, M, Day, P, Monzingo, A.F, Milne, G.W.A, Robertus, J.D. | Deposit date: | 1998-08-27 | Release date: | 1998-09-02 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-based identification of a ricin inhibitor. J.Mol.Biol., 266, 1997
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2H0T
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![BU of 2h0t by Molmil](/molmil-images/mine/2h0t) | |
6V8C
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![BU of 6v8c by Molmil](/molmil-images/mine/6v8c) | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators | Descriptor: | 3-aminocyclohexa-1,3-diene-1-carboxylic acid, Ornithine aminotransferase, mitochondrial, ... | Authors: | Zhu, W, Doubleday, P.T, Catlin, D.S, Weerawarna, P, Butrin, A, Shen, S, Kelleher, N.L, Liu, D, Silverman, R.B. | Deposit date: | 2019-12-10 | Release date: | 2020-12-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators To Be Published
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4QYY
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![BU of 4qyy by Molmil](/molmil-images/mine/4qyy) | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | Deposit date: | 2014-07-26 | Release date: | 2014-11-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase. J.Med.Chem., 57, 2014
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6V8D
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![BU of 6v8d by Molmil](/molmil-images/mine/6v8d) | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators | Descriptor: | (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid, Ornithine aminotransferase, mitochondrial, ... | Authors: | Zhu, W, Doubleday, P.T, Catlin, D.S, Weerawarna, P, Butrin, A, Shen, S, Kelleher, N.L, Liu, D, Silverman, R.B. | Deposit date: | 2019-12-10 | Release date: | 2020-12-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators To Be Published
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6OIA
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![BU of 6oia by Molmil](/molmil-images/mine/6oia) | (1S,3S)-3-amino-4-(perfluoropropan-2-ylidene)cyclopentane-1-carboxylic acid hydrochloride, a potent inhibitor of ornithine aminotransferase | Descriptor: | (1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid, GLYCEROL, Ornithine aminotransferase, ... | Authors: | Catlin, D.S, Liu, D, Moschitto, M.J, Doubleday, P.F, Kelleher, N, Silverman, R.B. | Deposit date: | 2019-04-09 | Release date: | 2019-09-18 | Last modified: | 2020-04-01 | Method: | X-RAY DIFFRACTION (1.777 Å) | Cite: | Mechanism of Inactivation of Ornithine Aminotransferase by (1S,3S)-3-Amino-4-(hexafluoropropan-2-ylidenyl)cyclopentane-1-carboxylic Acid. J.Am.Chem.Soc., 141, 2019
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6DCG
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![BU of 6dcg by Molmil](/molmil-images/mine/6dcg) | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | Deposit date: | 2018-05-06 | Release date: | 2018-08-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology. ACS Med Chem Lett, 9, 2018
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3U1O
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![BU of 3u1o by Molmil](/molmil-images/mine/3u1o) | THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, Northeast Structural Genomics Consortium Target OR49 | Descriptor: | De Novo design cysteine esterase ECH19, SODIUM ION, SULFATE ION | Authors: | Kuzin, A, Su, M, Lew, S, Forouhar, F, Seetharaman, J, Daya, P, Xiao, R, Ciccosanti, C, Richter, F, Everett, J.K, Acton, T.B, Baker, D, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2011-09-30 | Release date: | 2011-10-26 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.494 Å) | Cite: | Computational design of catalytic dyads and oxyanion holes for ester hydrolysis. J.Am.Chem.Soc., 134, 2012
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2H10
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![BU of 2h10 by Molmil](/molmil-images/mine/2h10) | |
2H0Y
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![BU of 2h0y by Molmil](/molmil-images/mine/2h0y) | |
2H5S
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![BU of 2h5s by Molmil](/molmil-images/mine/2h5s) | SA2-13 penam sulfone complexed to wt SHV-1 beta-lactamase | Descriptor: | (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, SHV-1 beta-lactamase | Authors: | van den Akker, F, Padayatti, P.S. | Deposit date: | 2006-05-27 | Release date: | 2006-10-17 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Rational Design of a beta-Lactamase Inhibitor Achieved via Stabilization of the trans-Enamine Intermediate: 1.28 A Crystal Structure of wt SHV-1 Complex with a Penam Sulfone. J.Am.Chem.Soc., 128, 2006
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