2HDQ
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2HDS
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2HDU
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2I72
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![BU of 2i72 by Molmil](/molmil-images/mine/2i72) | AmpC beta-lactamase in complex with 5-diformylaminomethyl-benzo[b]thiophen-2-boronic acid | Descriptor: | Beta-lactamase, {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID | Authors: | Venturelli, A, Cancian, L, Tondi, D, Morandi, F, Cannazza, G, Segatore, B, Prati, F, Amicosante, G, Shoichet, B.K, Costi, M.P. | Deposit date: | 2006-08-30 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimizing Cell Permeation of an Antibiotic Resistance Inhibitor for Improved Efficacy J.Med.Chem., 50, 2007
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2EUQ
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![BU of 2euq by Molmil](/molmil-images/mine/2euq) | Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine | Descriptor: | 1-THIEN-3-YLMETHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUR
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![BU of 2eur by Molmil](/molmil-images/mine/2eur) | Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIDIN-4-YLMETHANOL, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2FFY
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![BU of 2ffy by Molmil](/molmil-images/mine/2ffy) | AmpC beta-lactamase N289A mutant in complex with a boronic acid deacylation transition state analog compound SM3 | Descriptor: | (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION, ... | Authors: | Chen, Y, Minasov, G, Roth, T.A, Prati, F, Shoichet, B.K. | Deposit date: | 2005-12-20 | Release date: | 2006-03-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | The deacylation mechanism of AmpC beta-lactamase at ultrahigh resolution J.Am.Chem.Soc., 128, 2006
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2EUO
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![BU of 2euo by Molmil](/molmil-images/mine/2euo) | Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine | Descriptor: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUS
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![BU of 2eus by Molmil](/molmil-images/mine/2eus) | Cytochrome c peroxidase (CCP) in complex with benzylamine | Descriptor: | BENZYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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1OWZ
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![BU of 1owz by Molmil](/molmil-images/mine/1owz) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 4-FluoroPhenEthyl Alcohol | Descriptor: | 4-FLUOROPHENETHYL ALCOHOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2003-03-31 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OVK
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![BU of 1ovk by Molmil](/molmil-images/mine/1ovk) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with N-Allyl-Aniline | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, Lysozyme, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2003-03-26 | Release date: | 2004-04-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OVH
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![BU of 1ovh by Molmil](/molmil-images/mine/1ovh) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Chloro-6-Methyl-Aniline | Descriptor: | 2-CHLORO-6-METHYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2003-03-26 | Release date: | 2004-04-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OWY
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![BU of 1owy by Molmil](/molmil-images/mine/1owy) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound With 2-Propyl-Aniline | Descriptor: | 2-PROPYL-ANILINE, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2003-03-31 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OV5
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![BU of 1ov5 by Molmil](/molmil-images/mine/1ov5) | T4 Lysozyme Cavity Mutant L99a/M102Q Bound With 2-Allylphenol | Descriptor: | 2-ALLYLPHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2003-03-25 | Release date: | 2004-04-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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1OV7
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![BU of 1ov7 by Molmil](/molmil-images/mine/1ov7) | T4 Lysozyme Cavity Mutant L99A/M102Q Bound with 2-Allyl-6-Methyl-Phenol | Descriptor: | 2-ALLYL-6-METHYL-PHENOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | Authors: | Wei, B.Q, Baase, W.A, Weaver, L.H, Matthews, B.W, Shoichet, B.K. | Deposit date: | 2003-03-25 | Release date: | 2004-04-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Testing a Flexible-receptor Docking Algorithm in a Model Binding Site J.Mol.Biol., 337, 2004
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5TVN
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![BU of 5tvn by Molmil](/molmil-images/mine/5tvn) | Crystal structure of the LSD-bound 5-HT2B receptor | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL, ... | Authors: | Wacker, D, Wang, S, McCorvy, J.D, Betz, R.M, Venkatakrishnan, A.J, Levit, A, Lansu, K, Schools, Z.L, Che, T, Nichols, D.E, Shoichet, B.K, Dror, R.O, Roth, B.L. | Deposit date: | 2016-11-09 | Release date: | 2017-02-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structure of an LSD-Bound Human Serotonin Receptor. Cell, 168, 2017
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5WIU
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![BU of 5wiu by Molmil](/molmil-images/mine/5wiu) | Structure of the human D4 Dopamine receptor in complex with Nemonapride | Descriptor: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | Deposit date: | 2017-07-20 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science, 358, 2017
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5WIV
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![BU of 5wiv by Molmil](/molmil-images/mine/5wiv) | Structure of the sodium-bound human D4 Dopamine receptor in complex with Nemonapride | Descriptor: | D(4) dopamine receptor, soluble cytochrome b562 chimera, DI(HYDROXYETHYL)ETHER, ... | Authors: | Wacker, D, Wang, S, Levit, A, Che, T, Betz, R.M, McCorvy, J.D, Venkatakrishnan, A.J, Huang, X.-P, Dror, R.O, Shoichet, B.K, Roth, B.L. | Deposit date: | 2017-07-20 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.143 Å) | Cite: | D4 dopamine receptor high-resolution structures enable the discovery of selective agonists. Science, 358, 2017
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5A7O
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![BU of 5a7o by Molmil](/molmil-images/mine/5a7o) | Crystal structure of human JMJD2A in complex with compound 42 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7P
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![BU of 5a7p by Molmil](/molmil-images/mine/5a7p) | Crystal structure of human JMJD2A in complex with compound 36 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A80
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![BU of 5a80 by Molmil](/molmil-images/mine/5a80) | Crystal structure of human JMJD2A in complex with compound 40 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[2-(3-methoxyphenyl)ethanoylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-11 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7Q
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![BU of 5a7q by Molmil](/molmil-images/mine/5a7q) | Crystal structure of human JMJD2A in complex with compound 30 | Descriptor: | 1,2-ETHANEDIOL, 2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | Authors: | Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Dixon-Clarke, S, MacKenzie, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7N
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![BU of 5a7n by Molmil](/molmil-images/mine/5a7n) | Crystal structure of human JMJD2A in complex with compound 43 | Descriptor: | 1,2-ETHANEDIOL, 2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Williams, E, Riesebos, E, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7W
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![BU of 5a7w by Molmil](/molmil-images/mine/5a7w) | Crystal structure of human JMJD2A in complex with compound 35 | Descriptor: | 1,2-ETHANEDIOL, 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-10 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5A7S
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![BU of 5a7s by Molmil](/molmil-images/mine/5a7s) | Crystal structure of human JMJD2A in complex with compound 44 | Descriptor: | 1,2-ETHANEDIOL, 2-(5-acetamido-2-oxidanyl-phenyl)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Nowak, R, Velupillai, S, Krojer, T, Gileadi, C, Johansson, C, Korczynska, M, Le, D.D, Younger, N, Gregori-Puigjane, E, Tumber, A, Iwasa, E, Pollock, S.B, Ortiz Torres, I, Kopec, J, Tallant, C, Froese, S, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Shoichet, B.K, Fujimori, D.G, Oppermann, U. | Deposit date: | 2015-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Docking and Linking of Fragments to Discover Jumonji Histone Demethylase Inhibitors. J.Med.Chem., 59, 2016
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