7BT6
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7BTB
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6FS1
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![BU of 6fs1 by Molmil](/molmil-images/mine/6fs1) | MCL1 in complex with an indole acid ligand | Descriptor: | 1,2-ETHANEDIOL, 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Kasmirski, S, Hargreaves, D. | Deposit date: | 2018-02-18 | Release date: | 2018-12-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia. Nat Commun, 9, 2018
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4X8C
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![BU of 4x8c by Molmil](/molmil-images/mine/4x8c) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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6P94
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![BU of 6p94 by Molmil](/molmil-images/mine/6p94) | Human APE1 C65A AP-endonuclease product complex | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Whitaker, A.W, Stark, W.J, Freudenthal, B.D. | Deposit date: | 2019-06-09 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Functions of the major abasic endonuclease (APE1) in cell viability and genotoxin resistance. Mutagenesis, 35, 2020
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6P93
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![BU of 6p93 by Molmil](/molmil-images/mine/6p93) | Human APE1 K98A AP-endonuclease product complex | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Whitaker, A.W, Stark, W.J, Freudenthal, B.D. | Deposit date: | 2019-06-09 | Release date: | 2020-01-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Functions of the major abasic endonuclease (APE1) in cell viability and genotoxin resistance. Mutagenesis, 35, 2020
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6ZOQ
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![BU of 6zoq by Molmil](/molmil-images/mine/6zoq) | Oestrogen receptor ligand binding domain in complex with compound 16 | Descriptor: | Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine | Authors: | Breed, J. | Deposit date: | 2020-07-07 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist. J.Med.Chem., 63, 2020
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6ZOS
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![BU of 6zos by Molmil](/molmil-images/mine/6zos) | Oestrogen receptor ligand binding domain in complex with compound 18 | Descriptor: | 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2020-07-07 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist. J.Med.Chem., 63, 2020
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6ZOR
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![BU of 6zor by Molmil](/molmil-images/mine/6zor) | Oestrogen receptor ligand binding domain in complex with compound 28 | Descriptor: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor | Authors: | Breed, J. | Deposit date: | 2020-07-07 | Release date: | 2021-01-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist. J.Med.Chem., 63, 2020
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6FS2
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![BU of 6fs2 by Molmil](/molmil-images/mine/6fs2) | MCL1 in complex with indole acid ligand | Descriptor: | 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Hargreaves, D. | Deposit date: | 2018-02-18 | Release date: | 2018-12-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia. Nat Commun, 9, 2018
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6FS0
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6HM7
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6HM6
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2XUE
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![BU of 2xue by Molmil](/molmil-images/mine/2xue) | CRYSTAL STRUCTURE OF JMJD3 | Descriptor: | 2-OXOGLUTARIC ACID, FE (III) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ... | Authors: | Chung, C, Rowland, P, Mosley, J, Thomas, P.J. | Deposit date: | 2010-10-19 | Release date: | 2011-12-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response Nature, 488, 2012
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5LMA
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5LMB
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4A9O
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![BU of 4a9o by Molmil](/molmil-images/mine/4a9o) | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole | Descriptor: | 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ... | Authors: | Chung, C.W, Bamborough, P. | Deposit date: | 2011-11-26 | Release date: | 2012-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem., 55, 2012
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4ASK
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![BU of 4ask by Molmil](/molmil-images/mine/4ask) | CRYSTAL STRUCTURE OF JMJD3 WITH GSK-J1 | Descriptor: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, COBALT (II) ION, LYSINE-SPECIFIC DEMETHYLASE 6B, ... | Authors: | Chung, C, Mosley, J, Liddle, J. | Deposit date: | 2012-05-01 | Release date: | 2012-07-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A Selective Jumonji H3K27 Demethylase Inhibitor Modulates the Proinflammatory Macrophage Response Nature, 488, 2012
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4AKN
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![BU of 4akn by Molmil](/molmil-images/mine/4akn) | N-Terminal Bromodomain of Human BRD2 With tbutyl-phenyl-amino- dimethyl-oxazolyl-quinoline-carboxylic acid | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ... | Authors: | Chung, C, Lamotte, Y, Donche, F, Bouillot, A, Mirguet, O. | Deposit date: | 2012-02-26 | Release date: | 2012-07-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A). Bioorg.Med.Chem.Lett., 22, 2012
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4A9M
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![BU of 4a9m by Molmil](/molmil-images/mine/4a9m) | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | Descriptor: | BROMODOMAIN CONTAINING 2, N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide, SULFATE ION | Authors: | Chung, C, Bamborough, P. | Deposit date: | 2011-11-26 | Release date: | 2012-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem., 55, 2012
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4ALG
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![BU of 4alg by Molmil](/molmil-images/mine/4alg) | N-Terminal Bromodomain of Human BRD2 With IBET-151 | Descriptor: | 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE, ACETATE ION, BROMODOMAIN-CONTAINING PROTEIN 2, ... | Authors: | Chung, C, Lamotte, Y, Donche, F, Bouillot, A, Mirguet, O. | Deposit date: | 2012-03-03 | Release date: | 2012-07-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification of a Novel Series of Bet Family Bromodomain Inhibitors: Binding Mode and Profile of I-Bet151 (Gsk1210151A). Bioorg.Med.Chem.Lett., 22, 2012
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4A9N
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![BU of 4a9n by Molmil](/molmil-images/mine/4a9n) | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | Authors: | Chung, C, Bamborough, P. | Deposit date: | 2011-11-26 | Release date: | 2012-02-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem., 55, 2012
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4ALH
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![BU of 4alh by Molmil](/molmil-images/mine/4alh) | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3,5 dimethyl-4-phenyl-1,2- oxazole | Descriptor: | 1,2-ETHANEDIOL, 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ... | Authors: | Chung, C.W, Bamborough, P. | Deposit date: | 2012-03-03 | Release date: | 2012-04-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem., 55, 2012
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5AD2
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![BU of 5ad2 by Molmil](/molmil-images/mine/5ad2) | Bivalent binding to BET bromodomains | Descriptor: | (3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
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5AD3
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![BU of 5ad3 by Molmil](/molmil-images/mine/5ad3) | Bivalent binding to BET bromodomains | Descriptor: | 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, BROMODOMAIN-CONTAINING PROTEIN 4 | Authors: | Waring, M.J, Chen, H, Rabow, A.A, Walker, G, Bobby, R, Boiko, S, Bradbury, R.H, Callis, R, Dale, I, Daniels, D, Flavell, L, Holdgate, G, Jowitt, T.A, Kikhney, A, McAlister, M, Ogg, D, Patel, J, Petteruti, P, Robb, G.R, Robers, M, Stratton, N, Svergun, D.I, Wang, W, Whittaker, D. | Deposit date: | 2015-08-19 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Potent and Selective Bivalent Inhibitors of Bet Bromodomains Nat.Chem.Biol., 12, 2016
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