8QUX
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![BU of 8qux by Molmil](/molmil-images/mine/8qux) | Hexameric HIV-1 CA in complex with DDD00100333 | 分子名称: | 1,2-ETHANEDIOL, 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one, Spacer peptide 1 | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-17 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QV9
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![BU of 8qv9 by Molmil](/molmil-images/mine/8qv9) | Hexameric HIV-1 CA in complex with DDD01829021 | 分子名称: | 1,2-ETHANEDIOL, 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one, Spacer peptide 1 | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-17 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QUK
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![BU of 8quk by Molmil](/molmil-images/mine/8quk) | Hexameric HIV-1 CA in complex with DDD00100439 | 分子名称: | (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate, 1,2-ETHANEDIOL, Spacer peptide 1 | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-16 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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8QV4
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![BU of 8qv4 by Molmil](/molmil-images/mine/8qv4) | Hexameric HIV-1 CA in complex with DDD01728503 | 分子名称: | 1,2-ETHANEDIOL, Spacer peptide 1, ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate | 著者 | Petit, A.P, Fyfe, P.K. | 登録日 | 2023-10-17 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Application of an NMR/crystallography fragment screening platform for the assessment and rapid discovery of new HIV-CA binding fragments. Chemmedchem, 2024
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5UGC
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![BU of 5ugc by Molmil](/molmil-images/mine/5ugc) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-08 | 公開日 | 2017-03-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5UG8
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![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2017-04-26 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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2XNO
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![BU of 2xno by Molmil](/molmil-images/mine/2xno) | Structure of Nek2 bound to CCT243779 | 分子名称: | 1,2-ETHANEDIOL, 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide, CHLORIDE ION, ... | 著者 | Mas-Droux, C, Bayliss, R. | 登録日 | 2010-08-05 | 公開日 | 2011-03-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship. J.Med.Chem., 54, 2011
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2XNM
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![BU of 2xnm by Molmil](/molmil-images/mine/2xnm) | Structure of NEK2 bound to CCT | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE, ... | 著者 | Mas-Droux, C, Bayliss, R. | 登録日 | 2010-08-05 | 公開日 | 2011-03-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship. J.Med.Chem., 54, 2011
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2XNP
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![BU of 2xnp by Molmil](/molmil-images/mine/2xnp) | Structure of Nek2 bound to CCT244858 | 分子名称: | 1,2-ETHANEDIOL, 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, CHLORIDE ION, ... | 著者 | Mas-Droux, C, Bayliss, R. | 登録日 | 2010-08-05 | 公開日 | 2011-03-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship. J.Med.Chem., 54, 2011
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2XNN
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![BU of 2xnn by Molmil](/molmil-images/mine/2xnn) | Structure of Nek2 bound to CCT242430 | 分子名称: | 1,2-ETHANEDIOL, 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}thiophene-2-carboxamide, CHLORIDE ION, ... | 著者 | Mas-Droux, C, Bayliss, R. | 登録日 | 2010-08-05 | 公開日 | 2011-03-30 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship. J.Med.Chem., 54, 2011
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4JMY
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![BU of 4jmy by Molmil](/molmil-images/mine/4jmy) | |
4HF2
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![BU of 4hf2 by Molmil](/molmil-images/mine/4hf2) | |
4HF0
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![BU of 4hf0 by Molmil](/molmil-images/mine/4hf0) | Crystal Structure of Apo IscR | 分子名称: | HTH-type transcriptional regulator IscR, SULFATE ION | 著者 | Rajagopalan, S.R, Phillips, K.J. | 登録日 | 2012-10-04 | 公開日 | 2013-05-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Studies of IscR reveal a unique mechanism for metal-dependent regulation of DNA binding specificity. Nat.Struct.Mol.Biol., 20, 2013
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4HF1
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![BU of 4hf1 by Molmil](/molmil-images/mine/4hf1) | |
4DAW
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![BU of 4daw by Molmil](/molmil-images/mine/4daw) | Crystal structure of PAK1 kinase domain with the ruthenium phthalimide complex | 分子名称: | Serine/threonine-protein kinase PAK 1, [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium | 著者 | Maksimoska, J, Marmorstein, R. | 登録日 | 2012-01-13 | 公開日 | 2012-03-14 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The art of filling protein pockets efficiently with octahedral metal complexes. Angew.Chem.Int.Ed.Engl., 51, 2012
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4UVE
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![BU of 4uve by Molmil](/molmil-images/mine/4uve) | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | 分子名称: | 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | 登録日 | 2014-08-05 | 公開日 | 2015-09-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
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4UVG
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![BU of 4uvg by Molmil](/molmil-images/mine/4uvg) | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | 分子名称: | 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | 登録日 | 2014-08-05 | 公開日 | 2015-09-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
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4UVD
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![BU of 4uvd by Molmil](/molmil-images/mine/4uvd) | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | 分子名称: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | 著者 | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | 登録日 | 2014-08-05 | 公開日 | 2015-09-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase To be Published
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8K14
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![BU of 8k14 by Molmil](/molmil-images/mine/8k14) | X-ray crystal structure of 18a in BRD4(1) | 分子名称: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | 著者 | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | 登録日 | 2023-07-10 | 公開日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation. Eur.J.Med.Chem., 263, 2024
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5FE2
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![BU of 5fe2 by Molmil](/molmil-images/mine/5fe2) | Crystal structure of human PCAF bromodomain in complex with fragment BR013 (fragment 3) | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-3~{H}-isoindol-1-one, Histone acetyltransferase KAT2B | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-12-16 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
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5FE9
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![BU of 5fe9 by Molmil](/molmil-images/mine/5fe9) | Crystal structure of human PCAF bromodomain in complex with compound SL1122 (compound 13) | 分子名称: | 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-12-16 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
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5FE6
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![BU of 5fe6 by Molmil](/molmil-images/mine/5fe6) | Crystal structure of human PCAF bromodomain in complex with fragment ZB1916 (fragment 10) | 分子名称: | (4-azanylpiperidin-1-yl)-cyclopropyl-methanone, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-12-16 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
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5FE0
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![BU of 5fe0 by Molmil](/molmil-images/mine/5fe0) | Crystal structure of human PCAF bromodomain in complex with acetyllysine | 分子名称: | Histone acetyltransferase KAT2B, N(6)-ACETYLLYSINE | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-12-16 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
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5FE7
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![BU of 5fe7 by Molmil](/molmil-images/mine/5fe7) | Crystal structure of human PCAF bromodomain in complex with fragment ZB2216 (fragment 11) | 分子名称: | 1,2-ETHANEDIOL, 1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one, DIMETHYL SULFOXIDE, ... | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-12-16 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
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5FDZ
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![BU of 5fdz by Molmil](/molmil-images/mine/5fdz) | Crystal structure of human PCAF bromodomain in complex with compound BDOMB00091a (compound 14) | 分子名称: | 1,2-ETHANEDIOL, Histone acetyltransferase KAT2B, ~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2015-12-16 | 公開日 | 2016-01-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
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