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3I81
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BU of 3i81 by Molmil
Crystal structure of insulin-like growth factor 1 receptor (IGF-1R-WT) complex with BMS-754807 [1-(4-((5-cyclopropyl-1H-pyrazol-3-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)-N-(6-fluoro-3-pyridinyl)-2-methyl-L-prolinamide]
分子名称: 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide, Insulin-like growth factor 1 receptor
著者Sack, J.S.
登録日2009-07-09
公開日2009-12-22
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Discovery of a 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitor (BMS-754807) of insulin-like growth factor receptor (IGF-1R) kinase in clinical development.
J.Med.Chem., 52, 2009
2BSP
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BU of 2bsp by Molmil
BACILLUS SUBTILIS PECTATE LYASE R279K MUTANT
分子名称: CALCIUM ION, PROTEIN (PECTATE LYASE)
著者Pickersgill, R.
登録日1998-07-31
公開日1998-08-12
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Conserved Arginine Proximal to the Essential Calcium of Bacillus Subtilis Pectate Lyase Stabilizes the Transition State
To be Published
4Z2B
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BU of 4z2b by Molmil
The structure of human PDE12 residues 161-609 in complex with GSK3036342A
分子名称: 1,2-ETHANEDIOL, 2',5'-phosphodiesterase 12, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
著者Nolte, R.T, Wisely, B, Wang, L, Wood, E.R.
登録日2015-03-29
公開日2015-06-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors.
J.Biol.Chem., 290, 2015
4Z0V
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BU of 4z0v by Molmil
The structure of human PDE12 residues 161-609
分子名称: 2',5'-phosphodiesterase 12, GLYCEROL, MAGNESIUM ION
著者Nolte, R.T, Wisely, B, Wang, L, Wood, E.R.
登録日2015-03-26
公開日2015-06-17
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors.
J.Biol.Chem., 290, 2015
6GEQ
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BU of 6geq by Molmil
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 14a
分子名称: 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.W.
登録日2018-04-27
公開日2019-08-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design and Synthesis of Imidazole and Triazole Pyrazoles asMycobacterium TuberculosisCYP121A1 Inhibitors.
Chemistryopen, 8, 2019
6GEO
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BU of 6geo by Molmil
Crystal structure of Mycobacterium tuberculosis cytochrome P450 CYP121A1 in complex with Triazole Pyrazole inhibitor 10j
分子名称: 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.W.
登録日2018-04-27
公開日2019-08-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Design and Synthesis of Imidazole and Triazole Pyrazoles asMycobacterium TuberculosisCYP121A1 Inhibitors.
Chemistryopen, 8, 2019
2FH7
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BU of 2fh7 by Molmil
Crystal structure of the phosphatase domains of human PTP SIGMA
分子名称: Receptor-type tyrosine-protein phosphatase S
著者Alvarado, J, Udupi, R, Smith, D, Koss, J, Wasserman, S.R, Ozyurt, S, Atwell, S, Powell, A, Kearins, M.C, Rooney, I, Maletic, M, Bain, K.T, Freeman, J.C, Russell, M, Thompson, D.A, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2005-12-23
公開日2006-01-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007
7K7Q
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BU of 7k7q by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide
分子名称: 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
著者Khan, J.A.
登録日2020-09-23
公開日2021-08-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2.
J.Med.Chem., 64, 2021
7K7O
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BU of 7k7o by Molmil
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
分子名称: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
著者Khan, J.A.
登録日2020-09-23
公開日2021-08-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2.
J.Med.Chem., 64, 2021
2XJJ
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BU of 2xjj by Molmil
Structure of HSP90 with small molecule inhibitor bound
分子名称: 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE, GLYCEROL, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-07-06
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2XJG
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BU of 2xjg by Molmil
Structure of HSP90 with small molecule inhibitor bound
分子名称: 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE, HEAT SHOCK PROTEIN HSP 90-ALPHA
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, B, Woodhead, A.J, Woolford, A.J.A.
登録日2010-07-06
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
7NE9
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BU of 7ne9 by Molmil
A single sensor controls large variations in zinc quotas in a marine cyanobacterium
分子名称: ACETATE ION, Ferric uptake regulator family, ZINC ION
著者Fulop, V.
登録日2021-02-03
公開日2022-03-02
最終更新日2022-08-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A single sensor controls large variations in zinc quotas in a marine cyanobacterium.
Nat.Chem.Biol., 18, 2022
1US1
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BU of 1us1 by Molmil
Crystal structure of human vascular adhesion protein-1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Airenne, T.T, Nymalm, Y, Kidron, H, Soderholm, A, Johnson, M.S, Salminen, T.A.
登録日2003-11-17
公開日2005-02-16
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Crystal Structure of the Human Vascular Adhesion Protein-1: Unique Structural Features with Functional Implications.
Protein Sci., 14, 2005
3GNM
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BU of 3gnm by Molmil
The crystal structure of the JAA-F11 monoclonal antibody Fab fragment
分子名称: 1,2-ETHANEDIOL, JAA-F11 Fab Antibody Fragment, Heavy Chain, ...
著者Gulick, A.M, Rittenhouse-Olson, K, Jadey, S.
登録日2009-03-17
公開日2010-03-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Computational Screening of the Human TF-Glycome Provides a Structural Definition for the Specificity of Anti-Tumor Antibody JAA-F11.
Plos One, 8, 2013
1PU4
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BU of 1pu4 by Molmil
Crystal structure of human vascular adhesion protein-1
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Salminen, T.A, Airenne, T.T.
登録日2003-06-24
公開日2005-05-03
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Crystal structure of the human vascular adhesion protein-1: unique structural features with functional implications.
Protein Sci., 14, 2005
6O8I
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BU of 6o8i by Molmil
BTK In Complex With Inhibitor
分子名称: 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide, Tyrosine-protein kinase BTK
著者Pokross, M, Tebben, A.J, Watterson, S.H.
登録日2019-03-11
公開日2019-04-03
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK).
J. Med. Chem., 62, 2019
6OPK
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BU of 6opk by Molmil
Phosphorylated ERK2 with Vertex-11e
分子名称: 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1
著者Vigers, G.P, Rudolph, J.
登録日2019-04-25
公開日2019-07-31
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.54 Å)
主引用文献Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
5CBK
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BU of 5cbk by Molmil
Crystal structure of the strigolactone receptor ShHTL5 from Striga hermonthica
分子名称: 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, CHLORIDE ION, MAGNESIUM ION, ...
著者Stogios, P.J, Onopriyenko, O, Yim, V, Savchenko, A.
登録日2015-07-01
公開日2015-10-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.462 Å)
主引用文献Structure-function analysis identifies highly sensitive strigolactone receptors in Striga.
Science, 350, 2015
8QSO
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BU of 8qso by Molmil
Crystal structure of human Mcl-1 in complex with compound 1
分子名称: (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y.
登録日2023-10-10
公開日2024-02-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.106 Å)
主引用文献Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen.
J.Med.Chem., 67, 2024
1QB1
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BU of 1qb1 by Molmil
Bovine Trypsin with 1-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1-methyl-1H-imidazol-2-yl)phenoxy]pyridin-4-yl]piperidine-3-carboxylic Acid (ZK-806974)
分子名称: 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID, CALCIUM ION, PROTEIN (TRYPSIN)
著者Whitlow, M.
登録日1999-04-28
公開日2000-04-29
最終更新日2018-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystallographic analysis of potent and selective factor Xa inhibitors complexed to bovine trypsin.
Acta Crystallogr.,Sect.D, 55, 1999
2P3T
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BU of 2p3t by Molmil
Crystal structure of human factor XA complexed with 3-Chloro-4-(2-methylamino-imidazol-1-ylmethyl)-thiophene-2-carboxylic acid [4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-6-methoxy-phenyl]-amide
分子名称: 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE, CALCIUM ION, CHLORIDE ION, ...
著者Adler, M, Whitlow, M.
登録日2007-03-09
公開日2008-01-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Thiophene-anthranilamides as highly potent and orally available factor xa inhibitors.
J.Med.Chem., 50, 2007
2XAB
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Structure of HSP90 with an inhibitor bound
分子名称: 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETHYL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA,
著者Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, m, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, O'Brian, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A.
登録日2010-03-30
公開日2010-08-11
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of (2,4-Dihydroxy-5-Isopropylphenyl)-[5-(4-Methylpiperazin-1-Ylmethyl)-1,3-Dihydroisoindol-2-Yl]Methanone (at13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design.
J.Med.Chem., 53, 2010
2P3U
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Crystal structure of human factor XA complexed with 3-chloro-N-(4-chloro-2-{[(5-chloropyridin-2-yl)amino]carbonyl}-6-methoxyphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]thiophene-2-carboxamide {Pfizer 320663}
分子名称: 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CARBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)METHYL]THIOPHENE-2-CARBOXAMIDE, CALCIUM ION, Coagulation factor X
著者Adler, M, Whitlow, M.
登録日2007-03-09
公開日2007-09-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献

2I1Y
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Crystal structure of the phosphatase domain of human PTP IA-2
分子名称: GLYCEROL, Receptor-type tyrosine-protein phosphatase
著者Faber-Barata, J, Patskovsky, Y, Alvarado, J, Smith, D, Koss, J, Wasserman, S.R, Ozyurt, S, Atwell, S, Powell, A, Kearins, M.C, Maletic, M, Rooney, I, Bain, K.T, Freeman, M, Russell, J.C, Thompson, D.A, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-08-15
公開日2006-08-29
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structural genomics of protein phosphatases
J.STRUCT.FUNCT.GENOM., 8, 2007
2HY3
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Crystal structure of the human tyrosine receptor phosphate gamma in complex with vanadate
分子名称: Receptor-type tyrosine-protein phosphatase gamma, VANADATE ION
著者Jin, X, Min, T, Bera, A, Mu, H, Sauder, J.M, Freeman, J.C, Reyes, C, Smith, D, Wasserman, S.R, Burley, S.K, Shapiro, L, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2006-08-04
公開日2006-09-05
最終更新日2021-02-03
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural genomics of protein phosphatases.
J.STRUCT.FUNCT.GENOM., 8, 2007

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