3EKV
 
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5VBR
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, CHLORIDE ION, ... | | 著者 | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | 登録日 | 2017-03-30 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5UNV
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[3-((methylamino)methyl)phenethyl]quinolin-2-amine | | 分子名称: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2017-01-31 | | 公開日 | 2017-05-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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4D7H
 | | Structure of Bacillus subtilis nitric oxide synthase in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)ethyl))quinolin-2- amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine, CHLORIDE ION, ... | | 著者 | Holden, J.K, Poulos, T.L. | | 登録日 | 2014-11-25 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Nitric Oxide Synthase as a Target for Methicillin-Resistant Staphylococcus Aureus
Chem.Biol., 22, 2015
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5UO9
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, ... | | 著者 | Chreifi, G, Li, H, Poulos, T.L. | | 登録日 | 2017-01-31 | | 公開日 | 2017-05-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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5VC6
 | | crystal structure of human WEE1 kinase domain in complex with PHA-848125 | | 分子名称: | 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-03-31 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5UQR
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3UFP
 | | Structure of rat nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-((5-(3-fluorophenyl)pentyl)oxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2011-11-01 | | 公開日 | 2012-07-11 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
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4D1P
 | | Structure of human endothelial nitric oxide synthase heme domain IN COMPLEX WITH 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2-YL)METHOXY) METHYL)PYRROLIDIN-3-YL)OXY) METHYL)-4-METHYLPYRIDIN-2-AMINE | | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-((((3S, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2014-05-02 | | 公開日 | 2014-10-15 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.731 Å) | | 主引用文献 | Structures of Human Constitutive Nitric Oxide Synthases
Acta Crystallogr.,Sect.D, 70, 2014
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4D7J
 | | Structure of Bacillus subtilis nitric oxide synthase in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4-methylpyridin-2- amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine, CHLORIDE ION, ... | | 著者 | Holden, J.K, Poulos, T.L. | | 登録日 | 2014-11-25 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Nitric Oxide Synthase as a Target for Methicillin-Resistant Staphylococcus Aureus.
Chem.Biol., 22, 2015
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3ULA
 | | Crystal structure of the TV3 mutant F63W-MD-2-Eritoran complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPHONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE, Lymphocyte antigen 96, ... | | 著者 | Kim, H.J, Cheong, H.K, Jeon, Y.H. | | 登録日 | 2011-11-10 | | 公開日 | 2012-04-04 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (3.6 Å) | | 主引用文献 | Structure-Based Rational Design of a Toll-like Receptor 4 (TLR4) Decoy Receptor with High Binding Affinity for a Target Protein.
Plos One, 7, 2012
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4D7I
 | | Structure of Bacillus subtilis nitric oxide synthase I218V in complex with 6-(4-(((3-Fluorophenethyl)amino)methyl)phenyl)-4-methylpyridin-2- amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine, CHLORIDE ION, ... | | 著者 | Holden, J.K, Poulos, T.L. | | 登録日 | 2014-11-25 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Nitric Oxide Synthase as a Target for Methicillin-Resistant Staphylococcus Aureus
Chem.Biol., 22, 2015
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3UVP
 | | Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone | | 分子名称: | Mitogen-activated protein kinase 14, N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide, octyl beta-D-glucopyranoside | | 著者 | Mayer-Wrangowski, S.C, Richters, A, Gruetter, C, Rauh, D. | | 登録日 | 2011-11-30 | | 公開日 | 2012-11-07 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Targeting the Hinge Glycine Flip and the Activation Loop: Novel Approach to Potent p38 alpha Inhibitors.
J.Med.Chem., 55, 2012
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3UWP
 | | Crystal structure of Dot1l in complex with 5-iodotubercidin | | 分子名称: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | 著者 | Yu, W, Tempel, W, Smil, D, Schapira, M, Li, Y, Vedadi, M, Nguyen, K.T, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | | 登録日 | 2011-12-02 | | 公開日 | 2012-03-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors.
Nat Commun, 3, 2012
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4K5D
 | | Structure of neuronal nitric oxide synthase heme domain in complex with (S)-1,2-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-propan-3-amine | | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine), ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2013-04-14 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.096 Å) | | 主引用文献 | Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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6RFS
 | | Cryo-EM structure of a respiratory complex I mutant lacking NDUFS4 | | 分子名称: | Acyl carrier protein ACPM1 of NADH:Ubiquinone Oxidoreductase (Complex I), Acyl carrier protein ACPM2 of NADH:Ubiquinone Oxidoreductase (Complex I), FE2/S2 (INORGANIC) CLUSTER, ... | | 著者 | Parey, K, Vonck, J. | | 登録日 | 2019-04-16 | | 公開日 | 2019-12-11 | | 最終更新日 | 2019-12-25 | | 実験手法 | ELECTRON MICROSCOPY (4.04 Å) | | 主引用文献 | High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Sci Adv, 5, 2019
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4KAX
 | | Crystal structure of the Grp1 PH domain in complex with Arf6-GTP | | 分子名称: | ADP-ribosylation factor 6, CITRIC ACID, Cytohesin-3, ... | | 著者 | Lambright, D.G, Malaby, A.W, van den Berg, B. | | 登録日 | 2013-04-23 | | 公開日 | 2013-08-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural basis for membrane recruitment and allosteric activation of cytohesin family Arf GTPase exchange factors.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5WCF
 | | Human HMT1 hnRNP methyltransferase-like protein 6 (S. cerevisiae) | | 分子名称: | (5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE, ... | | 著者 | Dong, A, Zeng, H, Hutch, A, Seitova, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Wu, H, Structural Genomics Consortium (SGC) | | 登録日 | 2017-06-30 | | 公開日 | 2017-08-02 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | The Crystal Structure of Human HMT1 hnRNP methyltransferase-like protein 6 in complex with MTLLE1441
to be published
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4CPU
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | 分子名称: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | 著者 | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | 登録日 | 2014-02-08 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPX
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | 分子名称: | CHLORIDE ION, PROTEASE, methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate | | 著者 | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | 登録日 | 2014-02-08 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Synthesis of P1'-functionalized macrocyclic transition-state mimicking HIV-1 protease inhibitors encompassing a tertiary alcohol.
J. Med. Chem., 57, 2014
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4CPW
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | 分子名称: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[[4-[(3S)-3,4-dihydrothiophen-3-yl]phenyl]methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | 著者 | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | 登録日 | 2014-02-08 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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4CPS
 | | Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol | | 分子名称: | CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate | | 著者 | DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M. | | 登録日 | 2014-02-08 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
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5WNE
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5WO4
 | | JAK1 complexed with compound 28 | | 分子名称: | 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lesburg, C.A, Patel, S.B. | | 登録日 | 2017-08-01 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties.
J. Med. Chem., 60, 2017
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4D32
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(3-fluorophenyl)-N-2-(2-(5-methyl-1H-imidazol-1-yl) pyrimidin-4-yl)ethylpropan-1-amine | | 分子名称: | 3-(3-fluorophenyl)-N-{2-[2-(5-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | 著者 | Li, H, Poulos, T.L. | | 登録日 | 2014-10-20 | | 公開日 | 2014-12-24 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.103 Å) | | 主引用文献 | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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