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PDB: 52 件
1DTZ
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STRUCTURE OF CAMEL APO-LACTOFERRIN DEMONSTRATES ITS DUAL ROLE IN SEQUESTERING AND TRANSPORTING FERRIC IONS SIMULTANEOUSLY:CRYSTAL STRUCTURE OF CAMEL APO-LACTOFERRIN AT 2.6A RESOLUTION.
分子名称: APO LACTOFERRIN
著者Khan, J.A, Kumar, P, Paramasivam, M, Srinivasan, A, Yadav, R.S, Sahani, M.S, Singh, T.P.
登録日2000-01-13
公開日2001-06-20
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Camel lactoferrin, a transferrin-cum-lactoferrin: crystal structure of camel apolactoferrin at 2.6 A resolution and structural basis of its dual role.
J.Mol.Biol., 309, 2001
2GVL
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Crystal Structure of Murine NMPRTase
分子名称: Nicotinamide phosphoribosyltransferase
著者Khan, J.A, Tao, X, Tong, L.
登録日2006-05-02
公開日2006-07-25
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Nat.Struct.Mol.Biol., 13, 2006
2GVJ
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Crystal Structure of Human NMPRTase in complex with FK866
分子名称: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase
著者Khan, J.A, Tao, X, Tong, L.
登録日2006-05-02
公開日2006-06-20
最終更新日2016-11-09
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Nat.Struct.Mol.Biol., 13, 2006
5QJ2
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) OMPLEX WITH COMPOUND-20 AKA 7-((3-(1-METHYL-1H-PYRAZOL-3- YL)BENZYL)OXY)- 1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2018-09-26
公開日2019-02-06
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
5QJ3
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-24 AKA 7-({4-CHLORO-3'-FLUORO-[1,1'- BIPHENYL]-3-YL}METHOXY)-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN- 5-AMINE
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, 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2018-09-26
公開日2019-02-06
最終更新日2021-05-12
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
4XHD
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1
分子名称: GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide, Nuclear receptor subfamily 1 group I member 2
著者Khan, J.A, Camac, D.M.
登録日2015-01-05
公開日2015-01-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.
J.Mol.Biol., 427, 2015
1T3G
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Crystal structure of the Toll/interleukin-1 receptor (TIR) domain of human IL-1RAPL
分子名称: X-linked interleukin-1 receptor accessory protein-like 1
著者Khan, J.A, Tong, L.
登録日2004-04-26
公開日2005-02-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal structure of the Toll/interleukin-1 receptor domain of human IL-1RAPL
J.Biol.Chem., 279, 2004
6XP9
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1
分子名称: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, GLYCEROL, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion
著者Khan, J.A.
登録日2020-07-08
公開日2020-09-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 30, 2020
2A8I
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Crystal Structure of human Taspase1
分子名称: Threonine aspartase 1
著者Khan, J.A, Dunn, B.M, Tong, L.
登録日2005-07-08
公開日2005-11-01
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2A8J
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Crystal Structure of human Taspase1 (acivated form)
分子名称: CHLORIDE ION, Threonine aspartase 1
著者Khan, J.A, Dunn, B.M, Tong, L.
登録日2005-07-08
公開日2005-10-25
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2A8M
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Crystal Structure of Human Taspase1 (T234S mutant)
分子名称: CHLORIDE ION, Threonine aspartase 1
著者Khan, J.A, Dunn, B.M, Tong, L.
登録日2005-07-08
公開日2005-10-25
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2A8L
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Crystal structure of Human Taspase1 (T234A mutant)
分子名称: Threonine aspartase 1
著者Khan, J.A, Dunn, B.M, Tong, L.
登録日2005-07-08
公開日2005-10-25
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2QG6
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Crystal structure of human nicotinamide riboside kinase (NRK1) in complex with nicotinamide mononucleotide (NMN)
分子名称: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, Nicotinamide riboside kinase 1, PHOSPHATE ION
著者Khan, J.A, Xiang, S, Tong, L.
登録日2007-06-28
公開日2007-10-02
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of human nicotinamide riboside kinase
Structure, 15, 2007
6NX1
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL
分子名称: 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion
著者Khan, J.A.
登録日2019-02-07
公開日2020-02-12
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists.
Acs Med.Chem.Lett., 10, 2019
6WY0
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-40 A.K.A 7-[(1R)-1-phenyl-3-{[(1r,4r)-4-phenylcyclohexyl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
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, 7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.799 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WXZ
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-29 A.K.A 7-(1,2-DIPHENYLETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.226 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WYD
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WY7
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.089 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
6WY5
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CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-37 A.K.A 7-(1-phenyl-3-(((1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl)amino)propyl)-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
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, 7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
著者Khan, J.A.
登録日2020-05-12
公開日2020-10-14
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.898 Å)
主引用文献Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
2GVG
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Crystal Structure of human NMPRTase and its complex with NMN
分子名称: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
著者Khan, J.A, Tao, X, Tong, L.
登録日2006-05-02
公開日2006-06-20
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Nat.Struct.Mol.Biol., 13, 2006
7T9H
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HIV Integrase in complex with Compound-15
分子名称: (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION
著者Khan, J.A, Lewis, H, Kish, K.
登録日2021-12-19
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
7T9O
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HIV Integrase in complex with Compound-25
分子名称: (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ...
著者Khan, J.A, Lewis, H, Kish, K.
登録日2021-12-19
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
6NZR
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide
分子名称: N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION
著者Khan, J.A.
登録日2019-02-14
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZQ
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE
分子名称: 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2
著者Khan, J.A.
登録日2019-02-14
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019
6NZP
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CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE
分子名称: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide, CHLORIDE ION, Non-receptor tyrosine-protein kinase TYK2
著者Khan, J.A.
登録日2019-02-14
公開日2019-07-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165.
J.Med.Chem., 62, 2019

 

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