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4XHD
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BU of 4xhd by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1
Descriptor: 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
Authors:Khan, J.A, Camac, D.M.
Deposit date:2015-01-05
Release date:2015-01-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.
J.Mol.Biol., 427, 2015
1DTZ
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BU of 1dtz by Molmil
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.
Descriptor: APO LACTOFERRIN
Authors:Khan, J.A, Kumar, P, Paramasivam, M, Srinivasan, A, Yadav, R.S, Sahani, M.S, Singh, T.P.
Deposit date:2000-01-13
Release date:2001-06-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite: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
4S0T
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BU of 4s0t by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1
Descriptor: Adnectin-1, 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
Authors:Khan, J.A, Camac, D.M.
Deposit date:2015-01-05
Release date:2015-02-04
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.
J.Mol.Biol., 427, 2015
4S0S
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BU of 4s0s by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN with ADNECTIN-1
Descriptor: Adnectin-1, Nuclear receptor subfamily 1 group I member 2
Authors:Khan, J.A.
Deposit date:2015-01-05
Release date:2015-02-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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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BU of 1t3g by Molmil
Crystal structure of the Toll/interleukin-1 receptor (TIR) domain of human IL-1RAPL
Descriptor: X-linked interleukin-1 receptor accessory protein-like 1
Authors:Khan, J.A, Tong, L.
Deposit date:2004-04-26
Release date:2005-02-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of the Toll/interleukin-1 receptor domain of human IL-1RAPL
J.Biol.Chem., 279, 2004
2GVL
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BU of 2gvl by Molmil
Crystal Structure of Murine NMPRTase
Descriptor: Nicotinamide phosphoribosyltransferase
Authors:Khan, J.A, Tao, X, Tong, L.
Deposit date:2006-05-02
Release date:2006-07-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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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BU of 2gvj by Molmil
Crystal Structure of Human NMPRTase in complex with FK866
Descriptor: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, Nicotinamide phosphoribosyltransferase
Authors:Khan, J.A, Tao, X, Tong, L.
Deposit date:2006-05-02
Release date:2006-06-20
Last modified:2016-11-09
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Nat.Struct.Mol.Biol., 13, 2006
2GVG
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BU of 2gvg by Molmil
Crystal Structure of human NMPRTase and its complex with NMN
Descriptor: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION
Authors:Khan, J.A, Tao, X, Tong, L.
Deposit date:2006-05-02
Release date:2006-06-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Nat.Struct.Mol.Biol., 13, 2006
2A8I
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BU of 2a8i by Molmil
Crystal Structure of human Taspase1
Descriptor: Threonine aspartase 1
Authors:Khan, J.A, Dunn, B.M, Tong, L.
Deposit date:2005-07-08
Release date:2005-11-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2A8J
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BU of 2a8j by Molmil
Crystal Structure of human Taspase1 (acivated form)
Descriptor: CHLORIDE ION, Threonine aspartase 1
Authors:Khan, J.A, Dunn, B.M, Tong, L.
Deposit date:2005-07-08
Release date:2005-10-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2A8M
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BU of 2a8m by Molmil
Crystal Structure of Human Taspase1 (T234S mutant)
Descriptor: CHLORIDE ION, Threonine aspartase 1
Authors:Khan, J.A, Dunn, B.M, Tong, L.
Deposit date:2005-07-08
Release date:2005-10-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2A8L
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BU of 2a8l by Molmil
Crystal structure of Human Taspase1 (T234A mutant)
Descriptor: Threonine aspartase 1
Authors:Khan, J.A, Dunn, B.M, Tong, L.
Deposit date:2005-07-08
Release date:2005-10-25
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2QL6
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BU of 2ql6 by Molmil
human nicotinamide riboside kinase (NRK1)
Descriptor: (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL, ADENOSINE-5'-DIPHOSPHATE, nicotinamide riboside kinase 1
Authors:Khan, J.A, Xiang, S, Tong, L.
Deposit date:2007-07-12
Release date:2007-10-02
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of human nicotinamide riboside kinase
Structure, 15, 2007
2QG6
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BU of 2qg6 by Molmil
Crystal structure of human nicotinamide riboside kinase (NRK1) in complex with nicotinamide mononucleotide (NMN)
Descriptor: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, Nicotinamide riboside kinase 1, PHOSPHATE ION
Authors:Khan, J.A, Xiang, S, Tong, L.
Deposit date:2007-06-28
Release date:2007-10-02
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of human nicotinamide riboside kinase
Structure, 15, 2007
1I6Q
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BU of 1i6q by Molmil
Formation of a protein intermediate and its trapping by the simultaneous crystallization process: Crystal structure of an iron-saturated intermediate in the FE3+ binding pathway of camel lactoferrin at 2.7 resolution
Descriptor: CARBONATE ION, FE (III) ION, LACTOFERRIN
Authors:Khan, J.A, Kumar, P, Srinivasan, A, Singh, T.P.
Deposit date:2001-03-03
Release date:2001-11-07
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Protein intermediate trapped by the simultaneous crystallization process. Crystal structure of an iron-saturated intermediate in the Fe3+ binding pathway of camel lactoferrin at 2.7 a resolution.
J.Biol.Chem., 276, 2001
5WDJ
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BU of 5wdj by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-6 AKA 7-(BENZYLOXY)-1H-[1,2, 3]TRIAZOLO[4,5-D]PYRIMIDIN-5-AMINE
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CALCIUM ION, ...
Authors:Khan, J.A.
Deposit date:2017-07-05
Release date:2018-04-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.
Medchemcomm, 8, 2017
1XEQ
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BU of 1xeq by Molmil
Crystal tructure of RNA binding domain of influenza B virus non-structural protein
Descriptor: BROMIDE ION, Nonstructural protein NS1
Authors:Khan, J.A, Yin, C, Krug, R.M, Montelione, G.T, Tong, L, Northeast Structural Genomics Consortium (NESG)
Deposit date:2004-09-11
Release date:2005-09-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Conserved surface features form the double-stranded RNA binding site of non-structural protein 1 (NS1) from influenza A and B viruses.
J.Biol.Chem., 282, 2007
7T9O
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BU of 7t9o by Molmil
HIV Integrase in complex with Compound-25
Descriptor: (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, ...
Authors:Khan, J.A, Lewis, H, Kish, K.
Deposit date:2021-12-19
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite: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
7T9H
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BU of 7t9h by Molmil
HIV Integrase in complex with Compound-15
Descriptor: (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION
Authors:Khan, J.A, Lewis, H, Kish, K.
Deposit date:2021-12-19
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.53 Å)
Cite: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
7U2U
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BU of 7u2u by Molmil
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID
Descriptor: (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION
Authors:Khan, J.A, lewis, H, Kish, K.
Deposit date:2022-02-24
Release date:2022-06-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.839 Å)
Cite:Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Bioorg.Med.Chem., 67, 2022
7TRB
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BU of 7trb by Molmil
CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE
Descriptor: (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide, Bile acid receptor, co-activator
Authors:Khan, J.A, Ruzanov, M.
Deposit date:2022-01-28
Release date:2022-06-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis.
J.Med.Chem., 65, 2022
5QJ2
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BU of 5qj2 by Molmil
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
Descriptor: 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, ...
Authors:Khan, J.A.
Deposit date:2018-09-26
Release date:2019-02-06
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (2.82 Å)
Cite:Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
5QJ3
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BU of 5qj3 by Molmil
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
Descriptor: 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, ...
Authors:Khan, J.A.
Deposit date:2018-09-26
Release date:2019-02-06
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
6XP9
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BU of 6xp9 by Molmil
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1
Descriptor: (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
Authors:Khan, J.A.
Deposit date:2020-07-08
Release date:2020-09-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Structure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 30, 2020
7LAE
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BU of 7lae by Molmil
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ...
Authors:Khan, J.A.
Deposit date:2021-01-06
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021

 

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