Author results

4XHD
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1
Descriptor:Nuclear receptor subfamily 1 group I member 2, GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
Authors:Khan, J.A., Camac, D.M.
Deposit date:2015-01-05
Release date:2015-01-28
Last modified:2015-09-30
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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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
1I6Q
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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:LACTOFERRIN, FE (III) ION, CARBONATE ION
Authors:Khan, J.A., Kumar, P., Srinivasan, A., Singh, T.P.
Deposit date:2001-03-03
Release date:2001-11-07
Last modified:2011-07-13
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
1T3G
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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
2A8I
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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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CRYSTAL STRUCTURE OF HUMAN TASPASE1 (ACIVATED FORM)
Descriptor:Threonine aspartase 1, CHLORIDE ION
Authors:Khan, J.A., Dunn, B.M., Tong, L.
Deposit date:2005-07-08
Release date:2005-10-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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)
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:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite: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)
Descriptor:Threonine aspartase 1, CHLORIDE ION
Authors:Khan, J.A., Dunn, B.M., Tong, L.
Deposit date:2005-07-08
Release date:2005-10-25
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of Human Taspase1, a Crucial Protease Regulating the Function of MLL.
Structure, 13, 2005
2GVG
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CRYSTAL STRUCTURE OF HUMAN NMPRTASE AND ITS COMPLEX WITH NMN
Descriptor:Nicotinamide phosphoribosyltransferase, PHOSPHATE ION, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
Authors:Khan, J.A., Tao, X., Tong, L.
Deposit date:2006-05-02
Release date:2006-06-20
Last modified:2011-07-13
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
2GVJ
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CRYSTAL STRUCTURE OF HUMAN NMPRTASE IN COMPLEX WITH FK866
Descriptor:Nicotinamide phosphoribosyltransferase, (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
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
2GVL
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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
2QG6
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CRYSTAL STRUCTURE OF HUMAN NICOTINAMIDE RIBOSIDE KINASE (NRK1) IN COMPLEX WITH NICOTINAMIDE MONONUCLEOTIDE (NMN)
Descriptor:Nicotinamide riboside kinase 1, PHOSPHATE ION, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
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
2QL6
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HUMAN NICOTINAMIDE RIBOSIDE KINASE (NRK1)
Descriptor:nicotinamide riboside kinase 1, ADENOSINE-5'-DIPHOSPHATE, (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL
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
4S0S
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH ADNECTIN-1
Descriptor:Nuclear receptor subfamily 1 group I member 2, Adnectin-1
Authors:Khan, J.A.
Deposit date:2015-01-05
Release date:2015-02-11
Last modified:2015-02-25
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
4S0T
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND WITH ADNECTIN-1 AND COMPOUND-1
Descriptor:Nuclear receptor subfamily 1 group I member 2, Adnectin-1, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
Authors:Khan, J.A., Camac, D.M.
Deposit date:2015-01-05
Release date:2015-02-04
Last modified:2017-11-29
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
1XEQ
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CRYSTAL TRUCTURE OF RNA BINDING DOMAIN OF INFLUENZA B VIRUS NON-STRUCTURAL PROTEIN
Descriptor:Nonstructural protein NS1, BROMIDE ION
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:2012-10-24
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
4NY9
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CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH N-{(2R)-1-[(4S)-4-(4-CHLOROPHENYL)-4-HYDROXY-3,3-DIMETHYLPIPERIDIN-1-YL]-3-METHYL-1-OXOBUTAN-2-YL}-3-HYDROXY-3-METHYLBUTANAMIDE
Descriptor:Nuclear receptor subfamily 1 group I member 2, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide, GLYCEROL
Authors:Khan, J.A., Camac, D.M.
Deposit date:2013-12-10
Release date:2014-08-27
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of the CCR1 antagonist, BMS-817399, for the treatment of rheumatoid arthritis.
J.Med.Chem., 57, 2014
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
Descriptor:Myeloperoxidase, N-ACETYL-D-GLUCOSAMINE, ALPHA-L-FUCOSE, ...
Authors:Khan, J.A.
Deposit date:2018-09-26
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.82 Å)
Cite: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
Descriptor:Myeloperoxidase, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Khan, J.A.
Deposit date:2018-09-26
Release date:2019-02-06
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Potent Triazolopyridine Myeloperoxidase Inhibitors.
ACS Med Chem Lett, 9, 2018
5WDJ
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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:Myeloperoxidase, 7-(benzyloxy)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, CHLORIDE ION, ...
Authors:Khan, J.A.
Deposit date:2017-07-05
Release date:2018-04-18
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Triazolopyrimidines identified as reversible myeloperoxidase inhibitors.
Medchemcomm, 8, 2017
4OV6
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CRYSTAL STRUCTURE OF PCSK9(53-451) WITH ADNECTIN
Descriptor:Proprotein convertase subtilisin/kexin type 9, Adnectin, 1,2-ETHANEDIOL, ...
Authors:Khan, J.A.
Deposit date:2014-02-20
Release date:2014-07-02
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Pharmacologic Profile of the Adnectin BMS-962476, a Small Protein Biologic Alternative to PCSK9 Antibodies for Low-Density Lipoprotein Lowering.
J.Pharmacol.Exp.Ther., 350, 2014
6BNS
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STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND 25A AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES
Descriptor:Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera, 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
Authors:DHAR, T.G., GONG, H., WEINSTEIN, D.S., LU, Z., DUAN, J.J.W., STACHURA, S., HAQUE, L., KARMAKAR, A., HEMAGIRI, H., RAUT, D.K., GUPTA, A.K., KHAN, J.A., SACK, J.S., CAMAC, D.M., PUDZIANOWSKI, A.A., WU, D.R., YARDE, M., SHEN, D.R., BOROWSKI, V., XIE, J.H., SUN, H., ARIENZO, C.D., DABROS, M., GALELLA, M.A., WANG, F., WEIGELT, C.A., ZHAO, Q., FOSTER, W., SOMERVILLE, J.E., SALTER-CID, L.M., BARRISH, J.C., CARTER, P.H.
Deposit date:2017-11-17
Release date:2017-12-20
Last modified:2018-01-03
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
1I6B
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STRUCTURE OF EQUINE APOLACTOFERRIN AT 3.2 A RESOLUTION USING CRYSTALS GROWN AT 303K
Descriptor:LACTOTRANSFERRIN
Authors:Kumar, P., Yadav, S., Singh, T.P.
Deposit date:2001-03-02
Release date:2002-02-13
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of equine apolactoferrin at 303 K providing further evidence of closed conformations of N and C lobes.
Acta Crystallogr.,Sect.D, 58, 2002
5CF4
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
5CF5
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE
Descriptor:Tyrosine-protein kinase JAK2, N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Authors:Sack, J.S.
Deposit date:2015-07-08
Release date:2015-08-26
Last modified:2015-09-02
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure-Based Design of Selective Janus Kinase 2 Imidazo[4,5-d]pyrrolo[2,3-b]pyridine Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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