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1NY1
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CRYSTAL STRUCTURE OF B. SUBTILIS POLYSACCHARIDE DEACETYLASE NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR127.
Descriptor:Probable polysaccharide deacetylase pdaA
Authors:Forouhar, F., Edstrom, W., Khan, J., Ma, L., Chiang, Y., Acton, T.B., Montelione, G.T., Hunt, J.F., Tong, L., Northeast Structural Genomics Consortium (NESG)
Deposit date:2003-02-11
Release date:2003-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of Polysaccharide Deacetylase (PDAA_BACSU) from B. Subtilis (Pdaa_Bacsu) Northeast Structural Genomics Research Consortium (Nesg) Target Sr127
To be Published
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
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
5WFJ
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THE JAK3 KINASE DOMAIN IN COMPLEX WITH A COVALENT INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.
Deposit date:2017-07-12
Release date:2017-10-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of highly potent, selective, covalent inhibitors of JAK3.
Bioorg. Med. Chem. Lett., 27, 2017
6NY4
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE CARBOXAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.S.
Deposit date:2019-02-11
Release date:2019-05-22
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Discovery of a JAK1/3 Inhibitor and Use of a Prodrug To Demonstrate Efficacy in a Model of Rheumatoid Arthritis.
Acs Med.Chem.Lett., 10, 2019
6P9F
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CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH A PHENYL (3-PHENYLPYRROLIDIN-3-YL)SULFONE INHIBITOR
Descriptor:Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 chimera, trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
Authors:Sack, J.
Deposit date:2019-06-10
Release date:2019-07-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 2019
3Q32
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STRUCTURE OF JANUS KINASE 2 WITH A PYRROLOTRIAZINE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
Authors:Sack, J.S.
Deposit date:2010-12-21
Release date:2011-02-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3.
Bioorg.Med.Chem.Lett., 21, 2011
4RIO
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CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A PYRROLOPYRIDAZINE CARBOXAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK3, 4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
Authors:Sack, J.S.
Deposit date:2014-10-07
Release date:2014-12-24
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
4ZIM
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CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR
Descriptor:Tyrosine-protein kinase JAK2, 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide
Authors:Sack, J.S.
Deposit date:2015-04-28
Release date:2015-06-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:9H-Carbazole-1-carboxamides as potent and selective JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
6BN6
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IDENTIFICATION OF BICYCLIC HEXAFLUOROISOPROPYL ALCOHOL SULFONAMIDES AS RORGT/RORC INVERSE AGONISTS
Descriptor:Nuclear receptor ROR-gamma, 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, SULFATE ION
Authors:Sack, J.
Deposit date:2017-11-16
Release date:2017-12-20
Last modified:2018-01-03
Method:X-RAY DIFFRACTION (2.4 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
6O98
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CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A PHENYL (3-PHENYLPYRROLIDIN-3-YL)SULFONE INHIBITOR
Descriptor:Nuclear receptor ROR-gamma, 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
Authors:Sack, J.S.
Deposit date:2019-03-13
Release date:2019-03-20
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.29 Å)
Cite: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
4NWK
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH BMS-605339 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4R)-N-((1R,2S)-1-((CYCLOPROPYLSULFONYL)CARBA MOYL)-2-VINYLCYCLOPROPYL)-4-((6-METHOXY-1-ISOQUINOLINYL)OX Y)-L-PROLINAMIDE
Descriptor:HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide, ZINC ION, ...
Authors:Muckelbauer, J.K., Klei, H.E.
Deposit date:2013-12-06
Release date:2014-03-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014
4NWL
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CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXED WITH BMS-650032 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(4R)-4-((7-CHLORO-4-METHOXY-1-ISOQUINOLINYL)O XY)-N-((1R,2S)-1-((CYCLOPROPYLSULFONYL)CARBAMOYL)-2-VINYLC YCLOPROPYL)-L-PROLINAMIDE
Descriptor:HCV NS3 1a Protease, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, ZINC ION
Authors:Muckelbauer, J.K., Klei, H.E.
Deposit date:2013-12-06
Release date:2014-03-26
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 57, 2014