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4O1N
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CRYSTAL STRUCTURE OF STAPHYLOCOCCAL SUPERANTIGEN-LIKE PROTEIN SAOUHSC_00383
Descriptor:Superantigen-like protein, GLYCEROL
Authors:Dutta, D., Dutta, A., Basak, A., Das, A.K.
Deposit date:2013-12-16
Release date:2014-12-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of Staphylococcal superantigen-like protein SAOUHSC_00383
To be Published
1E7N
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THE N-TERMINAL DOMAIN OF BETA-B2-CRYSTALLIN RESEMBLES THE PUTATIVE ANCESTRAL HOMODIMER
Descriptor:BETA-CRYSTALLIN B2
Authors:Clout, N.J., Basak, A., Wieligmann, K., Bateman, O.A., Jaenicke, R., Slingsby, C.
Deposit date:2000-08-31
Release date:2000-10-05
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The N-Terminal Domain of Betab2-Crystallin Resembles the Putative Ancestral Homodimer.
J.Mol.Biol., 304, 2000
4WHW
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DIRECT PHOTOCAPTURE OF BROMODOMAINS USING TROPOLONE CHEMICAL PROBES
Descriptor:Bromodomain-containing protein 4, 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one, 1,2-ETHANEDIOL
Authors:Hett, E.C., Piatnitski Chekler, E.L., Basak, A., Bonin, P.D., Denny, R.A., Flick, A.C., Geoghegan, K.F., Liu, S., Pletcher, M.T., Robinson, R.P., Sahasrabudhe, P., Salter, S., Stock, I.A., Jones, L.H.
Deposit date:2014-09-23
Release date:2015-10-28
Method:X-RAY DIFFRACTION (1.345 Å)
Cite:Direct photocapture of bromodomains using tropolone chemical probes
To Be Published
5ZY8
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CRYSTAL STRUCTURE OF C TERMINAL TRUNCATED HADBC (3R-HYDROXYACYL-ACP DEHYDRATASE) COMPLEX FROM MYCOBACTERIUM TUBERCULOSIS
Descriptor:UPF0336 protein Rv0637, 3-hydroxyacyl-ACP dehydratase
Authors:Singh, B.K., Biswas, R., Bhattacharyya, S., Basak, A., Das, A.K.
Deposit date:2018-05-23
Release date:2019-06-12
Method:X-RAY DIFFRACTION (2.899 Å)
Cite:Crystal structure of C terminal truncated HadBC (3R-Hydroxyacyl-ACP Dehydratase) complex from Mycobacterium tuberculosis
To Be Published
2YGT
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CLOSTRIDIUM PERFRINGENS DELTA-TOXIN
Descriptor:DELTA TOXIN, ZINC ION, IMIDAZOLE, ...
Authors:Huyet, J., Naylor, C.E., Gibert, M., Popoff, M.R., Basak, A.K.
Deposit date:2011-04-20
Release date:2012-05-16
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Insights Into Clostridium Perfringens Delta Toxin Pore Formation.
Plos One, 8, 2013
3S41
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GLUCOKINASE IN COMPLEX WITH ACTIVATOR AND GLUCOSE
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, SODIUM ION, ...
Authors:Liu, S.
Deposit date:2011-05-18
Release date:2011-09-14
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
4RV2
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CRYSTAL STRUCTURE OF (3R)-HYDROXYACYL-ACP DEHYDRATASE HADAB HETERO-DIMER FROM MYCOBACTERIUM SMEGMATIS
Descriptor:UPF0336 protein MSMEG_1340/MSMEI_1302, MaoC family protein, SULFATE ION
Authors:Biswas, R., Hazra, D., Dutta, D., Das, A.K.
Deposit date:2014-11-24
Release date:2015-02-11
Last modified:2015-03-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of dehydratase component HadAB complex of mycobacterial FAS-II pathway.
Biochem.Biophys.Res.Commun., 458, 2015
4GDY
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KYNURENINE AMINOTRANSFERASE II INHIBITORS
Descriptor:Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial, (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
Authors:Pandit, J.
Deposit date:2012-08-01
Release date:2012-08-29
Method:X-RAY DIFFRACTION (2.89 Å)
Cite:Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics
MEDCHEMCOMM, 2012
4WHU
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BROMO DOMAIN OF CREB BINDING PROTEIN
Descriptor:CREB-binding protein, 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
Authors:Liu, S.
Deposit date:2014-09-23
Release date:2015-10-28
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Direct photocapture of bromodomains using tropolone chemical probes
To Be Published
5CFW
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SELECTIVE PHARMACOLOGICAL INHIBITION OF THE CREB BINDING PROTEIN BROMODOMAIN REGULATES INFLAMMATORY CYTOKINES IN MACROPHAGES AND RGS4 IN NEURONS
Descriptor:Bromodomain-containing protein 4, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
Authors:Chekler, E.L., Jones, L.H.
Deposit date:2015-07-08
Release date:2016-04-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Transcriptional Profiling of a Selective CREB Binding Protein Bromodomain Inhibitor Highlights Therapeutic Opportunities.
Chem.Biol., 22, 2015
5CGP
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SELECTIVE PHARMACOLOGICAL INHIBITION OF THE CREB BINDING PROTEIN BROMODOMAIN REGULATES INFLAMMATORY CYTOKINES IN MACROPHAGES AND RGS4 IN NEURONS
Descriptor:CREB-binding protein, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
Authors:Chekler, E.L., Jones, L.H.
Deposit date:2015-07-09
Release date:2016-04-20
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Transcriptional Profiling of a Selective CREB Binding Protein Bromodomain Inhibitor Highlights Therapeutic Opportunities.
Chem.Biol., 22, 2015
6BBU
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CRYSTAL STRUCTURE OF JAK1 IN COMPLEX WITH COMPOUND 25
Descriptor:Tyrosine-protein kinase JAK1, N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-21
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6BBV
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CRYSTAL STRUCTURE OF JAK2 IN COMPLEX WITH COMPOUND 25
Descriptor:Tyrosine-protein kinase JAK2, N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Authors:Han, S.
Deposit date:2017-10-19
Release date:2018-01-17
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
J. Med. Chem., 61, 2018
6DMJ
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A MULTICONFORMER LIGAND MODEL OF INHIBITOR 53W BOUND TO CREB BINDING PROTEIN BROMODOMAIN
Descriptor:Bromodomain-containing protein 4, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
Authors:Hudson, B.M., van Zundert, G., Keedy, D., Fonseca, R., Heliou, A., Suresh, P., Borrelli, K., Day, T., Fraser, J.S., van den Bedem, H.
Deposit date:2018-06-05
Release date:2018-12-19
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018