4J48
 
 | | Crystal structure of XIAP-BIR2 domain with AMRV bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, GLYCEROL, PEPTIDE (ALA-MET-ARG-VAL), ... | | Authors: | Gosu, R. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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8GOD
 | | Co-crystal structure of Human Protein-arginine deiminase type-4 (PAD4) with small molecule inhibitor JBI-589 | | Descriptor: | Protein-arginine deiminase type-4, [(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone | | Authors: | Swaminathan, S, Birudukota, S, Vaithilingam, K, Kandan, S, Asaithambi, K, Kathiresan, N, Gosu, R, Rajagopal, S, Sadhu, N. | | Deposit date: | 2022-08-24 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Alleviation of arthritis through prevention of neutrophil extracellular traps by an orally available inhibitor of protein arginine deiminase 4.
Sci Rep, 13, 2023
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5H2U
 | | Crystal structure of PTK6 Kinase Domain complexed with Dasatinib | | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Protein-tyrosine kinase 6 | | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Tyagi, R, Gosu, R. | | Deposit date: | 2016-10-18 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution
Biochem. Biophys. Res. Commun., 482, 2017
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5DA3
 | | Crystal structure of PTK6 Kinase domain with inhibitor | | Descriptor: | (2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, GLYCEROL, Protein-tyrosine kinase 6 | | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Battula, S.K, Vadivelu, S, Tyagi, R, Gosu, R. | | Deposit date: | 2015-08-19 | | Release date: | 2016-08-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution
Biochem. Biophys. Res. Commun., 482, 2017
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5D7V
 | | Crystal structure of PTK6 kinase domain | | Descriptor: | GLYCEROL, PHOSPHATE ION, Protein-tyrosine kinase 6 | | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Tyagi, R, Gosu, R. | | Deposit date: | 2015-08-14 | | Release date: | 2016-08-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of the kinase domain of human protein tyrosine kinase 6 (PTK6) at 2.33 angstrom resolution
Biochem.Biophys.Res.Commun., 478, 2016
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7EU5
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000107 | | Descriptor: | 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | Deposit date: | 2021-05-16 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.731 Å) | | Cite: | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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7ET7
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with tricyclic small molecule inhibitor JBSNF-000028 | | Descriptor: | 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Gosu, R, Birudukota, S, Kandan, S, Vaithilingam, K. | | Deposit date: | 2021-05-12 | | Release date: | 2022-05-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 12, 2022
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2AZQ
 | | Crystal Structure of Catechol 1,2-Dioxygenase from Pseudomonas arvilla C-1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE, FE (III) ION, catechol 1,2-dioxygenase | | Authors: | Earhart, C.A, Vetting, M.W, Gosu, R, Michaud-Soret, I, Que, L, Ohlendorf, D.H. | | Deposit date: | 2005-09-12 | | Release date: | 2005-10-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of catechol 1,2-dioxygenase from Pseudomonas arvilla
Biochem.Biophys.Res.Commun., 338, 2005
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5YJI
 | | Co-crystal structure of Mouse Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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5YJF
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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5XVQ
 | | Crystal structure of monkey Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase (NNMT), ... | | Authors: | Birudukota, S, Swaminathan, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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5XVK
 | | Crystal structure of mouse Nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl Nicotinamide (MNA) | | Descriptor: | 3-carbamoyl-1-methylpyridin-1-ium, GLYCEROL, Nicotinamide N-methyltransferase, ... | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-06-28 | | Release date: | 2017-08-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structures of monkey and mouse nicotinamide N-methyltransferase (NNMT) bound with end product, 1-methyl nicotinamide
Biochem. Biophys. Res. Commun., 491, 2017
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5YXZ
 | | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, ... | | Authors: | Swaminathan, S, Thakur, M.K, Kandan, S, Gautam, A, Kanavalli, M, Simhadri, P, Gosu, R. | | Deposit date: | 2017-12-07 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484
To Be Published
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5YY1
 | | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one, GTPase KRas, ... | | Authors: | Swaminathan, S, Thakur, M.K, Kandan, S, Gautam, A, Kanavalli, M, Simhadri, P, Gosu, R. | | Deposit date: | 2017-12-07 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739
To Be Published
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4J47
 | | Crystal structure of XIAP-BIR2 domain with SVPI bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (SER-VAL-PRO-ILE), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J3Y
 | | Crystal structure of XIAP-BIR2 domain | | Descriptor: | E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J46
 | | Crystal structure of XIAP-BIR2 domain with AVPI bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-VAL-PRO-ILE), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J44
 | | Crystal structure of XIAP-BIR2 domain with AIAV bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-ILE-ALA-VAL), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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4J45
 | | Crystal structure of XIAP-BIR2 domain with ATAA bound | | Descriptor: | E3 ubiquitin-protein ligase XIAP, PEPTIDE (ALA-THR-ALA-ALA), ZINC ION | | Authors: | Lukacs, C.M, Janson, C.A. | | Deposit date: | 2013-02-06 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The structure of XIAP BIR2: understanding the selectivity of the BIR domains.
Acta Crystallogr.,Sect.D, 69, 2013
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