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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1HNA
 | | CRYSTAL STRUCTURE OF HUMAN CLASS MU GLUTATHIONE TRANSFERASE GSTM2-2: EFFECTS OF LATTICE PACKING ON CONFORMATIONAL HETEROGENEITY | | Descriptor: | GLUTATHIONE S-(2,4 DINITROBENZENE), GLUTATHIONE S-TRANSFERASE | | Authors: | Raghunathan, S, Chandross, R.J, Kretsinger, R.H, Allison, T.J, Penington, C.J, Rule, G.S. | | Deposit date: | 1993-10-15 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of human class mu glutathione transferase GSTM2-2. Effects of lattice packing on conformational heterogeneity.
J.Mol.Biol., 238, 1994
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1EYG
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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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3D7P
 | | Crystal structure of human Transthyretin (TTR) at pH 4.0 | | Descriptor: | Transthyretin | | Authors: | Palaninathan, S.K, Mohamedmohaideen, N.N, Snee, W.C, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2008-05-21 | | Release date: | 2008-08-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural insight into pH-induced conformational changes within the native human transthyretin tetramer.
J.Mol.Biol., 382, 2008
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3D2T
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4HPK
 | | Crystal structure of Clostridium histolyticum colg collagenase collagen-binding domain 3B at 1.35 Angstrom resolution in presence of calcium nitrate | | Descriptor: | CALCIUM ION, CHLORIDE ION, Collagenase, ... | | Authors: | Philominathan, S.T.L, Wilson, J.J, Bauer, R, Matsushita, O, Sakon, J. | | Deposit date: | 2012-10-24 | | Release date: | 2012-12-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural Comparison of ColH and ColG Collagen-Binding Domains from Clostridium histolyticum.
J.Bacteriol., 195, 2013
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2Z9I
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2B77
 | | Human transthyretin (TTR) complexed with Diflunisal analogues- TTR.2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID | | Descriptor: | 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID, Transthyretin | | Authors: | Palaninathan, S.K, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2005-10-03 | | Release date: | 2005-10-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Diflunisal analogues stabilize the native state of transthyretin. Potent inhibition of amyloidogenesis.
J.Med.Chem., 47, 2004
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2B9A
 | | Human transthyretin (TTR) complexed with diflunisal analogues- TTR.3',5'-difluorobiphenyl-4-carboxylic acid | | Descriptor: | 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID, Transthyretin | | Authors: | Palaninathan, S.K, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2005-10-11 | | Release date: | 2005-10-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis.
J.Med.Chem., 47, 2004
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1Y8T
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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: | 2024-10-30 | | 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: | 2024-11-13 | | 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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1B54
 | | CRYSTAL STRUCTURE OF A YEAST HYPOTHETICAL PROTEIN-A STRUCTURE FROM BNL'S HUMAN PROTEOME PROJECT | | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, YEAST HYPOTHETICAL PROTEIN | | Authors: | Swaminathan, S, Eswaramoorthy, S, Burley, S.K, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 1999-01-12 | | Release date: | 1999-01-27 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of a yeast hypothetical protein selected by a structural genomics approach.
Acta Crystallogr.,Sect.D, 59, 2003
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1KAW
 | | STRUCTURE OF SINGLE STRANDED DNA BINDING PROTEIN (SSB) | | Descriptor: | SINGLE-STRANDED DNA BINDING PROTEIN | | Authors: | Raghunathan, S, Waksman, G. | | Deposit date: | 1996-12-06 | | Release date: | 1997-12-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the homo-tetrameric DNA binding domain of Escherichia coli single-stranded DNA-binding protein determined by multiwavelength x-ray diffraction on the selenomethionyl protein at 2.9-A resolution.
Proc.Natl.Acad.Sci.USA, 94, 1997
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1DEG
 | | THE LINKER OF DES-GLU84 CALMODULIN IS BENT AS SEEN IN THE CRYSTAL STRUCTURE | | Descriptor: | CALCIUM ION, CALMODULIN | | Authors: | Raghunathan, S, Chandross, R, Cheng, B.P, Persechini, A, Sobottk, S.E, Kretsinger, R.H. | | Deposit date: | 1993-06-07 | | Release date: | 1994-05-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The linker of des-Glu84-calmodulin is bent.
Proc.Natl.Acad.Sci.Usa, 90, 1993
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1I4X
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2RHB
 | | Crystal structure of Nsp15-H234A mutant- Hexamer in asymmetric unit | | Descriptor: | Uridylate-specific endoribonuclease | | Authors: | Palaninathan, S, Bhardwaj, K, Alcantara, J.M.O, Guarino, L, Yi, L.L, Kao, C.C, Sacchettini, J. | | Deposit date: | 2007-10-08 | | Release date: | 2007-11-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and functional analyses of the severe acute respiratory syndrome coronavirus endoribonuclease Nsp15.
J.Biol.Chem., 283, 2008
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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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1HNB
 | | CRYSTAL STRUCTURE OF HUMAN CLASS MU GLUTATHIONE TRANSFERASE GSTM2-2: EFFECTS OF LATTICE PACKING ON CONFORMATIONAL HETEROGENEITY | | Descriptor: | GLUTATHIONE S-(2,4 DINITROBENZENE), GLUTATHIONE S-TRANSFERASE | | Authors: | Raghunathan, S, Chandross, R.J, Kretsinger, R.H, Allison, T.J, Penington, C.J, Rule, G.S. | | Deposit date: | 1993-10-15 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of human class mu glutathione transferase GSTM2-2. Effects of lattice packing on conformational heterogeneity.
J.Mol.Biol., 238, 1994
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1HNC
 | | CRYSTAL STRUCTURE OF HUMAN CLASS MU GLUTATHIONE TRANSFERASE GSTM2-2: EFFECTS OF LATTICE PACKING ON CONFORMATIONAL HETEROGENEITY | | Descriptor: | GLUTATHIONE S-(2,4 DINITROBENZENE), GLUTATHIONE S-TRANSFERASE | | Authors: | Raghunathan, S, Chandross, R.J, Kretsinger, R.H, Allison, T.J, Penington, C.J, Rule, G.S. | | Deposit date: | 1993-10-15 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human class mu glutathione transferase GSTM2-2. Effects of lattice packing on conformational heterogeneity.
J.Mol.Biol., 238, 1994
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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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2F7I
 | | Human transthyretin (TTR) complexed with diflunisal analogues- TTR. 2',6'-Difluorobiphenyl-4-carboxylic Acid | | Descriptor: | 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID, Transthyretin | | Authors: | Palaninathan, S.K, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2005-11-30 | | Release date: | 2005-12-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis.
J.Med.Chem., 47, 2004
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2G9K
 | | Human Transthyretin (TTR) Complexed with Hydroxylated polychlorinated Biphenyl-4-hydroxy-2',3,3',4',5-Pentachlorobiphenyl | | Descriptor: | 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL, Transthyretin | | Authors: | Palaninathan, S.K, Smith, C, Safe, S.H, Kelly, J.W, Sacchettini, J.C. | | Deposit date: | 2006-03-06 | | Release date: | 2006-03-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Hydroxylated polychlorinated biphenyls selectively bind transthyretin in blood and inhibit amyloidogenesis: rationalizing rodent PCB toxicity
Chem.Biol., 11, 2004
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