7XLY
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![BU of 7xly by Molmil](/molmil-images/mine/7xly) | Crystal structure of FadA2 (Rv0243) from the fatty acid metabolic pathway of Mycobacterium tuberculosis | Descriptor: | Probable acetyl-CoA acyltransferase FadA2 (3-ketoacyl-CoA thiolase) (Beta-ketothiolase), SULFATE ION | Authors: | Singh, R, Kundu, P, Singh, B.K, Bhattacharyya, S, Das, A.K. | Deposit date: | 2022-04-23 | Release date: | 2023-04-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structure of FadA2 thiolase from Mycobacterium tuberculosis and prediction of its substrate specificity and membrane-anchoring properties. Febs J., 290, 2023
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7YVY
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![BU of 7yvy by Molmil](/molmil-images/mine/7yvy) | |
5X49
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![BU of 5x49 by Molmil](/molmil-images/mine/5x49) | Crystal Structure of Human mitochondrial X-prolyl Aminopeptidase (XPNPEP3) | Descriptor: | (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | Singh, R, Kumar, A, Ghosh, B, Jamdar, S, Makde, R.D. | Deposit date: | 2017-02-10 | Release date: | 2017-05-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of the human aminopeptidase XPNPEP3 and comparison of its in vitro activity with Icp55 orthologs: Insights into diverse cellular processes. J. Biol. Chem., 292, 2017
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7CAY
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![BU of 7cay by Molmil](/molmil-images/mine/7cay) | Crystal Structure of Lon N-terminal domain protein from Xanthomonas campestris | Descriptor: | ATP-dependent protease | Authors: | Singh, R, Sharma, B, Deshmukh, S, Kumar, A, Makde, R.D. | Deposit date: | 2020-06-10 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structure of XCC3289 from Xanthomonas campestris: homology with the N-terminal substrate-binding domain of Lon peptidase. Acta Crystallogr.,Sect.F, 76, 2020
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6A9U
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![BU of 6a9u by Molmil](/molmil-images/mine/6a9u) | Crystal strcture of Icp55 from Saccharomyces cerevisiae bound to apstatin inhibitor | Descriptor: | Intermediate cleaving peptidase 55, MANGANESE (II) ION, apstatin | Authors: | Singh, R, Kumar, A, Goyal, V.D, Makde, R.D. | Deposit date: | 2018-07-16 | Release date: | 2019-01-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures and biochemical analyses of intermediate cleavage peptidase: role of dynamics in enzymatic function. FEBS Lett., 593, 2019
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6A9V
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![BU of 6a9v by Molmil](/molmil-images/mine/6a9v) | Crystal structure of Icp55 from Saccharomyces cerevisiae (N-terminal 42 residues deletion) | Descriptor: | GLYCINE, Intermediate cleaving peptidase 55, MANGANESE (II) ION, ... | Authors: | Singh, R, Kumar, A, Goyal, V.D, Makde, R.D. | Deposit date: | 2018-07-16 | Release date: | 2019-01-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal structures and biochemical analyses of intermediate cleavage peptidase: role of dynamics in enzymatic function. FEBS Lett., 593, 2019
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6A9T
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![BU of 6a9t by Molmil](/molmil-images/mine/6a9t) | Crystal structure of Icp55 from Saccharomyces cerevisiae (N-terminal 58 residues deletion) | Descriptor: | GLYCINE, Intermediate cleaving peptidase 55, MANGANESE (II) ION, ... | Authors: | Singh, R, Kumar, A, Goyal, V.D, Makde, R.D. | Deposit date: | 2018-07-16 | Release date: | 2019-01-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structures and biochemical analyses of intermediate cleavage peptidase: role of dynamics in enzymatic function. FEBS Lett., 593, 2019
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2F2K
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![BU of 2f2k by Molmil](/molmil-images/mine/2f2k) | Aldose reductase tertiary complex with NADPH and DEG | Descriptor: | Aldose reductase, GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Singh, R, White, M.A, Ramana, K.V, Petrash, J.M, Watowich, S.J, Bhatnagar, A, Srivastava, S.K. | Deposit date: | 2005-11-17 | Release date: | 2006-05-16 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure of a glutathione conjugate bound to the active site of aldose reductase. Proteins, 64, 2006
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4FP7
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![BU of 4fp7 by Molmil](/molmil-images/mine/4fp7) | |
4HOV
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![BU of 4hov by Molmil](/molmil-images/mine/4hov) | DypB N246A in complex with manganese | Descriptor: | CHLORIDE ION, DypB, FORMIC ACID, ... | Authors: | Grigg, J.C, Singh, R, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2012-10-22 | Release date: | 2013-01-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Improved Manganese-Oxidizing Activity of DypB, a Peroxidase from a Lignolytic Bacterium. Acs Chem.Biol., 8, 2013
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6GYF
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![BU of 6gyf by Molmil](/molmil-images/mine/6gyf) | Crystal structure of NadR protein in complex with NR | Descriptor: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, MAGNESIUM ION, Nicotinamide-nucleotide adenylyltransferase NadR family / Ribosylnicotinamide kinase, ... | Authors: | Singh, R, Stetsenko, A, Jaehme, M, Guskov, A, Slotboom, D.J. | Deposit date: | 2018-06-29 | Release date: | 2019-07-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and Functional Characterization of NadR fromLactococcus lactis. Molecules, 25, 2020
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6GYE
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![BU of 6gye by Molmil](/molmil-images/mine/6gye) | Crystal structure of NadR protein in complex with NR | Descriptor: | Nicotinamide riboside, Nicotinamide-nucleotide adenylyltransferase NadR family / Ribosylnicotinamide kinase, SULFATE ION | Authors: | Singh, R, Stetsenko, A, Jaehme, M, Guskov, A, Slotboom, D.J. | Deposit date: | 2018-06-29 | Release date: | 2019-07-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Functional Characterization of NadR fromLactococcus lactis. Molecules, 25, 2020
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7BKP
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![BU of 7bkp by Molmil](/molmil-images/mine/7bkp) | CryoEM structure of disease related M854K MDA5-dsRNA filament in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Interferon-induced helicase C domain-containing protein 1, MAGNESIUM ION, ... | Authors: | Singh, R, Herrero del Valle, A, Yu, Q, Modis, Y. | Deposit date: | 2021-01-16 | Release date: | 2021-11-17 | Last modified: | 2021-12-01 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | MDA5 disease variant M854K prevents ATP-dependent structural discrimination of viral and cellular RNA. Nat Commun, 12, 2021
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3VEE
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![BU of 3vee by Molmil](/molmil-images/mine/3vee) | Rhodococcus jostii RHA1 DypB N246A variant in complex with heme | Descriptor: | CHLORIDE ION, DypB, FORMIC ACID, ... | Authors: | Grigg, J.C, Singh, R, Armstrong, Z, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2012-01-07 | Release date: | 2012-01-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity. J.Biol.Chem., 287, 2012
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3VEC
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![BU of 3vec by Molmil](/molmil-images/mine/3vec) | Rhodococcus jostii RHA1 DypB D153A variant in complex with heme | Descriptor: | CHLORIDE ION, DypB, GLYCEROL, ... | Authors: | Grigg, J.C, Singh, R, Armstrong, Z, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2012-01-07 | Release date: | 2012-01-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity. J.Biol.Chem., 287, 2012
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3VEF
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![BU of 3vef by Molmil](/molmil-images/mine/3vef) | Rhodococcus jostii RHA1 DypB N246H variant in complex with heme | Descriptor: | CHLORIDE ION, DypB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Grigg, J.C, Singh, R, Armstrong, Z, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2012-01-07 | Release date: | 2012-01-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity. J.Biol.Chem., 287, 2012
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6GZO
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![BU of 6gzo by Molmil](/molmil-images/mine/6gzo) | Crystal structure of NadR protein in complex with NAD and AMP-PNP | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Nicotinamide-nucleotide adenylyltransferase NadR family / Ribosylnicotinamide kinase, PHOSPHATE ION, ... | Authors: | Singh, R, Stetsenko, A, Jaehme, M, Guskov, A, Slotboom, D.J. | Deposit date: | 2018-07-04 | Release date: | 2019-07-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural and Functional Characterization of NadR fromLactococcus lactis. Molecules, 25, 2020
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3VED
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![BU of 3ved by Molmil](/molmil-images/mine/3ved) | Rhodococcus jostii RHA1 DypB D153H variant in complex with heme | Descriptor: | CHLORIDE ION, DypB, GLYCEROL, ... | Authors: | Grigg, J.C, Singh, R, Armstrong, Z, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2012-01-07 | Release date: | 2012-01-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity. J.Biol.Chem., 287, 2012
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3VEG
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![BU of 3veg by Molmil](/molmil-images/mine/3veg) | Rhodococcus jostii RHA1 DypB R244L variant in complex with heme | Descriptor: | CHLORIDE ION, DypB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Grigg, J.C, Singh, R, Armstrong, Z, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2012-01-07 | Release date: | 2012-01-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Distal heme pocket residues of B-type dye-decolorizing peroxidase: arginine but not aspartate is essential for peroxidase activity. J.Biol.Chem., 287, 2012
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3QNR
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![BU of 3qnr by Molmil](/molmil-images/mine/3qnr) | DyPB from Rhodococcus jostii RHA1, crystal form 1 | Descriptor: | DyP Peroxidase, FORMIC ACID, GLYCEROL, ... | Authors: | Singh, R, Roberts, J.N, Grigg, J.C, Eltis, L.D, Murphy, M.E.P. | Deposit date: | 2011-02-09 | Release date: | 2011-04-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Characterization of dye-decolorizing peroxidases from Rhodococcus jostii RHA1. Biochemistry, 50, 2011
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8WT1
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![BU of 8wt1 by Molmil](/molmil-images/mine/8wt1) | Crystal structure of S9 carboxypeptidase from Geobacillus sterothermophilus | Descriptor: | ALANINE, CITRATE ANION, GLYCEROL, ... | Authors: | Chandravanshi, K, Kumar, A, Sen, C, Singh, R, Bhange, G.B, Makde, R.D. | Deposit date: | 2023-10-17 | Release date: | 2024-03-13 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure and solution scattering of Geobacillus stearothermophilus S9 peptidase reveal structural adaptations for carboxypeptidase activity. Febs Lett., 598, 2024
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1MU8
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![BU of 1mu8 by Molmil](/molmil-images/mine/1mu8) | thrombin-hirugen_l-378,650 | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | Deposit date: | 2002-09-23 | Release date: | 2004-04-06 | Last modified: | 2021-07-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines. J.Med.Chem., 46, 2003
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1MUE
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![BU of 1mue by Molmil](/molmil-images/mine/1mue) | Thrombin-Hirugen-L405,426 | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Nantermet, P.G, Selnick, H.G, Isaacs, R.C, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Stranieri, M.T, Cook, J.J, McMasters, D.R, Pellicore, J.M, Pal, S, Wallace, A.A, Clayton, F.C, Bohn, D, Welsh, D.C, Lynch, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P. | Deposit date: | 2002-09-23 | Release date: | 2004-04-06 | Last modified: | 2013-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pharmacokinetic optimization of 3-amino-6-chloropyrazinone acetamide thrombin inhibitors. Implementation of P3 pyridine N-oxides to deliver an orally bioavailable series containing P1 N-benzylamides. Bioorg.Med.Chem.Lett., 13, 2003
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1MU6
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![BU of 1mu6 by Molmil](/molmil-images/mine/1mu6) | Crystal Structure of Thrombin in Complex with L-378,622 | Descriptor: | 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHYL]ACETAMIDE, HIRUDIN IIB, THROMBIN | Authors: | Burgey, C.S, Robinson, K.A, Lyle, T.A, Sanderson, P.E, Lewis, S.D, Lucas, B.J, Krueger, J.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Lyle, E.A, Williams, P.D, Coburn, C.A, Dorsey, B.D, Barrow, J.C, Stranieri, M.T, Holahan, M.A, Sitko, G.R, Cook, J.J, McMasters, D.R, McDonough, C.M, Sanders, W.M, Wallace, A.A, Clayton, F.C, Bohn, D, Leonard, Y.M, Detwiler Jr, T.J, Lynch Jr, J.J, Yan, Y, Chen, Z, Kuo, L, Gardell, S.J, Shafer, J.A, Vacca, J.P.J. | Deposit date: | 2002-09-23 | Release date: | 2004-04-06 | Last modified: | 2021-07-21 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines. J.Med.Chem., 46, 2003
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1FYD
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![BU of 1fyd by Molmil](/molmil-images/mine/1fyd) | CRYSTAL STRUCTURE OF NH3-DEPENDENT NAD+ SYNTHETASE FROM BACILLUS SUBTILIS COMPLEXED WITH ONE MOLECULE AMP, ONE PYROPHOSPHATE ION AND ONE MG2+ ION | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, NH(3)-DEPENDENT NAD(+) SYNTHETASE, ... | Authors: | Devedjiev, Y, Symersky, J, Singh, R, Brouillette, W, Muccio, D, Jedrzejas, M, Brouillette, C, DeLucas, L. | Deposit date: | 2000-09-28 | Release date: | 2001-06-06 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Stabilization of active-site loops in NH3-dependent NAD+ synthetase from Bacillus subtilis. Acta Crystallogr.,Sect.D, 57, 2001
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