1XRZ
 
 | | NMR Structure of a Zinc Finger with Cyclohexanylalanine Substituted for the Central Aromatic Residue | | Descriptor: | ZINC ION, Zinc finger Y-chromosomal protein | | Authors: | Lachenmann, M.J, Ladbury, J.E, Qian, X, Huang, K, Singh, R, Weiss, M.A. | | Deposit date: | 2004-10-17 | | Release date: | 2004-11-30 | | Last modified: | 2021-10-20 | | Method: | SOLUTION NMR | | Cite: | Solvation and the hidden thermodynamics of a zinc finger probed
by nonstandard repair of a protein crevice
Protein Sci., 13, 2004
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1ZRB
 | | Thrombin in complex with an azafluorenyl inhibitor 23b | | Descriptor: | 11-peptide hirudin fragment, 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE, ... | | Authors: | Stauffer, K.J, Williams, P.D, Selnick, H.G, Nantermet, P.G, Newton, C.L, Homnick, C.F, Zrada, M.M, Lewis, S.D, Lucas, B.J, Krueger, J.A, Pietrak, B.L, Lyle, E.A, Singh, R, Miller-Stein, C, White, R.B, Wong, B, Wallace, A.A, Sitko, G.R, Cook, J.J, Holahan, M.A, Stranieri-Michener, M, Leonard, Y.M, Lynch Jr, J.J, McMasters, D.R, Yan, Y. | | Deposit date: | 2005-05-19 | | Release date: | 2005-06-07 | | Last modified: | 2013-03-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 9-hydroxyazafluorenes and their use in thrombin inhibitors
J.Med.Chem., 48, 2005
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5GIU
 | | Crystal structure of Xaa-Pro peptidase from Deinococcus radiodurans, metal-free active site | | Descriptor: | PHOSPHATE ION, Proline dipeptidase, SODIUM ION | | Authors: | Are, V.N, Kumar, A, Singh, R, Ghosh, B, Jamdar, S.N, Makde, R.D. | | Deposit date: | 2016-06-25 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Xaa-Pro peptidase from Deinococcus radiodurans, metal-free active site
To Be Published
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2KYD
 | | RDC and RCSA refinement of an A-form RNA: Improvements in Major Groove Width | | Descriptor: | RNA (5'-R(*CP*UP*AP*GP*UP*UP*AP*GP*CP*UP*AP*AP*CP*UP*AP*G)-3') | | Authors: | Tolbert, B.S, Summers, M.F, Miyazaki, Y, Barton, S, Kinde, B, Stark, P, Singh, R, Bax, A, Case, D. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Major groove width variations in RNA structures determined by NMR and impact of 13C residual chemical shift anisotropy and 1H-13C residual dipolar coupling on refinement.
J.Biomol.Nmr, 47, 2010
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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
 | | 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
 | | 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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4FP7
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2BM0
 | | Ribosomal elongation factor G (EF-G) Fusidic acid resistant mutant T84A | | Descriptor: | ELONGATION FACTOR G, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hansson, S, Singh, R, Gudkov, A.T, Liljas, A, Logan, D.T. | | Deposit date: | 2005-03-09 | | Release date: | 2005-05-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights Into Fusidic Acid Resistance and Sensitivity in EF-G
J.Mol.Biol., 348, 2005
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2BM1
 | | Ribosomal elongation factor G (EF-G) Fusidic acid resistant mutant G16V | | Descriptor: | ELONGATION FACTOR G, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Hansson, S, Singh, R, Gudkov, A.T, Liljas, A, Logan, D.T. | | Deposit date: | 2005-03-09 | | Release date: | 2005-05-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Insights Into Fusidic Acid Resistance and Sensitivity in EF-G
J.Mol.Biol., 348, 2005
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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
 | | 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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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
 | | 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
 | | 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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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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3QNS
 | | DyPB from Rhodococcus jostii RHA1, crystal form 2 | | Descriptor: | DyP Peroxidase, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Grigg, J.C, Roberts, J.N, Singh, R, 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 (1.4 Å) | | Cite: | Characterization of dye-decolorizing peroxidases from Rhodococcus jostii RHA1.
Biochemistry, 50, 2011
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4JPO
 | | 5A resolution structure of Proteasome Assembly Chaperone Hsm3 in complex with a C-terminal fragment of Rpt1 | | Descriptor: | 26S protease regulatory subunit 7 homolog, DNA mismatch repair protein HSM3 | | Authors: | Lovell, S, Battaile, K.P, Singh, R, Roelofs, J. | | Deposit date: | 2013-03-19 | | Release date: | 2013-04-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (5 Å) | | Cite: | Reconfiguration of the proteasome during chaperone-mediated assembly.
Nature, 497, 2013
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5GIQ
 | | Xaa-Pro peptidase from Deinococcus radiodurans, Zinc bound | | Descriptor: | PHOSPHATE ION, Proline dipeptidase, ZINC ION | | Authors: | Are, V.N, Singh, R, Kumar, A, Ghosh, B, Jamdar, S.N, Makde, R.D. | | Deposit date: | 2016-06-24 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures and activities of widely conserved small prokaryotic aminopeptidases-P clarify classification of M24B peptidases.
Proteins, 2018
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7FFP
 | | Crystal structure of di-peptidase-E from Xenopus laevis | | Descriptor: | ASPARTIC ACID, Alpha-aspartyl dipeptidase, CALCIUM ION | | Authors: | Kumar, A, Singh, R, Makde, R.D. | | Deposit date: | 2021-07-23 | | Release date: | 2021-09-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of aspartyl dipeptidase from Xenopus laevis revealed ligand binding induced loop ordering and catalytic triad assembly.
Proteins, 90, 2022
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5GIV
 | | Crystal structure of M32 carboxypeptidase from Deinococcus radiodurans R1 | | Descriptor: | ACETATE ION, Carboxypeptidase 1, ZINC ION | | Authors: | Sharma, B, Singh, R, Yadav, P, Ghosh, B, Kumar, A, Jamdar, S.N, Makde, R.D. | | Deposit date: | 2016-06-25 | | Release date: | 2017-07-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Active site gate of M32 carboxypeptidases illuminated by crystal structure and molecular dynamics simulations
Biochim. Biophys. Acta, 1865, 2017
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6A4R
 | | Crystal structure of aspartate bound peptidase E from Salmonella enterica | | Descriptor: | ASPARTIC ACID, Peptidase E | | Authors: | Yadav, P, Chandravanshi, K, Goyal, V.D, Singh, R, Kumar, A, Gokhale, S.M, Makde, R.D. | | Deposit date: | 2018-06-20 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.828 Å) | | Cite: | Structure of Asp-bound peptidase E from Salmonella enterica: Active site at dimer interface illuminates Asp recognition.
FEBS Lett., 592, 2018
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6A4S
 | | Crystal structure of peptidase E with ordered active site loop from Salmonella enterica | | Descriptor: | Peptidase E | | Authors: | Yadav, P, Chandravanshi, K, Goyal, V.D, Singh, R, Kumar, A, Gokhale, S.M, Makde, R.D. | | Deposit date: | 2018-06-20 | | Release date: | 2018-10-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of Asp-bound peptidase E from Salmonella enterica: Active site at dimer interface illuminates Asp recognition.
FEBS Lett., 592, 2018
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