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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5W46
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![BU of 5w46 by Molmil](/molmil-images/mine/5w46) | |
3V9I
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![BU of 3v9i by Molmil](/molmil-images/mine/3v9i) | |
7DN7
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![BU of 7dn7 by Molmil](/molmil-images/mine/7dn7) | Crystal structure of ternary complexes of lactoperoxidase with hydrogen peroxide at 1.70 A resolution | Descriptor: | 1,2-ETHANEDIOL, 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Singh, P.K, Singh, A.K, Singh, R.P, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2020-12-09 | Release date: | 2020-12-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of a ternary complex of lactoperoxidase with iodide and hydrogen peroxide at 1.77 angstrom resolution. J.Inorg.Biochem., 220, 2021
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6ZGQ
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![BU of 6zgq by Molmil](/molmil-images/mine/6zgq) | AceL NrdHF class 3 split intein GSH linked splice inactive variant - C124A, N146A | Descriptor: | AceL NrdHF-1-1 Intein, IODIDE ION | Authors: | Hoffmann, S, Mootz, H.D, Kuemmel, D, Singh, R. | Deposit date: | 2020-06-19 | Release date: | 2020-09-16 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Biochemical and Structural Characterization of an Unusual and Naturally Split Class 3 Intein. Chembiochem, 22, 2021
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1OWS
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![BU of 1ows by Molmil](/molmil-images/mine/1ows) | Crystal structure of a C49 Phospholipase A2 from Indian cobra reveals carbohydrate binding in the hydrophobic channel | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Phospholipase A2, ZINC ION | Authors: | Jabeen, T, Jasti, J, Singh, N, Singh, R.K, Sharma, S, Kaur, P, Singh, T.P. | Deposit date: | 2003-03-30 | Release date: | 2003-05-20 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a C49 Phospholipase A2 from Indian cobra reveals carbohydrate binding in the hydrophobic channel To be Published
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4RUH
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![BU of 4ruh by Molmil](/molmil-images/mine/4ruh) | Crystal structure of Human Carnosinase-2 (CN2) in complex with inhibitor, Bestatin at 2.25 A | Descriptor: | 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID, Cytosolic non-specific dipeptidase, GLYCEROL, ... | Authors: | pandya, V, Kaushik, A, Singh, A.K, Singh, R.P, Kumaran, S. | Deposit date: | 2014-11-19 | Release date: | 2015-11-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structure of Human Carnosinase-2 (CN2) in complex with inhibitor, Bestatin at 2.25 A TO BE PUBLISHED
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7VE3
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![BU of 7ve3 by Molmil](/molmil-images/mine/7ve3) | Structure of the complex of sheep lactoperoxidase with hypoiodite at 2.70 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, IODIDE ION, ... | Authors: | Singh, P.K, Yamini, S, Singh, R.P, Singh, A.K, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2021-09-07 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural evidence of the oxidation of iodide ion into hyper-reactive hypoiodite ion by mammalian heme lactoperoxidase. Protein Sci., 31, 2022
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5MJ7
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![BU of 5mj7 by Molmil](/molmil-images/mine/5mj7) | Structure of the C. elegans nucleoside hydrolase | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Uncharacterized protein | Authors: | Versees, W, Singh, R.K. | Deposit date: | 2016-11-30 | Release date: | 2017-03-08 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and biochemical characterization of the nucleoside hydrolase from C. elegans reveals the role of two active site cysteine residues in catalysis. Protein Sci., 26, 2017
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5M04
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![BU of 5m04 by Molmil](/molmil-images/mine/5m04) | Structure of ObgE from Escherichia coli | Descriptor: | GTPase ObgE/CgtA, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Gkekas, S, Singh, R.K, Versees, W. | Deposit date: | 2016-10-03 | Release date: | 2017-03-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and biochemical analysis of Escherichia coli ObgE, a central regulator of bacterial persistence. J. Biol. Chem., 292, 2017
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7PU1
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![BU of 7pu1 by Molmil](/molmil-images/mine/7pu1) | High resolution X-ray structure of Thermoascus aurantiacus LPMO | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COPPER (II) ION, ... | Authors: | Banerjee, S, Frandsen, K.E.H, Singh, R.K, Bjerrum, M.J, Lo Leggio, L. | Deposit date: | 2021-09-28 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Protonation State of an Important Histidine from High Resolution Structures of Lytic Polysaccharide Monooxygenases. Biomolecules, 12, 2022
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7WYJ
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![BU of 7wyj by Molmil](/molmil-images/mine/7wyj) | Structure of the complex of lactoperoxidase with nitric oxide catalytic product nitrite at 1.89 A resolution | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Viswanathan, V, Pandey, N, Singh, A.K, Sinha, M, Singh, R.P, Sharma, P, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2022-02-16 | Release date: | 2023-01-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural evidence of the conversion of nitric oxide (NO) to nitrite ion (NO2-) by lactoperoxidase (LPO): Structure of the complex of LPO with NO2- at 1.89 angstrom resolution J.Inorg.Biochem., 247, 2023
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2X3A
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![BU of 2x3a by Molmil](/molmil-images/mine/2x3a) | AsaP1 inactive mutant E294Q, an extracellular toxic zinc metalloendopeptidase | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, SULFATE ION, ... | Authors: | Bogdanovic, X, Palm, G.J, Singh, R.K, Hinrichs, W. | Deposit date: | 2010-01-22 | Release date: | 2011-02-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Evidence of Intramolecular Propeptide Inhibition of the Aspzincin Metalloendopeptidase Asap1. FEBS Lett., 590, 2016
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2X3B
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![BU of 2x3b by Molmil](/molmil-images/mine/2x3b) | AsaP1 inactive mutant E294A, an extracellular toxic zinc metalloendopeptidase | Descriptor: | TOXIC EXTRACELLULAR ENDOPEPTIDASE, ZINC ION | Authors: | Bogdanovic, X, Palm, G.J, Singh, R.K, Hinrichs, W. | Deposit date: | 2010-01-22 | Release date: | 2011-02-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Structural Evidence of Intramolecular Propeptide Inhibition of the Aspzincin Metalloendopeptidase Asap1. FEBS Lett., 590, 2016
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2X3C
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![BU of 2x3c by Molmil](/molmil-images/mine/2x3c) | AsaP1 inactive mutant E294Q, an extracellular toxic zinc metalloendopeptidase | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | Authors: | Bogdanovic, X, Palm, G.J, Singh, R.K, Hinrichs, W. | Deposit date: | 2010-01-22 | Release date: | 2011-02-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural Evidence of Intramolecular Propeptide Inhibition of the Aspzincin Metalloendopeptidase Asap1. FEBS Lett., 590, 2016
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2Y41
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![BU of 2y41 by Molmil](/molmil-images/mine/2y41) | Structure of Isopropylmalate dehydrogenase from Thermus thermophilus - complex with IPM and MN | Descriptor: | 3-ISOPROPYLMALATE DEHYDROGENASE, 3-ISOPROPYLMALIC ACID, MANGANESE (II) ION | Authors: | Graczer, E, merlin, A, Singh, R.K, Manikandan, K, Zavodsky, P, Weiss, M.S, Vas, M. | Deposit date: | 2011-01-04 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Atomic Level Description of the Domain Closure in a Dimeric Enzyme: Thermus Thermophilus 3-Isopropylmalate Dehydrogenase. Mol.Biosyst., 7, 2011
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2Y42
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![BU of 2y42 by Molmil](/molmil-images/mine/2y42) | Structure of Isopropylmalate dehydrogenase from Thermus thermophilus - complex with NADH and Mn | Descriptor: | 3-ISOPROPYLMALATE DEHYDROGENASE, BICINE, MANGANESE (II) ION, ... | Authors: | Graczer, E, merlin, A, Singh, R.K, Manikandan, K, Zavodsky, P, Weiss, M.S, Vas, M. | Deposit date: | 2011-01-04 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Atomic Level Description of the Domain Closure in a Dimeric Enzyme: Thermus Thermophilus 3-Isopropylmalate Dehydrogenase. Mol.Biosyst., 7, 2011
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2Y3Z
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![BU of 2y3z by Molmil](/molmil-images/mine/2y3z) | Structure of Isopropylmalate dehydrogenase from Thermus thermophilus - apo enzyme | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-ISOPROPYLMALATE DEHYDROGENASE, GLYCEROL, ... | Authors: | Graczer, E, merlin, A, Singh, R.K, Manikandan, K, Zavodsky, P, Weiss, M.S, Vas, M. | Deposit date: | 2011-01-04 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Atomic Level Description of the Domain Closure in a Dimeric Enzyme: Thermus Thermophilus 3-Isopropylmalate Dehydrogenase. Mol.Biosyst., 7, 2011
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2Y40
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![BU of 2y40 by Molmil](/molmil-images/mine/2y40) | Structure of Isopropylmalate dehydrogenase from Thermus thermophilus - complex with Mn | Descriptor: | 3-ISOPROPYLMALATE DEHYDROGENASE, MANGANESE (II) ION | Authors: | Graczer, E, merlin, A, Singh, R.K, Manikandan, K, Zavodsky, P, Weiss, M.S, Vas, M. | Deposit date: | 2011-01-04 | Release date: | 2011-01-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Atomic Level Description of the Domain Closure in a Dimeric Enzyme: Thermus Thermophilus 3-Isopropylmalate Dehydrogenase. Mol.Biosyst., 7, 2011
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6LF7
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![BU of 6lf7 by Molmil](/molmil-images/mine/6lf7) | Crystal structure of the complex of goat lactoperoxidase with hypothiocyanite and hydrogen peroxide at 1.79 A resolution. | Descriptor: | 1,2-ETHANEDIOL, 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Viswanathan, V, Tyagi, T.K, Singh, R.P, Singh, A.K, Singh, A, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2019-11-30 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.794 Å) | Cite: | Crystal structure of the complex of goat lactoperoxidase with hypothiocyanite and hydrogen peroxide at 1.79 A resolution. To Be Published
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1YXH
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![BU of 1yxh by Molmil](/molmil-images/mine/1yxh) | Crystal structure of a novel phospholipase A2 from Naja naja sagittifera with a strong anticoagulant activity | Descriptor: | CALCIUM ION, ETHANOL, PHOSPHATE ION, ... | Authors: | Jabeen, T, Singh, N, Singh, R.K, Sharma, S, Srinivasan, A, Singh, T.P. | Deposit date: | 2005-02-21 | Release date: | 2005-05-03 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystal structure of a novel phospholipase A(2) from Naja naja sagittifera with a strong anticoagulant activity Toxicon, 46, 2005
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6L9T
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![BU of 6l9t by Molmil](/molmil-images/mine/6l9t) | Crystal structure of the complex of bovine lactoperoxidase with OSCN at 1.89 A resolution | Descriptor: | 1-(OXIDOSULFANYL)METHANAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Singh, P.K, Viswanathan, V, Pandey, N, Singh, A, Sinha, M, Singh, R.P, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2019-11-11 | Release date: | 2020-09-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the complex of bovine lactoperoxidase with OSCN at 1.89 A resolution To Be Published
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5TRG
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![BU of 5trg by Molmil](/molmil-images/mine/5trg) | Structure of Mycobacterium tuberculosis proteasome in complex with N,C-capped dipeptide DPLG-2 | Descriptor: | N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide, Proteasome subunit alpha, Proteasome subunit beta | Authors: | Hsu, H.-C, Fan, H, Singh, R.K, Wang, R, Sukenick, G, Nathan, C, Lin, G, Li, H. | Deposit date: | 2016-10-26 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.804 Å) | Cite: | Structural Basis for the Species-Selective Binding of N,C-Capped Dipeptides to the Mycobacterium tuberculosis Proteasome. Biochemistry, 56, 2017
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