4KB6
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3RC4
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4O9K
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![BU of 4o9k by Molmil](/molmil-images/mine/4o9k) | Crystal structure of the CBS pair of a putative D-arabinose 5-phosphate isomerase from Methylococcus capsulatus in complex with CMP-Kdo | Descriptor: | Arabinose 5-phosphate isomerase, CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID, GLYCEROL | Authors: | Shabalin, I.G, Cooper, D.R, Shumilin, I.A, Zimmerman, M.D, Majorek, K.A, Hammonds, J, Hillerich, B.S, Nawar, A, Bonanno, J, Seidel, R, Almo, S.C, Minor, W, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2014-01-02 | Release date: | 2014-01-22 | Last modified: | 2022-04-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure and kinetic properties of D-arabinose 5-phosphate isomerase from Methylococcus capsulatus To be Published
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4KAI
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![BU of 4kai by Molmil](/molmil-images/mine/4kai) | HCV NS5B GT1B N316 with GSK5852A | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-22 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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1WIO
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4KE5
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![BU of 4ke5 by Molmil](/molmil-images/mine/4ke5) | HCV NS5B GT1B N316Y with GSK5852 | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
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4KEJ
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3QZR
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![BU of 3qzr by Molmil](/molmil-images/mine/3qzr) | Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir | Descriptor: | 1,2-ETHANEDIOL, 3C protein, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | Authors: | Wang, J, Fan, T, Yao, X, Wu, Z, Guo, L, Lei, X, Wang, J, Wang, M, Jin, Q, Cui, S. | Deposit date: | 2011-03-07 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.039 Å) | Cite: | Crystal Structures of Enterovirus 71 3C Protease Complexed with Rupintrivir Reveal the Roles of Catalytically Important Residues. J.Virol., 85, 2011
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1OYT
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![BU of 1oyt by Molmil](/molmil-images/mine/1oyt) | COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR | Descriptor: | (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ... | Authors: | Banner, D.W, Olsen, J.A. | Deposit date: | 2003-04-07 | Release date: | 2003-06-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions. Angew.Chem.Int.Ed.Engl., 42, 2003
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4QLU
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![BU of 4qlu by Molmil](/molmil-images/mine/4qlu) | yCP in complex with tripeptidic epoxyketone inhibitor 9 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide, ... | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | Deposit date: | 2014-06-13 | Release date: | 2014-07-23 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes J.Med.Chem., 57, 2014
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3QZQ
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![BU of 3qzq by Molmil](/molmil-images/mine/3qzq) | Human enterovirus 71 3C protease mutant E71D in complex with rupintrivir | Descriptor: | 3C protein, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | Authors: | Wang, J, Fan, T, Yao, X, Wu, Z, Guo, L, Lei, X, Wang, J, Wang, M, Jin, Q, Cui, S. | Deposit date: | 2011-03-07 | Release date: | 2011-08-10 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7001 Å) | Cite: | Crystal Structures of Enterovirus 71 3C Protease Complexed with Rupintrivir Reveal the Roles of Catalytically Important Residues. J.Virol., 85, 2011
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4Q1G
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![BU of 4q1g by Molmil](/molmil-images/mine/4q1g) | Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Polyketide biosynthesis enoyl-CoA isomerase PksI | Authors: | Nair, A.V, Race, P.R, Till, M. | Deposit date: | 2014-04-03 | Release date: | 2015-05-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation. Sci Rep, 10, 2020
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4Q7Z
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![BU of 4q7z by Molmil](/molmil-images/mine/4q7z) | Neutrophil serine protease 4 (PRSS57) with phe-phe-arg-chloromethylketone (FFR-cmk) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Eigenbrot, C, Lin, S.J, Dong, K.C. | Deposit date: | 2014-04-25 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structures of neutrophil serine protease 4 reveal an unusual mechanism of substrate recognition by a trypsin-fold protease. Structure, 22, 2014
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3SBK
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![BU of 3sbk by Molmil](/molmil-images/mine/3sbk) | Russell's viper venom serine proteinase, RVV-V (PPACK-bound form) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, Vipera russelli proteinase RVV-V gamma | Authors: | Nakayama, D, Ben Ammar, Y, Takeda, S. | Deposit date: | 2011-06-05 | Release date: | 2011-09-07 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structural basis of coagulation factor V recognition for cleavage by RVV-V Febs Lett., 585, 2011
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4Q80
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![BU of 4q80 by Molmil](/molmil-images/mine/4q80) | Neutrophil serine protease 4 (PRSS57) with val-leu-lys-chloromethylketone (VLK-cmk) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, D-valyl-N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-L-leucinamide, ... | Authors: | Eigenbrot, C, Lin, S.J, Dong, K.C. | Deposit date: | 2014-04-25 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Structures of neutrophil serine protease 4 reveal an unusual mechanism of substrate recognition by a trypsin-fold protease. Structure, 22, 2014
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4Q7Y
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![BU of 4q7y by Molmil](/molmil-images/mine/4q7y) | Neutrophil serine protease 4 (PRSS57) apo form 2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Serine protease 57, ... | Authors: | Eigenbrot, C, Lin, S.J, Dong, K.C. | Deposit date: | 2014-04-25 | Release date: | 2014-09-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structures of neutrophil serine protease 4 reveal an unusual mechanism of substrate recognition by a trypsin-fold protease. Structure, 22, 2014
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4Q1H
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![BU of 4q1h by Molmil](/molmil-images/mine/4q1h) | Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Polyketide biosynthesis enoyl-CoA isomerase PksI, ... | Authors: | Nair, A.V, Race, P.R, Till, M. | Deposit date: | 2014-04-03 | Release date: | 2015-05-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation. Sci Rep, 10, 2020
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1OPF
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1OPS
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![BU of 1ops by Molmil](/molmil-images/mine/1ops) | ICE-BINDING SURFACE ON A TYPE III ANTIFREEZE PROTEIN FROM OCEAN POUT | Descriptor: | TYPE III ANTIFREEZE PROTEIN | Authors: | Yang, D.S.C, Hon, W.-C, Bubanko, S, Xue, Y, Seetharaman, J, Hew, C.L, Sicheri, F. | Deposit date: | 1997-11-17 | Release date: | 1998-05-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification of the ice-binding surface on a type III antifreeze protein with a "flatness function" algorithm. Biophys.J., 74, 1998
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4Q1J
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![BU of 4q1j by Molmil](/molmil-images/mine/4q1j) | Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-branching | Descriptor: | 1,2-ETHANEDIOL, Polyketide biosynthesis enoyl-CoA isomerase PksI, SODIUM ION | Authors: | Nair, A.V, Race, P.R, Till, M. | Deposit date: | 2014-04-03 | Release date: | 2015-05-06 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Structure and mechanism of a dehydratase/decarboxylase enzyme couple involved in polyketide beta-methyl branch incorporation. Sci Rep, 10, 2020
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1OVO
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![BU of 1ovo by Molmil](/molmil-images/mine/1ovo) | CRYSTALLOGRAPHIC REFINEMENT OF JAPANESE QUAIL OVOMUCOID, A KAZAL-TYPE INHIBITOR, AND MODEL BUILDING STUDIES OF COMPLEXES WITH SERINE PROTEASES | Descriptor: | OVOMUCOID THIRD DOMAIN | Authors: | Weber, E, Papamokos, E, Bode, W, Huber, R, Kato, I, Laskowskijunior, M. | Deposit date: | 1982-01-18 | Release date: | 1982-05-26 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystallographic refinement of Japanese quail ovomucoid, a Kazal-type inhibitor, and model building studies of complexes with serine proteases. J.Mol.Biol., 158, 1982
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3S9A
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1WBG
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![BU of 1wbg by Molmil](/molmil-images/mine/1wbg) | Active site thrombin inhibitors | Descriptor: | 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ... | Authors: | Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H. | Deposit date: | 2004-11-01 | Release date: | 2005-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Fragment-Based Lead Discovery Using X-Ray Crystallography J.Med.Chem., 48, 2005
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4QUH
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![BU of 4quh by Molmil](/molmil-images/mine/4quh) | Caspase-3 T140G | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, ... | Authors: | Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. | Deposit date: | 2014-07-10 | Release date: | 2014-11-05 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.759 Å) | Cite: | Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
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4QU0
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![BU of 4qu0 by Molmil](/molmil-images/mine/4qu0) | Caspase-3 Y195AV266H | Descriptor: | ACE-ASP-GLU-VAL-ASP-CHLOROMETHYLKETONE INHIBITOR, AZIDE ION, Caspase-3 | Authors: | Cade, C, Swartz, P.D, MacKenzie, S.H, Clark, A.C. | Deposit date: | 2014-07-10 | Release date: | 2014-11-05 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.954 Å) | Cite: | Modifying caspase-3 activity by altering allosteric networks. Biochemistry, 53, 2014
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