1HV7
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![BU of 1hv7 by Molmil](/molmil-images/mine/1hv7) | PORCINE PANCREATIC ELASTASE COMPLEXED WITH GW311616A | Descriptor: | ELASTASE 1, N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT-2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE, SULFATE ION | Authors: | Skarzynski, T, Singh, O.M. | Deposit date: | 2001-01-08 | Release date: | 2001-01-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The discovery of a potent, intracellular, orally bioavailable, long duration inhibitor of human neutrophil elastase--GW311616A a development candidate Bioorg.Med.Chem.Lett., 11, 2001
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1A2N
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![BU of 1a2n by Molmil](/molmil-images/mine/1a2n) | STRUCTURE OF THE C115A MUTANT OF MURA COMPLEXED WITH THE FLUORINATED ANALOG OF THE REACTION TETRAHEDRAL INTERMEDIATE | Descriptor: | UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE, URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-PHOSPHONOOXY)PROPIONIC ACID | Authors: | Skarzynski, T. | Deposit date: | 1998-01-06 | Release date: | 1998-04-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Stereochemical course of enzymatic enolpyruvyl transfer and catalytic conformation of the active site revealed by the crystal structure of the fluorinated analogue of the reaction tetrahedral intermediate bound to the active site of the C115A mutant of MurA Biochemistry, 37, 1998
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2GD1
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![BU of 2gd1 by Molmil](/molmil-images/mine/2gd1) | |
1RTL
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![BU of 1rtl by Molmil](/molmil-images/mine/1rtl) | CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR | Descriptor: | N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE, NS3 protease/helicase, NS4A COFACTOR, ... | Authors: | Skarzynski, T, Somers, D.O.N. | Deposit date: | 2003-12-10 | Release date: | 2004-12-14 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Pyrrolidine-5,5-trans-lactams. 4. Incorporation of a P3/P4 urea leads to potent intracellular inhibitors of hepatitis C virus NS3/4A protease Org.Lett., 5, 2003
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1UAE
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![BU of 1uae by Molmil](/molmil-images/mine/1uae) | STRUCTURE OF UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE | Descriptor: | UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | Authors: | Skarzynski, T. | Deposit date: | 1996-09-30 | Release date: | 1997-09-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure of UDP-N-acetylglucosamine enolpyruvyl transferase, an enzyme essential for the synthesis of bacterial peptidoglycan, complexed with substrate UDP-N-acetylglucosamine and the drug fosfomycin. Structure, 4, 1996
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1GD1
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![BU of 1gd1 by Molmil](/molmil-images/mine/1gd1) | |
1DTX
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![BU of 1dtx by Molmil](/molmil-images/mine/1dtx) | |
1GQQ
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![BU of 1gqq by Molmil](/molmil-images/mine/1gqq) | |
1GQY
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![BU of 1gqy by Molmil](/molmil-images/mine/1gqy) | MURC - CRYSTAL STRUCTURE OF THE ENZYME FROM HAEMOPHILUS INFLUENZAE COMPLEXED WITH AMPPCP | Descriptor: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, UDP-N-ACETYLMURAMATE-L-ALANINE LIGASE | Authors: | Skarzynski, T, Cleasby, A, Domenici, E, Gevi, M, Shaw, J. | Deposit date: | 2001-12-06 | Release date: | 2003-06-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of Udp-N-Acetylmuramate-L-Alanine Ligase (Murc) from Haemophilus Influenzae To be Published
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1PMI
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![BU of 1pmi by Molmil](/molmil-images/mine/1pmi) | Candida Albicans Phosphomannose Isomerase | Descriptor: | PHOSPHOMANNOSE ISOMERASE, ZINC ION | Authors: | Cleasby, A, Skarzynski, T, Wonacott, A, Davies, G.J, Hubbard, R.E, Proudfoot, A.E.I, Wells, T.N.C, Payton, M.A, Bernard, A.R. | Deposit date: | 1996-04-03 | Release date: | 1997-03-01 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The x-ray crystal structure of phosphomannose isomerase from Candida albicans at 1.7 angstrom resolution. Nat.Struct.Biol., 3, 1996
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2XCN
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![BU of 2xcn by Molmil](/molmil-images/mine/2xcn) | Crystal structure of HCV NS3 protease with a boronate inhibitor | Descriptor: | MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ... | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | Deposit date: | 2010-04-23 | Release date: | 2010-06-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease. Bioorg.Med.Chem.Lett., 20, 2010
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2XCF
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![BU of 2xcf by Molmil](/molmil-images/mine/2xcf) | Crystal structure of HCV NS3 protease with a boronate inhibitor | Descriptor: | CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ... | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E. | Deposit date: | 2010-04-22 | Release date: | 2010-06-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease. Bioorg.Med.Chem.Lett., 20, 2010
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1N1L
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![BU of 1n1l by Molmil](/molmil-images/mine/1n1l) | CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN:NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND INHIBITOR (GW472467X) | Descriptor: | HCV NS3 SERINE PROTEASE, NS4A COFACTOR, ZINC ION, ... | Authors: | Andrews, D.M, Chaignot, H, Coomber, B.A, Good, A.C, Hind, S.L, Jones, P.S, Mill, G, Robinson, J.E, Skarzynski, T, Slater, M.J, Somers, D.O.N. | Deposit date: | 2002-10-18 | Release date: | 2003-10-21 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyrrolidine-5,5-trans-lactams. 2. The use of X-ray Crystal Structure Data in the Optimisation of P3 and P4 Substituents Org.Lett., 4, 2002
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2XNI
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![BU of 2xni by Molmil](/molmil-images/mine/2xni) | Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates | Descriptor: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ... | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J. | Deposit date: | 2010-08-02 | Release date: | 2011-08-17 | Last modified: | 2012-09-26 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates. Bioorg.Med.Chem.Lett., 20, 2010
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2Z2C
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![BU of 2z2c by Molmil](/molmil-images/mine/2z2c) | MURA inhibited by unag-cnicin adduct | Descriptor: | 2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucopyranose, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-5'-DIPHOSPHATE | Authors: | Steinbach, A, Skarzynski, T, Scheidig, A.J, Klein, C.D. | Deposit date: | 2007-05-17 | Release date: | 2008-05-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The Antibacterial Target Enzyme Mura Synthesizes its Own Non-Covalent Suicide Inhibitor from the Natural Product Cnicin To be Published
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1A4G
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![BU of 1a4g by Molmil](/molmil-images/mine/1a4g) | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH ZANAMIVIR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | Authors: | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | Deposit date: | 1998-01-29 | Release date: | 1999-03-02 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B. J.Med.Chem., 41, 1998
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1A4Q
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![BU of 1a4q by Molmil](/molmil-images/mine/1a4q) | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID, CALCIUM ION, ... | Authors: | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | Deposit date: | 1998-01-30 | Release date: | 1999-03-02 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B. J.Med.Chem., 41, 1998
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4BF2
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![BU of 4bf2 by Molmil](/molmil-images/mine/4bf2) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | ACETATE ION, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, ... | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-03-13 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BID
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![BU of 4bid by Molmil](/molmil-images/mine/4bid) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine, ACETATE ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BIE
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![BU of 4bie by Molmil](/molmil-images/mine/4bie) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BIB
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![BU of 4bib by Molmil](/molmil-images/mine/4bib) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BHN
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![BU of 4bhn by Molmil](/molmil-images/mine/4bhn) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide, GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5 | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-04 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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4BIC
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![BU of 4bic by Molmil](/molmil-images/mine/4bic) | Crystal Structures of Ask1-inhibitor Complexes | Descriptor: | GLYCEROL, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5, N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide | Authors: | Singh, O, Shillings, A, Craggs, P, Wall, I, Rowland, P, Skarzynski, T, Hobbs, C.I, Hardwick, P, Tanner, R, Blunt, M, Witty, D.R, Smith, K.J. | Deposit date: | 2013-04-10 | Release date: | 2013-07-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design. Protein Sci., 22, 2013
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1DUH
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![BU of 1duh by Molmil](/molmil-images/mine/1duh) | CRYSTAL STRUCTURE OF THE CONSERVED DOMAIN IV OF E. COLI 4.5S RNA | Descriptor: | 4.5S RNA DOMAIN IV, LUTETIUM (III) ION, MAGNESIUM ION, ... | Authors: | Jovine, L, Hainzl, T, Oubridge, C, Scott, W.G, Li, J, Sixma, T.K, Wonacott, A, Skarzynski, T, Nagai, K. | Deposit date: | 2000-01-17 | Release date: | 2000-05-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of the ffh and EF-G binding sites in the conserved domain IV of Escherichia coli 4.5S RNA. Structure Fold.Des., 8, 2000
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2JC0
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![BU of 2jc0 by Molmil](/molmil-images/mine/2jc0) | CRYSTAL STRUCTURE OF HEPATITIS C VIRUS POLYMERASE IN COMPLEX WITH INHIBITOR SB655264 | Descriptor: | (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID, RNA-DEPENDENT RNA-POLYMERASE | Authors: | Wonacott, A, Skarzynski, T, Singh, O.M. | Deposit date: | 2006-12-18 | Release date: | 2007-02-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate. J.Med.Chem., 50, 2007
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