1PE5
| Thermolysin with tricyclic inhibitor | Descriptor: | (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE, 3-METHYLBUTAN-1-AMINE, CALCIUM ION, ... | Authors: | Juers, D, Holland, D, Morgan, B.P, Bartlett, P.A, Matthews, B.W. | Deposit date: | 2003-05-21 | Release date: | 2004-06-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformational Constraint and Structural Complementarity in Thermolysin Inhibitors: Structures of Enzyme Complexes and Conclusions To be Published
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1PE7
| Thermolysin with bicyclic inhibitor | Descriptor: | 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE, 3-METHYLBUTAN-1-AMINE, CALCIUM ION, ... | Authors: | Juers, D, Yusuff, N, Bartlett, P.A, Matthews, B.W. | Deposit date: | 2003-05-21 | Release date: | 2004-06-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Conformational Constraint and Structural Complementarity in Thermolysin Inhibitors: Structures of Enzyme Complexes and Conclusions To be Published
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1PE8
| Thermolysin with monocyclic inhibitor | Descriptor: | 2-ETHOXYETHYLPHOSPHINATE, 3-METHYLBUTAN-1-AMINE, CALCIUM ION, ... | Authors: | Juers, D, Pyun, H.-J, Bartlett, P.A, Matthews, B.W. | Deposit date: | 2003-05-21 | Release date: | 2004-06-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Conformational Constraint and Structural Complementarity in Thermolysin Inhibitors: Structures of Enzyme Complexes and Conclusions To be Published
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1QRP
| Human pepsin 3A in complex with a phosphonate inhibitor IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME | Descriptor: | PEPSIN 3A, methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate | Authors: | Fujinaga, M, Cherney, M.M, Tarasova, N.I, Bartlett, P.A, Hanson, J.E, James, M.N.G. | Deposit date: | 1999-06-15 | Release date: | 1999-06-18 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structural study of the complex between human pepsin and a phosphorus-containing peptidic -transition-state analog. Acta Crystallogr.,Sect.D, 56, 2000
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1X8T
| EPSPS liganded with the (R)-phosphonate analog of the tetrahedral reaction intermediate | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | Deposit date: | 2004-08-18 | Release date: | 2005-04-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail. Biochemistry, 44, 2005
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1X8R
| EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | Deposit date: | 2004-08-18 | Release date: | 2005-04-19 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail. Biochemistry, 44, 2005
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1BXO
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE | Descriptor: | GLYCEROL, METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE, PROTEIN (PENICILLOPEPSIN), ... | Authors: | Khan, A.R, Parrish, J.C, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | Deposit date: | 1998-10-07 | Release date: | 1998-10-14 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes. Biochemistry, 37, 1998
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1BXQ
| ACID PROTEINASE (PENICILLOPEPSIN) COMPLEX WITH PHOSPHONATE INHIBITOR. | Descriptor: | 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER, ACETATE ION, GLYCEROL, ... | Authors: | Parrish, J.C, Khan, A.R, Fraser, M.E, Smith, W.W, Bartlett, P.A, James, M.N.G. | Deposit date: | 1998-10-07 | Release date: | 1998-10-14 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Lowering the entropic barrier for binding conformationally flexible inhibitors to enzymes. Biochemistry, 37, 1998
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1CHM
| ENZYMATIC MECHANISM OF CREATINE AMIDINOHYDROLASE AS DEDUCED FROM CRYSTAL STRUCTURES | Descriptor: | CARBAMOYL SARCOSINE, CREATINE AMIDINOHYDROLASE | Authors: | Hoeffken, H.W, Knof, S.H, Bartlett, P.A, Huber, R, Moellering, H, Schumacher, G. | Deposit date: | 1993-07-19 | Release date: | 1994-04-30 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Enzymatic mechanism of creatine amidinohydrolase as deduced from crystal structures. J.Mol.Biol., 214, 1990
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2WEB
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT | Descriptor: | METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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2WEC
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL(2S)-[1-(((N-(1-NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXY PHOSPHINYLOXY]-3-PHENYLPROPANOATE, SODIUM SALT | Descriptor: | METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE, PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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2WEA
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL[CYCLO-7[(2R)-((N-VALYL) AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY) PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT | Descriptor: | METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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2WED
| ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE MACROCYCLIC INHIBITOR:METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT | Descriptor: | METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1-METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], PENICILLOPEPSIN, SULFATE ION, ... | Authors: | Ding, J, Fraser, M.E, James, M.N.G. | Deposit date: | 1998-02-03 | Release date: | 1998-05-27 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Macrocyclic Inhibitors of Penicillopepsin. II. X-Ray Crystallographic Analyses of Penicillopepsin Complexed with a P3-P1 Macrocyclic Peptidyl Inhibitor and with its Two Acyclic Analogues J.Am.Chem.Soc., 120, 1998
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8CPA
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7CPA
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6CPA
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2PQ9
| E. coli EPSPS liganded with (R)-difluoromethyl tetrahedral reaction intermediate analog | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | Deposit date: | 2007-05-01 | Release date: | 2008-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
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2PQC
| CP4 EPSPS liganded with (R)-phosphonate tetrahedral reaction intermediate analog | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | Deposit date: | 2007-05-01 | Release date: | 2008-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
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2PQB
| CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral intermediate analog | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | Deposit date: | 2007-05-01 | Release date: | 2008-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
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2PQD
| A100G CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral reaction intermediate analog | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | Deposit date: | 2007-05-01 | Release date: | 2008-03-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
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1P11
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1P12
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1PPL
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1PPK
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1PPM
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