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1PE5
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BU of 1pe5 by Molmil
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
1PE7
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BU of 1pe7 by Molmil
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
1PE8
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BU of 1pe8 by Molmil
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
1BXO
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BU of 1bxo by Molmil
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
1BXQ
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BU of 1bxq by Molmil
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
1CHM
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BU of 1chm by Molmil
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
1X8T
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BU of 1x8t by Molmil
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
1X8R
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BU of 1x8r by Molmil
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
1QRP
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BU of 1qrp by Molmil
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
2WEB
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BU of 2web by Molmil
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
2WEC
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BU of 2wec by Molmil
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
2WEA
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BU of 2wea by Molmil
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
2WED
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BU of 2wed by Molmil
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
6CPA
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BU of 6cpa by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF CARBOXYPEPTIDASE A WITH A STRONGLY BOUND PHOSPHONATE IN A NEW CRYSTALLINE FORM: COMPARISON WITH STRUCTURES OF OTHER COMPLEXES
Descriptor: CARBOXYPEPTIDASE A, O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID, ZINC ION
Authors:Kim, H, Lipscomb, W.N.
Deposit date:1990-02-15
Release date:1991-10-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes.
Biochemistry, 29, 1990
1P12
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BU of 1p12 by Molmil
CRYSTAL STRUCTURES OF ALPHA-LYTIC PROTEASE COMPLEXES WITH IRREVERSIBLY BOUND PHOSPHONATE ESTERS
Descriptor: ALPHA-LYTIC PROTEASE, PHOSPHONATE ESTER INHIBITOR, SULFATE ION
Authors:Bone, R, Agard, D.A.
Deposit date:1990-10-26
Release date:1993-01-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structures of alpha-lytic protease complexes with irreversibly bound phosphonate esters.
Biochemistry, 30, 1991
1P11
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BU of 1p11 by Molmil
CRYSTAL STRUCTURES OF ALPHA-LYTIC PROTEASE COMPLEXES WITH IRREVERSIBLY BOUND PHOSPHONATE ESTERS
Descriptor: ALPHA-LYTIC PROTEASE, PHOSPHONATE ESTER INHIBITOR A, PHOSPHONATE ESTER INHIBITOR B(TRANSITION STATE), ...
Authors:Bone, R, Agard, D.A.
Deposit date:1990-10-26
Release date:1993-01-15
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Crystal structures of alpha-lytic protease complexes with irreversibly bound phosphonate esters.
Biochemistry, 30, 1991
7CPA
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BU of 7cpa by Molmil
COMPARISON OF THE STRUCTURES OF THREE CARBOXYPEPTIDASE A-PHOSPHONATE COMPLEXES DETERMINED BY X-RAY CRYSTALLOGRAPHY
Descriptor: CARBOXYPEPTIDASE A, O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL)AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACID, ZINC ION
Authors:Kim, H, Lipscomb, W.N.
Deposit date:1991-05-21
Release date:1994-01-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Comparison of the structures of three carboxypeptidase A-phosphonate complexes determined by X-ray crystallography.
Biochemistry, 30, 1991
8CPA
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BU of 8cpa by Molmil
COMPARISON OF THE STRUCTURES OF THREE CARBOXYPEPTIDASE A-PHOSPHONATE COMPLEXES DETERMINED BY X-RAY CRYSTALLOGRAPHY
Descriptor: CARBOXYPEPTIDASE A, O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE, ZINC ION
Authors:Kim, H, Lipscomb, W.N.
Deposit date:1991-05-21
Release date:1994-01-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Comparison of the structures of three carboxypeptidase A-phosphonate complexes determined by X-ray crystallography.
Biochemistry, 30, 1991
2PQ9
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BU of 2pq9 by Molmil
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
2PQC
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BU of 2pqc by Molmil
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
2PQB
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BU of 2pqb by Molmil
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
2PQD
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BU of 2pqd by Molmil
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
1PPL
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BU of 1ppl by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION-STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHORUS-CONTAINING PEPTIDE ANALOGUES
Descriptor: N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L- valinamide, PENICILLOPEPSIN, SULFATE ION, ...
Authors:Fraser, M.E, James, M.N.G.
Deposit date:1992-06-01
Release date:1993-10-31
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues.
Biochemistry, 31, 1992
1PPK
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BU of 1ppk by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHOROUS-CONTAINING PEPTIDE ANALOGUES
Descriptor: DIMETHYLFORMAMIDE, N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide, PENICILLOPEPSIN, ...
Authors:Strynadka, N.C.J, James, M.N.G.
Deposit date:1994-01-20
Release date:1994-05-31
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues.
Biochemistry, 31, 1992
1PPM
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BU of 1ppm by Molmil
CRYSTALLOGRAPHIC ANALYSIS OF TRANSITION-STATE MIMICS BOUND TO PENICILLOPEPSIN: PHOSPHORUS-CONTAINING PEPTIDE ANALOGUES
Descriptor: N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl }-L-alaninamide, PENICILLOPEPSIN, SULFATE ION, ...
Authors:Fraser, M.E, James, M.N.G.
Deposit date:1992-06-01
Release date:1993-10-31
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystallographic analysis of transition-state mimics bound to penicillopepsin: phosphorus-containing peptide analogues.
Biochemistry, 31, 1992

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