8EST
 
 | | REACTION OF PORCINE PANCREATIC ELASTASE WITH 7-SUBSTITUTED 3-ALKOXY-4-CHLOROISOCOUMARINS: DESIGN OF POTENT INHIBITORS USING THE CRYSTAL STRUCTURE OF THE COMPLEX FORMED WITH 4-CHLORO-3-ETHOXY-7-GUANIDINO-ISOCOUMARIN | | Descriptor: | CALCIUM ION, ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE, PORCINE PANCREATIC ELASTASE, ... | | Authors: | Radhakrishnan, R, Powers, J.C, Meyerjunior, E.F. | | Deposit date: | 1990-02-21 | | Release date: | 1992-10-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Reaction of porcine pancreatic elastase with 7-substituted 3-alkoxy-4-chloroisocoumarins: design of potent inhibitors using the crystal structure of the complex formed with 4-chloro-3-ethoxy-7-guanidinoisocoumarin.
Biochemistry, 29, 1990
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9EST
 | | STRUCTURAL STUDY OF PORCINE PANCREATIC ELASTASE COMPLEXED WITH 7-AMINO-3-(2-BROMOETHOXY)-4-CHLOROISOCOUMARIN AS A NONREACTIVATABLE DOUBLY COVALENT ENZYME-INHIBITOR COMPLEX | | Descriptor: | (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE, CALCIUM ION, PORCINE PANCREATIC ELASTASE, ... | | Authors: | Radhakrishnan, R, Powers, J.C, Meyer Jr, E.F. | | Deposit date: | 1991-01-14 | | Release date: | 1994-01-31 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural study of porcine pancreatic elastase complexed with 7-amino-3-(2-bromoethoxy)-4-chloroisocoumarin as a nonreactivatable doubly covalent enzyme-inhibitor complex.
Biochemistry, 30, 1991
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2C2O
 | | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-14-{4-[BENZYL(METHYL) AMINO]-4-OXOBUTANOYL}-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID, ... | | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A, Mikolajczyk, J, Salvesen, G.S, Gruetter, M.G, Powers, J.C. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10.
J.Med.Chem., 49, 2006
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2C2M
 | | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-14-[4-(BENZYLOXY)-4-OXOBUTANOYL]-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14 -PENTAAZAHEXADECAN-16-OIC ACID, ... | | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A, Mikolajczyk, J, Salvesen, G.S, Gruetter, M.G, Powers, J.C. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10.
J.Med.Chem., 49, 2006
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2C2K
 | | Crystal structures of caspase-3 in complex with aza-peptide Michael acceptor inhibitors. | | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL)-5-(CARBOXYMETHYL)-14-(4-ETHOXY-4-OXOBUTANOYL)-11-(1-METHYLETHYL)-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN -16-OIC ACID, ... | | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A.J, Mikolajczyk, J, Salvesen, G.S, Gruetter, M.G, Powers, J.C. | | Deposit date: | 2005-09-29 | | Release date: | 2006-09-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10.
J.Med.Chem., 49, 2006
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2C2Z
 | | Crystal structure of caspase-8 in complex with aza-peptide Michael acceptor inhibitor | | Descriptor: | AZA-PEPTIDE INHIBITOR (5S, 8R, 11S)-8-(2-CARBOXYETHYL) -14-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL] -11-[(1R)-1-HYDROXYETHYL]-5-(2-METHYLPROPYL)-3,6,9,12-TETRAOXO -1-PHENYL-2-OXA-4,7,10,13,14-PENTAAZAHEXADECAN-16-OIC ACID, ... | | Authors: | Ganesan, R, Jelakovic, S, Ekici, O.D, Li, Z.Z, James, K.E, Asgian, J.L, Campbell, A.J, Mikolajczyk, J, Salvesen, G.S, Powers, J.C, Gruetter, M.G. | | Deposit date: | 2005-10-02 | | Release date: | 2006-09-20 | | Last modified: | 2017-02-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, and Evaluation of Aza-Peptide Michael Acceptors as Selective and Potent Inhibitors of Caspases-2, -3, -6, -7, -8, -9, and - 10.
J.Med.Chem., 49, 2006
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2CNO
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | Aza-peptide epoxide, Caspase-3 | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Grutter, M.G. | | Deposit date: | 2006-05-22 | | Release date: | 2007-05-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors
Biochemistry, 45, 2006
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2CDR
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EXPOXIDE, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Gruetter, M.G. | | Deposit date: | 2006-01-27 | | Release date: | 2007-03-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors.
Biochemistry, 45, 2006
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2CNL
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EPOXIDE, CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17 | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Grutter, M.G, Powers, J.C. | | Deposit date: | 2006-05-22 | | Release date: | 2007-05-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors
Biochemistry, 45, 2006
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2CNK
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EXPOXIDE, CASPASE-3 P12 SUBUNIT, CASPASE-3 P17 SUBUNIT | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Grutter, M.G. | | Deposit date: | 2006-05-22 | | Release date: | 2007-05-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors
Biochemistry, 45, 2006
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2A5A
 | | Crystal structure of unbound SARS coronavirus main peptidase in the space group C2 | | Descriptor: | 1,2-ETHANEDIOL, 3C-like peptidase, CHLORIDE ION | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N. | | Deposit date: | 2005-06-30 | | Release date: | 2005-10-25 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
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2A5K
 | | Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in space group P212121 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 3C-like peptidase | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N. | | Deposit date: | 2005-06-30 | | Release date: | 2005-10-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
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2A5I
 | | Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 1,2-ETHANEDIOL, 3C-like peptidase, ... | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N. | | Deposit date: | 2005-06-30 | | Release date: | 2005-10-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
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1JAO
 | | COMPLEX OF 3-MERCAPTO-2-BENZYLPROPANOYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | | Descriptor: | CALCIUM ION, MATRIX METALLO PROTEINASE-8 (MET80 FORM), N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide, ... | | Authors: | Grams, F, Reinemer, P, Powers, J.C, Kleine, T, Piper, M, Tschesche, H, Huber, R, Bode, W. | | Deposit date: | 1996-03-11 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structures of human neutrophil collagenase complexed with peptide hydroxamate and peptide thiol inhibitors. Implications for substrate binding and rational drug design.
Eur.J.Biochem., 228, 1995
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1JAQ
 | | COMPLEX OF 1-HYDROXYLAMINE-2-ISOBUTYLMALONYL-ALA-GLY-NH2 WITH THE CATALYTIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | | Descriptor: | CALCIUM ION, MATRIX METALLO PROTEINASE-8 (MET80 FORM), N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide, ... | | Authors: | Grams, F, Reinemer, P, Powers, J.C, Kleine, T, Piper, M, Tschesche, H, Huber, R, Bode, W. | | Deposit date: | 1996-03-11 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | X-ray structures of human neutrophil collagenase complexed with peptide hydroxamate and peptide thiol inhibitors. Implications for substrate binding and rational drug design.
Eur.J.Biochem., 228, 1995
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2GTB
 | | Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) inhibited by an aza-peptide epoxide in the space group P43212 | | Descriptor: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 3C-like proteinase, ACETIC ACID | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
J.Mol.Biol., 366, 2007
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2GT8
 | | Crystal structure of SARS coronavirus main peptidase (with an additional Ala at the N-terminus of each protomer) in the space group P43212 | | Descriptor: | 3C-like proteinase | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.G. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
J.Mol.Biol., 366, 2007
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2GT7
 | | Crystal structure of SARS coronavirus main peptidase at pH 6.0 in the space group P21 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase | | Authors: | Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.G. | | Deposit date: | 2006-04-27 | | Release date: | 2006-12-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal Structures Reveal an Induced-fit Binding of a Substrate-like Aza-peptide Epoxide to SARS Coronavirus Main Peptidase.
J.Mol.Biol., 366, 2007
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1NES
 | | STRUCTURE OF THE PRODUCT COMPLEX OF ACETYL-ALA-PRO-ALA WITH PORCINE PANCREATIC ELASTASE AT 1.65 ANGSTROMS RESOLUTION | | Descriptor: | ACETYL-ALA-PRO-ALA, CALCIUM ION, ELASTASE, ... | | Authors: | Meyer Junior, E.F, Radhakrishnan, R, M Cole, G, Presta, L.G. | | Deposit date: | 1995-07-31 | | Release date: | 1996-01-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of the product complex of acetyl-Ala-Pro-Ala with porcine pancreatic elastase at 1.65 A resolution.
J.Mol.Biol., 189, 1986
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1I73
 | | COMPLEX OF PRO-LEU-L-TRP PHOSPHONATE WITH THE CATALITIC DOMAIN OF MATRIX METALLO PROTEINASE-8 (MET80 FORM) | | Descriptor: | CALCIUM ION, NEUTROPHIL COLLAGENASE, THREE RESIDUE PEPTIDE INHIBITOR, ... | | Authors: | Gavuzzo, E, Pochetti, G, Mazza, F, Gallina, C, Gorini, B, D'Alessio, S, Pieper, M, Tschesche, H, Tucker, P.A. | | Deposit date: | 2001-03-07 | | Release date: | 2001-03-21 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Two crystal structures of human neutrophil collagenase, one complexed with a primed- and the other with an unprimed-side inhibitor: implications for drug design.
J.Med.Chem., 43, 2000
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2CNN
 | | Crystal structures of caspase-3 in complex with aza-peptide epoxide inhibitors. | | Descriptor: | AZA-PEPTIDE EXPOXIDE, Caspase-3 | | Authors: | Ganesan, R, Jelakovic, S, Campbell, A.J, Li, Z.Z, Asgian, J.L, Powers, J.C, Grutter, M.G. | | Deposit date: | 2006-05-22 | | Release date: | 2007-05-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Exploring the S4 and S1 Prime Subsite Specificities in Caspase-3 with Aza-Peptide Epoxide Inhibitors
Biochemistry, 45, 2006
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1BJV
 | | BETA-TRYPSIN COMPLEXED WITH APPU | | Descriptor: | 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Presnell, S, Patil, G, Mura, C, Jude, K, Conley, J, Kam, C, Bertrand, J, Powers, J, Williams, L. | | Deposit date: | 1998-06-29 | | Release date: | 1998-12-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Oxyanion-mediated inhibition of serine proteases.
Biochemistry, 37, 1998
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1BJU
 | | BETA-TRYPSIN COMPLEXED WITH ACPU | | Descriptor: | 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Presnell, S, Patil, G, Mura, C, Jude, K, Conley, J, Kam, C, Bertrand, J, Powers, J, Williams, L. | | Deposit date: | 1998-06-29 | | Release date: | 1998-12-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Oxyanion-mediated inhibition of serine proteases.
Biochemistry, 37, 1998
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1MAX
 | | BETA-TRYPSIN PHOSPHONATE INHIBITED | | Descriptor: | BETA-TRYPSIN, CALCIUM ION, [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE | | Authors: | Bertrand, J, Oleksyszyn, J, Kam, C, Boduszek, B, Presnell, S, Plaskon, R, Suddath, F, Powers, J, Williams, L. | | Deposit date: | 1996-02-06 | | Release date: | 1996-10-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of trypsin and thrombin by amino(4-amidinophenyl)methanephosphonate diphenyl ester derivatives: X-ray structures and molecular models.
Biochemistry, 35, 1996
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1SBT
 | | ATOMIC COORDINATES FOR SUBTILISIN BPN (OR NOVO) | | Descriptor: | SUBTILISIN BPN' | | Authors: | Alden, R.A, Birktoft, J.J, Kraut, J, Robertus, J.D, Wright, C.S. | | Deposit date: | 1972-08-11 | | Release date: | 1977-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Atomic coordinates for subtilisin BPN' (or Novo).
Biochem.Biophys.Res.Commun., 45, 1971
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