1NY2
| Human alpha thrombin inhibited by RPPGF and hirugen | Descriptor: | Hirugen, Inhibitor peptide RPPGF, thrombin Heavy chain, ... | Authors: | Krishnan, R, Tulinsky, A, Schmaier, A.H, Hasan, A.A, Warnock, M, Srikanth, S, Mahdi, F. | Deposit date: | 2003-02-11 | Release date: | 2003-03-04 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mechanisms of Arg-Pro-Pro-Gly-Phe inhibition of thrombin. Am.J.Physiol.Heart Circ.Physiol., 285, 2003
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1BA8
| THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUGEN, THROMBIN, ... | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-04-23 | Release date: | 1999-04-27 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes. Biochemistry, 37, 1998
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1YYY
| Trypsin inhibitors with rigid tripeptidyl aldehydes | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, CALCIUM ION, TRYPSIN | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-06-03 | Release date: | 1999-06-08 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes. Biochemistry, 37, 1998
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1ZZZ
| Trypsin inhibitors with rigid tripeptidyl aldehydes | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, CALCIUM ION, TRYPSIN | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-06-02 | Release date: | 1999-06-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes. Biochemistry, 37, 1998
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1D9I
| STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1 | Descriptor: | (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R, Tulinsky, A. | Deposit date: | 1999-10-27 | Release date: | 2000-10-30 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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7N7X
| Crystal structure of BCX7353(ORLADEYO) in complex with human plasma kallikrein serine protease domain at 2.1 angstrom resolution | Descriptor: | Orladeyo, PHOSPHATE ION, Plasma kallikrein light chain | Authors: | Krishnan, R, Yarlagadda, B.S, Kotian, P, Polach, K.J, Zhang, W. | Deposit date: | 2021-06-11 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.097 Å) | Cite: | Berotralstat (BCX7353): Structure-Guided Design of a Potent, Selective, and Oral Plasma Kallikrein Inhibitor to Prevent Attacks of Hereditary Angioedema (HAE). J.Med.Chem., 64, 2021
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1C4Y
| SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS | Descriptor: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE, HIRUGEN, THROMBIN:LONG CHAIN, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-10-05 | Release date: | 2000-10-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1C4V
| SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | Descriptor: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-09-25 | Release date: | 2000-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1C4U
| SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES. | Descriptor: | 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE, PROTEIN (HIRUGEN), SODIUM ION, ... | Authors: | Krishnan, R, Mochalkin, I, Arni, R.K, Tulinsky, A. | Deposit date: | 1999-09-25 | Release date: | 2000-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of thrombin complexed with selective non-electrophilic inhibitors having cyclohexyl moieties at P1. Acta Crystallogr.,Sect.D, 56, 2000
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1BB0
| THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-04-28 | Release date: | 1999-04-27 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes. Biochemistry, 37, 1998
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1DM4
| SER195ALA MUTANT OF HUMAN THROMBIN COMPLEXED WITH FIBRINOPEPTIDE A (7-16) | Descriptor: | PROTEIN (ALPHA THROMBIN:LIGHT CHAIN), PROTEIN (FIBRINOPEPTIDE), PROTEIN (MUTANT ALPHA THROMBIN:HEAVY CHAIN) | Authors: | Krishnan, R, Sadler, E.J, Tulinsky, A. | Deposit date: | 1999-12-13 | Release date: | 2000-01-19 | Last modified: | 2018-03-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of the Ser195Ala mutant of human alpha--thrombin complexed with fibrinopeptide A(7--16): evidence for residual catalytic activity. Acta Crystallogr.,Sect.D, 56, 2000
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1CA8
| Thrombin inhibitors with rigid tripeptidyl aldehydes | Descriptor: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, HIRUGEN, SODIUM ION, ... | Authors: | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | Deposit date: | 1998-04-27 | Release date: | 1999-04-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes Biochemistry, 37, 1998
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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: | 2024-06-05 | 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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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: | 2024-06-05 | 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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4DRO
| EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | Deposit date: | 2012-02-17 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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4DRK
| EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | Deposit date: | 2012-02-17 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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4DRM
| EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | Deposit date: | 2012-02-17 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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4DRQ
| Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-1-((S)-1-(3,5-dichlorophenylsulfonyl)piperidine-2-carbonyloxy)-3-(3,4-dimethoxy -phenyl)propyl)phenoxy)acetic acid | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | Authors: | Gopalakrishnan, R, Kozany, C, Wang, Y, Hoogeland, B, Bracher, A, Hausch, F, Schneider, S. | Deposit date: | 2012-02-17 | Release date: | 2012-04-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Exploration of Pipecolate Sulfonamides as Binders of the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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4DRN
| EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | Deposit date: | 2012-02-17 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.069 Å) | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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4DRP
| Evaluation of Synthetic FK506 Analogs as Ligands for the FK506-Binding Proteins 51 and 52: Complex of FKBP51 with 2-(3-((R)-3-(3,4-dimethoxyphenyl)-1-((S)-1-(2-((1R,2S)-2-ethyl-1-hydroxy-cyclohexyl)-2-oxoacetyl)piperidine-2-carbonyloxy)propyl)phenoxy)acetic acid from cocrystallization | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | Deposit date: | 2012-02-17 | Release date: | 2012-05-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52. J.Med.Chem., 55, 2012
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1B5L
| OVINE INTERFERON TAU | Descriptor: | INTERFERON TAU, SULFATE ION | Authors: | Radhakrishnan, R, Walter, L.J, Subramaniam, P.S, Johnson, H.J, Walter, M.R. | Deposit date: | 1999-01-07 | Release date: | 1999-05-18 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of ovine interferon-tau at 2.1 A resolution. J.Mol.Biol., 286, 1999
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1A4W
| CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUGEN, ... | Authors: | Matthews, J.H, Krishnan, R, Costanzo, M.J, Maryanoff, B.E, Tulinsky, A. | Deposit date: | 1998-02-06 | Release date: | 1998-04-29 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site. Biophys.J., 71, 1996
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1TBZ
| HUMAN THROMBIN WITH ACTIVE SITE N-METHYL-D PHENYLALANYL-N-[5-(AMINOIMINOMETHYL)AMINO]-1-{{BENZOTHIAZOLYL)CARBONYL] BUTYL]-L-PROLINAMIDE TRIFLUROACETATE AND EXOSITE-HIRUGEN | Descriptor: | ALPHA-THROMBIN, D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide, HIRUGEN, ... | Authors: | Matthews, J.H, Krishnan, R, Costanzo, M.J, Maryanoff, B.E, Tulinsky, A. | Deposit date: | 1998-02-05 | Release date: | 1998-05-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site. Biophys.J., 71, 1996
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1DIT
| COMPLEX OF A DIVALENT INHIBITOR WITH THROMBIN | Descriptor: | ALPHA-THROMBIN, PEPTIDE INHIBITOR CVS995 | Authors: | Tulinsky, A, Krishnan, R. | Deposit date: | 1995-07-20 | Release date: | 1996-06-10 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, structure, and structure-activity relationships of divalent thrombin inhibitors containing an alpha-keto-amide transition-state mimetic. Protein Sci., 5, 1996
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4TSS
| TOXIC SHOCK SYNDROME TOXIN-1: TETRAGONAL P4(1)2(1)2 CRYSTAL FORM | Descriptor: | TOXIC SHOCK SYNDROME TOXIN-1, ZINC ION | Authors: | Prasad, G.S, Radhakrishnan, R, Mitchell, D.T, Earhart, C.A, Dinges, M.M, Cook, W.J, Schlivert, P.M, Ohlendorf, D.H. | Deposit date: | 1996-12-11 | Release date: | 1997-12-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Refined structures of three crystal forms of toxic shock syndrome toxin-1 and of a tetramutant with reduced activity. Protein Sci., 6, 1997
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