8B53
 
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8B49
 | | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT (m-toluoylcarbonyl group) OF A 5-AZAINDOLE INHIBITOR | | Descriptor: | 1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | | Authors: | Ferraroni, M, Giovannoni, P, Gerace, A. | | Deposit date: | 2022-09-20 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones
J.Mol.Struct., 1274, 2023
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8B04
 | | STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR | | Descriptor: | 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | | Authors: | Ferraroni, M, Giovannoni, P, Masini, V. | | Deposit date: | 2022-09-07 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones
J.Mol.Struct., 1274, 2023
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8BO7
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO4
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 | | Descriptor: | 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO3
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | | Descriptor: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.841 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO5
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | | Descriptor: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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8BO6
 | | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | | Descriptor: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | | Authors: | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | | Deposit date: | 2022-11-14 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders.
J.Med.Chem., 66, 2023
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7JWX
 | | Crystal Structure of Trypsin Bound O-methyl Benzamidine | | Descriptor: | 4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Packianathan, C, Laganowsky, A. | | Deposit date: | 2020-08-26 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Small molecule peptidomimetic trypsin inhibitors: validation of an EKO binding mode, but with a twist.
Org.Biomol.Chem., 20, 2022
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7KU0
 | | Data clustering and dynamics of chymotrypsinogen cluster 138 (yellow) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KU3
 | | Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KU1
 | | Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KTZ
 | | Data clustering and dynamics of chymotrypsinogen cluster 131 (purple) structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KTY
 | | Data clustering and dynamics of chymotrypsinogen average structure | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Shi, W, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7KU2
 | | Data clustering and dynamics of chymotrypsinogen clulster 140 (structure) | | Descriptor: | Chymotrypsinogen A, SULFATE ION | | Authors: | Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Sweet, R.M, Soares, A.S, Bernstein, H.J. | | Deposit date: | 2020-11-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.185 Å) | | Cite: | A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
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7LPR
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7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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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: | 2023-08-02 | | 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: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Oxyanion-mediated inhibition of serine proteases.
Biochemistry, 37, 1998
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1CGH
 | | Human cathepsin G | | Descriptor: | CATHEPSIN G, N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide | | Authors: | Hof, P, Bode, W. | | Deposit date: | 1996-06-26 | | Release date: | 1997-07-07 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The 1.8 A crystal structure of human cathepsin G in complex with Suc-Val-Pro-PheP-(OPh)2: a Janus-faced proteinase with two opposite specificities.
EMBO J., 15, 1996
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1CE5
 | | BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZAMIDINE | | Descriptor: | BENZAMIDINE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Ota, N, Stroupe, C, Ferreira-Da-Silva, J.M.S, Shah, S.S, Mares-Guia, M, Brunger, A.T. | | Deposit date: | 1999-03-16 | | Release date: | 1999-03-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: relative free energy of binding of trypsin to benzamidine and benzylamine.
Proteins, 37, 1999
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1CHG
 | | CHYMOTRYPSINOGEN,2.5 ANGSTROMS CRYSTAL STRUCTURE, COMPARISON WITH ALPHA-CHYMOTRYPSIN,AND IMPLICATIONS FOR ZYMOGEN ACTIVATION | | Descriptor: | CHYMOTRYPSINOGEN A | | Authors: | Freer, S.T, Kraut, J, Robertus, J.D, Wright, H.T, Xuong, N.H. | | Deposit date: | 1975-03-01 | | Release date: | 1976-11-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chymotrypsinogen: 2.5-angstrom crystal structure, comparison with alpha-chymotrypsin, and implications for zymogen activation.
Biochemistry, 9, 1970
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1DFP
 | | FACTOR D INHIBITED BY DIISOPROPYL FLUOROPHOSPHATE | | Descriptor: | DIISOPROPYL PHOSPHONATE, FACTOR D | | Authors: | Cole, L.B, Chu, N, Kilpatrick, J.M, Volanakis, J.E, Narayana, S.V.L, Babu, Y.S. | | Deposit date: | 1997-02-18 | | Release date: | 1998-02-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of diisopropyl fluorophosphate-inhibited factor D.
Acta Crystallogr.,Sect.D, 53, 1997
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1DSU
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1DDJ
 | | CRYSTAL STRUCTURE OF HUMAN PLASMINOGEN CATALYTIC DOMAIN | | Descriptor: | PLASMINOGEN | | Authors: | Wang, X, Terzyan, S, Tang, J, Loy, J, Lin, X, Zhang, X. | | Deposit date: | 1999-11-10 | | Release date: | 2000-02-18 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human plasminogen catalytic domain undergoes an unusual conformational change upon activation.
J.Mol.Biol., 295, 2000
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