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3MU0
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BU of 3mu0 by Molmil
Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region A of the crystal. Third step of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Mitschler, A, Cousido-Siah, A, Hazemann, I, Podjarny, A, Joachimiak, A.
Deposit date:2010-05-01
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.401 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
3MU5
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Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region B of the crystal. Third step of radiation damage
Descriptor: Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION
Authors:Petrova, T, Ginell, S, Mitschler, A, Cousido-Siah, A, Hazemann, I, Podjarny, A, Joachimiak, A.
Deposit date:2010-05-01
Release date:2010-05-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.404 Å)
Cite:X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
5TJX
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BU of 5tjx by Molmil
Structure of human plasma kallikrein
Descriptor: (8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one, PHOSPHATE ION, Plasma kallikrein
Authors:Partridge, J.R, Choy, R.M, Li, Z.
Deposit date:2016-10-05
Release date:2016-12-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.408 Å)
Cite:Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.
ACS Med Chem Lett, 8, 2017
2G8T
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BU of 2g8t by Molmil
Indole-amidine Complexes with Bovine Trypsin
Descriptor: 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE, CALCIUM ION, Cationic trypsin, ...
Authors:Kline, A.D, Briggs, S.L, Subramaniam, S.
Deposit date:2006-03-03
Release date:2006-09-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Ligand Epitoping By Proton NMR Chemical Shift Differences
To be published
1O2U
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BU of 1o2u by Molmil
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
Descriptor: 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE, BETA-TRYPSIN, CALCIUM ION
Authors:Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W.
Deposit date:2003-03-06
Release date:2003-09-02
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
J.Mol.Biol., 329, 2003
1O35
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BU of 1o35 by Molmil
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
Descriptor: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ...
Authors:Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W.
Deposit date:2003-03-06
Release date:2003-09-02
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
J.Mol.Biol., 329, 2003
4YZU
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BU of 4yzu by Molmil
Rapid development of two Factor IXa inhibitors from Hit to Lead
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Coagulation factor IX, ...
Authors:Hruza, A, Reichert, P.
Deposit date:2015-03-25
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Rapid development of two factor IXa inhibitors from hit to lead.
Bioorg.Med.Chem.Lett., 25, 2015
4Z0K
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BU of 4z0k by Molmil
Rapid development of two Factor IXa inhibitors from Hit to Lead
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Coagulation factor IX, ...
Authors:Hruza, A, Reichert, P.
Deposit date:2015-03-26
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Rapid development of two factor IXa inhibitors from hit to lead.
Bioorg.Med.Chem.Lett., 25, 2015
6T7P
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BU of 6t7p by Molmil
human plasmakallikrein protease domain in complex with active site directed inhibitor
Descriptor: (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ...
Authors:Renatus, M.
Deposit date:2019-10-22
Release date:2020-07-08
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.416 Å)
Cite:Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
1GVZ
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BU of 1gvz by Molmil
Prostate Specific Antigen (PSA) from stallion seminal plasma
Descriptor: ACETATE ION, GLYCEROL, KALLIKREIN-1E2
Authors:Carvalho, A.L, Sanz, L, Barettino, D, Romero, A, Calvete, J.J, Romao, M.J.
Deposit date:2002-02-28
Release date:2002-09-12
Last modified:2011-09-21
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Crystal Structure of a Prostate Kallikrein Isolated from Stallion Seminal Plasma: A Homologue of Human Psa
J.Mol.Biol., 322, 2002
6QIH
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BU of 6qih by Molmil
Pancreatic Bovine Trypsin with a boronic acid inhibitor
Descriptor: CALCIUM ION, Cationic trypsin, DI(HYDROXYETHYL)ETHER, ...
Authors:Santos-Silva, T, Correia, H.D.
Deposit date:2019-01-18
Release date:2020-02-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Pancreatic Bovine Trypsin with a boronic acid inhibitor
To Be Published
6U22
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BU of 6u22 by Molmil
Crystal structure of SFTI-triazole inhibitor in complex with beta-trypsin
Descriptor: 1-methyl-1H-1,2,3-triazole, CALCIUM ION, Cationic trypsin, ...
Authors:White, A.M, King, G.J, Durek, T, Craik, D.J.
Deposit date:2019-08-19
Release date:2020-07-01
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
5MNX
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BU of 5mnx by Molmil
Neutron structure of cationic trypsin in complex with 2-aminopyridine
Descriptor: 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin
Authors:Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G.
Deposit date:2016-12-13
Release date:2017-05-24
Last modified:2024-01-17
Method:NEUTRON DIFFRACTION (1.42 Å)
Cite:Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
6YMP
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BU of 6ymp by Molmil
Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, ...
Authors:Scanlan, W, Heine, A, Klebe, G, Abazi, N.
Deposit date:2020-04-09
Release date:2021-04-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Thrombin in complex with 3-((5-(tert-butyl)isoxazol-3-yl)methyl)oxetan-3-amine (j54)
To be published
4NCY
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BU of 4ncy by Molmil
In situ trypsin crystallized on a MiTeGen micromesh with imidazole ligand
Descriptor: 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ...
Authors:Yin, X, Scalia, A, Leroy, L, Cuttitta, C.M, Polizzo, G.M, Ericson, D.L, Roessler, C.G, Campos, O, Agarwal, R, Allaire, M, Orville, A.M, Jackimowicz, R, Ma, M.Y, Sweet, R.M, Soares, A.S.
Deposit date:2013-10-25
Release date:2014-04-09
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Hitting the target: fragment screening with acoustic in situ co-crystallization of proteins plus fragment libraries on pin-mounted data-collection micromeshes.
Acta Crystallogr.,Sect.D, 70, 2014
6YZC
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BU of 6yzc by Molmil
Trypsin inhibitor in complex with bovine trypsin
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ...
Authors:Badran, M.J, Heine, A, Klebe, G.
Deposit date:2020-05-06
Release date:2020-12-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Trypsin inhibitor in complex with bovine trypsin
To Be Published
1GI1
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BU of 1gi1 by Molmil
A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
Descriptor: 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, BETA-TRYPSIN, CALCIUM ION, ...
Authors:Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W.
Deposit date:2001-01-22
Release date:2002-01-22
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
1GI0
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BU of 1gi0 by Molmil
A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
Descriptor: 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, BETA-TRYPSIN, CALCIUM ION, ...
Authors:Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W.
Deposit date:2001-01-22
Release date:2002-01-22
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
4UFD
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BU of 4ufd by Molmil
Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine
Descriptor: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ...
Authors:Ruehmann, E, Heine, A, Klebe, G.
Deposit date:2015-03-16
Release date:2016-01-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.429 Å)
Cite:Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
3S69
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BU of 3s69 by Molmil
Crystal structure of saxthrombin
Descriptor: CALCIUM ION, Thrombin-like enzyme defibrase
Authors:Huang, K, Zhao, W, Teng, M, Niu, L.
Deposit date:2011-05-25
Release date:2012-05-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structure of saxthrombin, a thrombin-like enzyme from Gloydius saxatilis.
Acta Crystallogr.,Sect.F, 67, 2011
1C5Q
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BU of 1c5q by Molmil
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR
Descriptor: 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE, CALCIUM ION, CHLORIDE ION, ...
Authors:Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L.
Deposit date:1999-12-22
Release date:2000-12-22
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Chem.Biol., 7, 2000
1C5P
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BU of 1c5p by Molmil
STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR
Descriptor: BENZAMIDINE, CALCIUM ION, MAGNESIUM ION, ...
Authors:Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L.
Deposit date:1999-12-22
Release date:2000-12-22
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Chem.Biol., 7, 2000
4B2C
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BU of 4b2c by Molmil
Structure of the factor Xa-like trypsin variant triple-Ala (TPA) in complex with eglin C
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, CATIONIC TRYPSIN, ...
Authors:Menzel, A, Neumann, P, Stubbs, M.T.
Deposit date:2012-07-13
Release date:2012-08-01
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Thermodynamic signatures in macromolecular interactions involving conformational flexibility.
Biol.Chem., 395, 2014
1O3K
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BU of 1o3k by Molmil
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
Descriptor: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ...
Authors:Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W.
Deposit date:2003-03-06
Release date:2003-09-02
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.
J.Mol.Biol., 329, 2003
6D40
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BU of 6d40 by Molmil
Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma
Descriptor: Plasminogen, SULFATE ION, Trypsin inhibitor 1
Authors:Law, R.H.P, Wu, G.
Deposit date:2018-04-17
Release date:2019-01-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma.
J. Med. Chem., 62, 2019

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