5R4D
 
 | | Crystal Structure of gamma-Chymotrypsin at pH 9, cryo temperature | | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | Deposit date: | 2020-02-18 | | Release date: | 2021-09-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R4B
 | | Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, cryo temperature | | Descriptor: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | Deposit date: | 2020-02-18 | | Release date: | 2021-09-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R47
 | | Crystal Structure of deuterated gamma-Chymotrypsin at pH 5.6, cryo temperature | | Descriptor: | IODIDE ION, MALONIC ACID, gamma-chymotrypsin, ... | | Authors: | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | Deposit date: | 2020-02-18 | | Release date: | 2021-09-01 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5SGA
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5T3H
 | | bovine trypsin soaked with selenourea for 5 min | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Luo, Z, Dauter, Z. | | Deposit date: | 2016-08-25 | | Release date: | 2016-11-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Selenourea: a convenient phasing vehicle for macromolecular X-ray crystal structures.
Sci Rep, 6, 2016
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5TCC
 | | Complement Factor D inhibited with JH4 | | Descriptor: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D | | Authors: | Stuckey, J.A. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
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5TJX
 | | 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
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5TCA
 | | Complement Factor D inhibited with JH3 | | Descriptor: | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D | | Authors: | Stuckey, J.A. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors.
ACS Med Chem Lett, 7, 2016
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5TKT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKS
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-07 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TP0
 | | Human mesotrypsin in complex with diminazene | | Descriptor: | BERENIL, CALCIUM ION, SULFATE ION, ... | | Authors: | Kayode, O, Soares, A, Radisky, E.S. | | Deposit date: | 2016-10-19 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small molecule inhibitors of mesotrypsin from a structure-based docking screen.
PLoS ONE, 12, 2017
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5UGG
 | | Protease Inhibitor | | Descriptor: | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide, Plasminogen | | Authors: | Law, R.H.P, Wu, G, Whisstock, J.C. | | Deposit date: | 2017-01-08 | | Release date: | 2017-05-31 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Blood Adv, 1, 2017
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5UGD
 | | Protease Inhibitor | | Descriptor: | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide, Plasminogen | | Authors: | Law, R.H.P, Wu, G, Whisstock, J.C. | | Deposit date: | 2017-01-08 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Blood Adv, 1, 2017
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4M7G
 | | Streptomyces Erythraeus Trypsin | | Descriptor: | Trypsin-like protease | | Authors: | Blankenship, E, Vukoti, K, Miyagi, M, Lodowski, D.T. | | Deposit date: | 2013-08-12 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.81 Å) | | Cite: | Conformational flexibility in the catalytic triad revealed by the high-resolution crystal structure of Streptomyces erythraeus trypsin in an unliganded state.
Acta Crystallogr.,Sect.D, 70, 2014
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4MNV
 | | Crystal structure of bicyclic peptide UK729 bound as an acyl-enzyme intermediate to urokinase-type plasminogen activator (uPA) | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, ACETATE ION, GLYCEROL, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MPU
 | | Human beta-tryptase co-crystal structure with (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide | | Descriptor: | (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R.K. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
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4MNW
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK749 | | Descriptor: | 1,3,5-tris(bromomethyl)benzene, ACETATE ION, GLYCEROL, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MVN
 | | Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor | | Descriptor: | Serine protease splA, [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid | | Authors: | Zdzalik, M, Burchacka, E, Niemczyk, J.S, Pustelny, K, Popowicz, G.M, Wladyka, B, Dubin, A, Potempa, J, Sienczyk, M, Dubin, G, Oleksyszyn, J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-01-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development and binding characteristics of phosphonate inhibitors of SplA protease from Staphylococcus aureus.
Protein Sci., 23, 2014
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4NA8
 | | Factor XIa in complex with the inhibitor 5-aminocarbonyl-2-[3-[(2s,4r)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1h-quinolin-2-yl]phenyl]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid, Coagulation factor XI, ... | | Authors: | Wei, A. | | Deposit date: | 2013-10-21 | | Release date: | 2014-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
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4MNY
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK903 | | Descriptor: | ACETATE ION, GLYCEROL, N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide), ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NA7
 | | Factor XIA in complex with the inhibitor 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid | | Descriptor: | 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutanoyl)amino]biphenyl-2-carboxylic acid, Coagulation factor XI, SULFATE ION | | Authors: | Wei, A. | | Deposit date: | 2013-10-21 | | Release date: | 2014-02-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Tetrahydroquinoline Derivatives as Potent and Selective Factor XIa Inhibitors.
J.Med.Chem., 57, 2014
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4MPV
 | | Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide | | Descriptor: | (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (2.305 Å) | | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
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4MNX
 | | Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK811 | | Descriptor: | 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one, GLYCEROL, SULFATE ION, ... | | Authors: | Chen, S, Pojer, F, Heinis, C. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Peptide ligands stabilized by small molecules.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4MPX
 | | Human beta-tryptase co-crystal structure with [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, SULFATE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Target-directed self-assembly of homodimeric drugs
To be Published
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