3Q00
 
 | | Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor | | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-12-15 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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7XRD
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4K1S
 | | Gly-Ser-SplB protease from Staphylococcus aureus at 1.96 A resolution | | Descriptor: | Serine protease SplB | | Authors: | Zdzalik, M, Pustelny, K, Stec-Niemczyk, J, Cichon, P, Czarna, A, Popowicz, G, Drag, M, Wladyka, B, Potempa, J, Dubin, A, Dubin, G. | | Deposit date: | 2013-04-05 | | Release date: | 2014-04-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Staphylococcal SplB Serine Protease Utilizes a Novel Molecular Mechanism of Activation.
J.Biol.Chem., 289, 2014
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3PT7
 | | Structure of HbII-III-Oxy from Lucina pectinata at pH 5.0 | | Descriptor: | GLYCEROL, Hemoglobin II, Hemoglobin III, ... | | Authors: | Gavira, J.A, Ruiz-Martinez, C.R, Nieves-Marrero, C.A, Estremera-Andujar, R.A, Lopez-Garriga, J, Garcia-Ruiz, J.M. | | Deposit date: | 2010-12-02 | | Release date: | 2011-12-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | New Crystallographic Structure of HbII-III-Oxy and CN forms from Lucina pectinata.
To be Published
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4JYT
 | | Crystal Structure of Matriptase in complex with Inhibitor | | Descriptor: | 4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide, Suppressor of tumorigenicity 14 protein | | Authors: | Subramanya, H.S, Ravi, B.C, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S. | | Deposit date: | 2013-04-01 | | Release date: | 2014-03-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
ACS MED.CHEM.LETT., 4, 2013
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1GE0
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4JZ1
 | | Crystal Structure of Matriptase in complex with Inhibitor | | Descriptor: | 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide, Suppressor of tumorigenicity 14 protein | | Authors: | Subramanya, H.S, Ravi, B.C, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S. | | Deposit date: | 2013-04-02 | | Release date: | 2014-02-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
ACS MED.CHEM.LETT., 4, 2013
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4BQD
 | | KD1 of human TFPI in complex with a synthetic peptide | | Descriptor: | GLYCEROL, PEPTIDE, TISSUE FACTOR PATHWAY INHIBITOR (LIPOPROTEIN-ASSOCIATED COAGULATION INHIBITOR) VARIANT | | Authors: | Griessner, A, Brandstetter, H. | | Deposit date: | 2013-05-30 | | Release date: | 2013-12-04 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Small Peptides Blocking Inhibition of Factor Xa and Tissue Factor-Factor Viia by Tissue Factor Pathway Inhibitor (Tfpi)
J.Biol.Chem., 289, 2014
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4JZ4
 | | Crystal structure of chicken c-Src-SH3 domain: monomeric form | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Camara-Artigas, A. | | Deposit date: | 2013-04-02 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Electrostatic Effects in the Folding of the SH3 Domain of the c-Src Tyrosine Kinase: pH-Dependence in 3D-Domain Swapping and Amyloid Formation.
Plos One, 9, 2014
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4JZI
 | | Crystal Structure of Matriptase in complex with Inhibitor". | | Descriptor: | N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide, Suppressor of tumorigenicity 14 protein | | Authors: | Subramanya, H.S, Chandra, R.B, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S. | | Deposit date: | 2013-04-03 | | Release date: | 2014-02-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
ACS MED.CHEM.LETT., 4, 2013
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1GF3
 | | BURIED POLAR MUTANT HUMAN LYSOZYME | | Descriptor: | LYSOZYME, SODIUM ION | | Authors: | Takano, K, Yamagata, Y, Yutani, K. | | Deposit date: | 2000-11-30 | | Release date: | 2001-04-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Contribution of polar groups in the interior of a protein to the conformational stability.
Biochemistry, 40, 2001
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4EQ0
 | | Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate p2-NC | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | | Authors: | Schiffer, C.A, Mittal, S. | | Deposit date: | 2012-04-17 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease.
Protein Sci., 21, 2012
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4JZ3
 | | Crystal structure of the chicken c-Src-SH3 domain intertwined dimer | | Descriptor: | DI(HYDROXYETHYL)ETHER, Proto-oncogene tyrosine-protein kinase Src, TRIETHYLENE GLYCOL | | Authors: | Camara-Artigas, A. | | Deposit date: | 2013-04-02 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.852 Å) | | Cite: | Electrostatic Effects in the Folding of the SH3 Domain of the c-Src Tyrosine Kinase: pH-Dependence in 3D-Domain Swapping and Amyloid Formation.
Plos One, 9, 2014
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4K1E
 | | Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein-4, LITHIUM ION, ... | | Authors: | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | Deposit date: | 2013-04-04 | | Release date: | 2014-04-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
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4ELD
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2X80
 | | P450 BM3 F87A in complex with DMSO | | Descriptor: | BIFUNCTIONAL P-450/NADPH-P450 REDUCTASE, DIMETHYL SULFOXIDE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Kuper, J, Wong, T.S, Roccatano, D, Wilmanns, M, Schwaneberg, U. | | Deposit date: | 2010-03-05 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Role of Active-Site Phe87 in Modulating the Organic Co-Solvent Tolerance of Cytochrome P450 Bm3 Monooxygenase.
Acta Crystallogr.,Sect.F, 68, 2012
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2WS6
 | | Semi-synthetic analogue of human insulin NMeTyrB26-insulin in hexamer form | | Descriptor: | CHLORIDE ION, GLYCEROL, INSULIN A CHAIN, ... | | Authors: | Brzozowski, A.M, Jiracek, J, Zakova, L, Antolikova, E, Watson, C.J, Turkenburg, J.P, Dodson, G.G. | | Deposit date: | 2009-09-03 | | Release date: | 2010-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Implications for the Active Form of Human Insulin Based on the Structural Convergence of Highly Active Hormone Analogues.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4K12
 | | Structural Basis for Host Specificity of Factor H Binding by Streptococcus pneumoniae | | Descriptor: | Choline binding protein A, Complement factor H | | Authors: | Liu, A, Achila, D, Banerjee, R, Martinez-Hackert, E, Li, Y, Yan, H. | | Deposit date: | 2013-04-04 | | Release date: | 2014-04-09 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.079 Å) | | Cite: | Structural determinants of host specificity of complement Factor H recruitment by Streptococcus pneumoniae.
Biochem.J., 465, 2015
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4JYQ
 | | DHP-CO crystal structure | | Descriptor: | CARBON MONOXIDE, Dehaloperoxidase A, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Zhao, J, Srajer, V, Franzen, S. | | Deposit date: | 2013-03-31 | | Release date: | 2014-04-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Observation of protein valves for the control of the internal flow of small molecules using time-resolved X-ray crystallography
To be Published
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1GHZ
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-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 (1.39 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
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3PLB
 | | Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-11-15 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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1GI5
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-HYDROXY-5-METHOXY-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 (1.6 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
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2WUZ
 | | X-ray structure of CYP51 from Trypanosoma cruzi in complex with fluconazole in alternative conformation | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, LANOSTEROL 14-ALPHA-DEMETHYLASE, PUTATIVE, ... | | Authors: | Chen, C.-K, Leung, S.S.F, Guilbert, C, Jacobson, M, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2009-10-11 | | Release date: | 2009-10-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Plos Negl Trop Dis, 4, 2010
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3PLP
 | | Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor | | Descriptor: | 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Braeuer, U, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2010-11-15 | | Release date: | 2011-12-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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1GJD
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | CITRIC ACID, N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-05-03 | | Release date: | 2002-05-03 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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