2WBA
 
 | | Properties of Trypanothione Reductase From T. brucei | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Jones, D, Ariza, A, Chow, W.H.A, Oza, S.L, Fairlamb, A.H. | | Deposit date: | 2009-02-24 | | Release date: | 2009-11-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Comparative Structural, Kinetic and Inhibitor Studies of Trypanosoma Brucei Trypanothione Reductase with T. Cruzi.
Mol.Biochem.Parasitol., 169, 2010
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1CCG
 | | CONSTRUCTION OF A BIS-AQUO HEME ENZYME AND REPLACEMENT WITH EXOGENOUS LIGAND | | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mcree, D.E, Jensen, G.M, Fitzgerald, M.M, Siegel, H.A, Goodin, D.B. | | Deposit date: | 1994-05-04 | | Release date: | 1994-07-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Construction of a bisaquo heme enzyme and binding by exogenous ligands.
Proc.Natl.Acad.Sci.USA, 91, 1994
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1CCE
 | | CONSTRUCTION OF A BIS-AQUO HEME ENZYME AND REPLACEMENT WITH EXOGENOUS LIGAND | | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mcree, D.E, Jensen, G.M, Fitzgerald, M.M, Siegel, H.A, Goodin, D.B. | | Deposit date: | 1994-05-04 | | Release date: | 1994-07-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Construction of a bisaquo heme enzyme and binding by exogenous ligands.
Proc.Natl.Acad.Sci.USA, 91, 1994
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1CC6
 | | PHE161 AND ARG166 VARIANTS OF P-HYDROXYBENZOATE HYDROXYLASE. IMPLICATIONS FOR NADPH RECOGNITION AND STRUCTURAL STABILITY. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | | Authors: | Eppink, M.H.M, Bunthof, C, Schreuder, H.A, Van Berkel, W.J.H. | | Deposit date: | 1999-03-04 | | Release date: | 1999-03-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Phe161 and Arg166 variants of p-hydroxybenzoate hydroxylase. Implications for NADPH recognition and structural stability.
Febs Lett., 443, 1999
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1LPK
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 125. | | Descriptor: | 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER, Blood coagulation factor Xa, CALCIUM ION | | Authors: | Schreuder, H.A, Loenze, P, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-08 | | Release date: | 2003-05-08 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
J.Med.Chem., 45, 2002
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2VH6
 | | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with biaryl P4 motifs | | Descriptor: | 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesulfonamide, ACTIVATED FACTOR XA HEAVY CHAIN, ACTIVATED FACTOR XA LIGHT CHAIN | | Authors: | Young, R.J, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chan, C, Charbaut, M, Chung, C.W, Convery, M.A, Kelly, H.A, King, N.P, Kleanthous, S, Mason, A.M, Pateman, A.J, Patikis, A.N, Pinto, I.L, Pollard, D.R, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Weston, H.E. | | Deposit date: | 2007-11-19 | | Release date: | 2008-12-16 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Biaryl P4 Motifs.
Bioorg.Med.Chem.Lett., 18, 2008
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2NV7
 | | Crystal Structure of Estrogen Receptor Beta Complexed with WAY-555 | | Descriptor: | 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME, Estrogen receptor beta, Nuclear receptor coactivator 1 | | Authors: | Mewshaw, R.E, Bowen, M.S, Harris, H.A, Xu, Z.B, Manas, E.S, Cohn, S.T, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2006-11-10 | | Release date: | 2007-08-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | ERbeta ligands. Part 5: synthesis and structure-activity relationships of a series of 4'-hydroxyphenyl-aryl-carbaldehyde oxime derivatives.
Bioorg.Med.Chem.Lett., 17, 2007
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2VA5
 | | X-ray crystal structure of beta secretase complexed with compound 8c | | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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1KG1
 | | NMR structure of the NIP1 elicitor protein from Rhynchosporium secalis | | Descriptor: | Necrosis Inducing Protein 1 | | Authors: | Van't Slot, K.A, Van den Burg, H.A, Kloks, C.P, Hilbers, C.W, Knogge, W, Papavoine, C.H. | | Deposit date: | 2001-11-26 | | Release date: | 2003-11-11 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of the Plant Disease Resistance-triggering Protein NIP1 from the Fungus Rhynchosporium secalis Shows a Novel beta-Sheet Fold.
J.Biol.Chem., 278, 2003
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1A5P
 | | C[40,95]A VARIANT OF BOVINE PANCREATIC RIBONUCLEASE A | | Descriptor: | RIBONUCLEASE A, SULFATE ION | | Authors: | Pearson, M.A, Karplus, P.A, Dodge, R.W, Laity, J.H, Scheraga, H.A. | | Deposit date: | 1998-02-17 | | Release date: | 1998-05-27 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structures of two mutants that have implications for the folding of bovine pancreatic ribonuclease A.
Protein Sci., 7, 1998
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2VA6
 | | X-ray crystal structure of beta secretase complexed with compound 24 | | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | | Deposit date: | 2007-08-30 | | Release date: | 2007-11-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
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2UWL
 | | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa | | Descriptor: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE, COAGULATION FACTOR X | | Authors: | Young, R.J, Brown, D, Burns-Kurtis, C.L, Chan, C, Convery, M.A, Hubbard, J.A, Kelly, H.A, Pateman, A.J, Patikis, A, Senger, S, Shah, G.P, Toomey, J.R, Watson, N.S, Zhou, P. | | Deposit date: | 2007-03-22 | | Release date: | 2007-04-24 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa.
Bioorg.Med.Chem.Lett., 17, 2007
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2VCX
 | | Complex structure of prostaglandin D2 synthase at 2.1A. | | Descriptor: | GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE, MAGNESIUM ION, ... | | Authors: | Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K. | | Deposit date: | 2007-09-27 | | Release date: | 2008-04-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
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1ATO
 | | THE STRUCTURE OF THE ISOLATED, CENTRAL HAIRPIN OF THE HDV ANTIGENOMIC RIBOZYME, NMR, 10 STRUCTURES | | Descriptor: | RNA (5'-R(*GP*GP*CP*AP*CP*CP*UP*CP*CP*UP*CP*GP*CP*GP*GP*UP*GP*CP*C)-3') | | Authors: | Kolk, M.H, Heus, H.A, Hilbers, C.W. | | Deposit date: | 1997-08-14 | | Release date: | 1997-11-12 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The structure of the isolated, central hairpin of the HDV antigenomic ribozyme: novel structural features and similarity of the loop in the ribozyme and free in solution.
EMBO J., 16, 1997
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2O3Z
 | | X-ray crystal structure of LpxC complexed with 3-heptyloxybenzoate | | Descriptor: | 3-(heptyloxy)benzoic acid, CHLORIDE ION, SULFATE ION, ... | | Authors: | Gennadios, H.A, Whittington, D.A, Christianson, D.W. | | Deposit date: | 2006-12-02 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC.
Bioorg.Med.Chem., 15, 2007
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1B0E
 | | CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146 | | Descriptor: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, CALCIUM ION, PROTEIN (ELASTASE) | | Authors: | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | | Deposit date: | 1998-11-09 | | Release date: | 1998-11-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones.
J.Med.Chem., 41, 1998
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2PZG
 | | Minimal human CFTR first nucleotide binding domain as a monomer | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, GLYCEROL, ... | | Authors: | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | Deposit date: | 2007-05-18 | | Release date: | 2007-10-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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1CJ2
 | | MUTANT GLN34ARG OF PARA-HYDROXYBENZOATE HYDROXYLASE | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE) | | Authors: | Eppink, M.H.M, Overkamp, K.M, Schreuder, H.A, Van Berkel, W.J.H. | | Deposit date: | 1999-04-21 | | Release date: | 1999-04-30 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Switch of coenzyme specificity of p-hydroxybenzoate hydroxylase.
J.Mol.Biol., 292, 1999
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1LPG
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 79. | | Descriptor: | Blood coagulation factor Xa, CALCIUM ION, [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM | | Authors: | Schreuder, H.A, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-08 | | Release date: | 2003-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
J.Med.Chem., 45, 2002
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1LPZ
 | | CRYSTAL STRUCTURE OF FXA IN COMPLEX WITH 41. | | Descriptor: | 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide, Blood coagulation factor Xa, CALCIUM ION | | Authors: | Schreuder, H.A, Brachvogel, V, Liesum, A. | | Deposit date: | 2002-05-08 | | Release date: | 2003-05-08 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa
J.Biol.Chem., 45, 2002
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1LQE
 | | CRYSTAL STRUCTURE OF TRYPSIN IN COMPLEX WITH 79. | | Descriptor: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | | Authors: | Schreuder, H.A, Liesum, A. | | Deposit date: | 2002-05-10 | | Release date: | 2003-05-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and quantitative structure-activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides
as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
J.Med.Chem., 45, 2002
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2PO5
 | | Crystal structure of human ferrochelatase mutant with His 263 replaced by Cys | | Descriptor: | CHOLIC ACID, FE2/S2 (INORGANIC) CLUSTER, Ferrochelatase, ... | | Authors: | Dailey, H.A, Wu, C.-K, Horanyi, P, Medlock, A.E, Najahi-Missaoui, A.E.W, Burden, A, Dailey, T.A, Rose, J.P. | | Deposit date: | 2007-04-25 | | Release date: | 2007-10-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Altered orientation of active site residues in variants of human ferrochelatase. Evidence for a hydrogen bond network involved in catalysis
Biochemistry, 46, 2007
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2PO7
 | | Crystal structure of human ferrochelatase mutant with His 341 replaced by Cys | | Descriptor: | CHOLIC ACID, FE2/S2 (INORGANIC) CLUSTER, Ferrochelatase, ... | | Authors: | Dailey, H.A, Wu, C.-K, Horanyi, P, Medlock, A.E, Najahi-Missaoui, W, Burden, A, Dailey, T.A, Rose, J.P. | | Deposit date: | 2007-04-25 | | Release date: | 2007-10-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Altered orientation of active site residues in variants of human ferrochelatase. Evidence for a hydrogen bond network involved in catalysis.
Biochemistry, 46, 2007
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1BCI
 | | C2 DOMAIN OF CYTOSOLIC PHOSPHOLIPASE A2, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | CALCIUM ION, CYTOSOLIC PHOSPHOLIPASE A2 | | Authors: | Xu, G.Y, Mcdonagh, T, Yu, H.A, Nalefski, E.A, Clark, J.D, Cumming, D.A. | | Deposit date: | 1998-04-30 | | Release date: | 1998-11-25 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure and membrane interactions of the C2 domain of cytosolic phospholipase A2.
J.Mol.Biol., 280, 1998
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2VCW
 | | Complex structure of prostaglandin D2 synthase at 1.95A. | | Descriptor: | 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, GLUTATHIONE, GLUTATHIONE-REQUIRING PROSTAGLANDIN D SYNTHASE | | Authors: | Hohwy, M, Spadola, L, Lundquist, B, von Wachenfeldt, K, Persdotter, S, Hawtin, P, Dahmen, J, Groth-Clausen, I, Folmer, R.H.A, Edman, K. | | Deposit date: | 2007-09-27 | | Release date: | 2008-04-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
J.Med.Chem., 51, 2008
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