5O4K
 
 | | Crystal structure of P450 CYP121 in complex with compound 6b. | | Descriptor: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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5OP9
 | | The crystal structure of P450 CYP121 in complex with lead compound 7e | | Descriptor: | 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-08-09 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.455 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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5OPA
 | | The crystal structure of P450 CYP121 in complex with lead compound 7b | | Descriptor: | 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole, DI(HYDROXYETHYL)ETHER, Mycocyclosin synthase, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-08-09 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.345 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
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1P7J
 | | Crystal structure of engrailed homeodomain mutant K52E | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Segmentation polarity homeobox protein engrailed | | Authors: | Stollar, E.J, Mayor, U, Lovell, S.C, Federici, L, Freund, S.M, Fersht, A.R, Luisi, B.F. | | Deposit date: | 2003-05-02 | | Release date: | 2003-10-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Engrailed Homeodomain Mutants: IMPLICATIONS FOR STABILITY AND DYNAMICS
J.Biol.Chem., 278, 2003
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1N83
 | | Crystal Structure of the complex between the Orphan Nuclear Hormone Receptor ROR(alpha)-LBD and Cholesterol | | Descriptor: | CHOLESTEROL, Nuclear receptor ROR-alpha | | Authors: | Kallen, J.A, Schlaeppi, J.M, Bitsch, F, Geisse, S, Geiser, M, Delhon, I, Fournier, B. | | Deposit date: | 2002-11-19 | | Release date: | 2002-12-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | X-ray Structure of hROR(alpha) LBD at 1.63A: Structural and Functional data that Cholesterol or a Cholesterol derivative is the natural ligand of ROR(alpha)
Structure, 10, 2002
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1PMO
 | | Crystal structure of Escherichia coli GadB (neutral pH) | | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Glutamate decarboxylase beta | | Authors: | Capitani, G, De Biase, D, Aurizi, C, Gut, H, Bossa, F, Grutter, M.G. | | Deposit date: | 2003-06-11 | | Release date: | 2004-02-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure and functional analysis of escherichia coli glutamate
decarboxylase
Embo J., 22, 2003
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1P7I
 | | CRYSTAL STRUCTURE OF ENGRAILED HOMEODOMAIN MUTANT K52A | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Segmentation polarity homeobox protein engrailed | | Authors: | Stollar, E.J, Mayor, U, Lovell, S.C, Federici, L, Freund, S.M, Fersht, A.R, Luisi, B.F. | | Deposit date: | 2003-05-02 | | Release date: | 2003-10-14 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Engrailed Homeodomain Mutants: IMPLICATIONS FOR STABILITY AND DYNAMICS
J.Biol.Chem., 278, 2003
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1N4G
 | | Structure of CYP121, a Mycobacterial P450, in Complex with Iodopyrazole | | Descriptor: | 4-IODOPYRAZOLE, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Leys, D, Mowat, C.G, McLean, K.J, Richmond, A, Chapman, S.K, Walkinshaw, M.D, Munro, A.W, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2002-10-31 | | Release date: | 2003-02-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Atomic structure of Mycobacterium tuberculosis CYP121 to 1.06 A reveals novel features of cytochrome P450.
J.Biol.Chem., 278, 2003
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1N40
 | | Atomic structure of CYP121, a mycobacterial P450 | | Descriptor: | Cytochrome P450 121, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Leys, D, Mowat, C.G, McLean, K.J, Richmond, A, Chapman, S.K, Walkinshaw, M.D, Munro, A.W, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2002-10-30 | | Release date: | 2003-02-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Atomic structure of Mycobacterium tuberculosis CYP121 to 1.06 A reveals novel features of cytochrome P450.
J.Biol.Chem., 278, 2003
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1MRQ
 | | Crystal structure of human 20alpha-HSD in ternary complex with NADP and 20alpha-hydroxy-progesterone | | Descriptor: | Aldo-keto reductase family 1 member C1, BETA-MERCAPTOETHANOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Couture, J.F, Legrand, P, Cantin, L, Luu-The, V, Labrie, F, Breton, R. | | Deposit date: | 2002-09-18 | | Release date: | 2003-09-30 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Human 20alpha-hydroxysteroid dehydrogenase: crystallographic and site-directed mutagenesis studies lead to the identification of an alternative binding site for C21-steroids.
J.Mol.Biol., 331, 2003
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1Q5M
 | | Binary complex of rabbit 20alpha-hydroxysteroid dehydrogenase with NADPH | | Descriptor: | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Prostaglandin-E2 9-reductase, SULFATE ION | | Authors: | Couture, J.F, Legrand, P, Cantin, L, Labrie, F, Luu-The, V, Breton, R. | | Deposit date: | 2003-08-08 | | Release date: | 2004-05-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Loop Relaxation, A Mechanism that Explains the Reduced Specificity of Rabbit 20alpha-Hydroxysteroid Dehydrogenase, A Member of the Aldo-Keto Reductase Superfamily.
J.Mol.Biol., 339, 2004
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1N9J
 | | Solution Structure of the 3D domain swapped dimer of Stefin A | | Descriptor: | Cystatin A | | Authors: | Staniforth, R.A, Giannini, S, Higgins, L.D, Conroy, M.J, Hounslow, A.M, Jerala, R, Craven, C.J, Waltho, J.P. | | Deposit date: | 2002-11-25 | | Release date: | 2003-02-25 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional domain swapping in the folded and molten-globule states of cystatins, an amyloid-forming structural superfamily
Embo J., 20, 2001
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1O07
 | | Crystal Structure of the complex between Q120L/Y150E mutant of AmpC and a beta-lactam inhibitor (MXG) | | Descriptor: | 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Beta-lactamase, POTASSIUM ION | | Authors: | Meroueh, S.O, Minasov, G, Lee, W, Shoichet, B.K, Mobashery, S. | | Deposit date: | 2003-02-20 | | Release date: | 2003-08-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Structural Aspects for Evolution of beta-Lactamases from Penicillin-Binding Proteins
J.Am.Chem.Soc., 125, 2003
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1Q6M
 | | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 3 | | Descriptor: | Protein-tyrosine phosphatase, non-receptor type 1, {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID) | | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | | Deposit date: | 2003-08-13 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Biochemistry, 42, 2003
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1Q6P
 | | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 6 | | Descriptor: | 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID, CHLORIDE ION, Protein-tyrosine phosphatase, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | | Deposit date: | 2003-08-13 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Biochemistry, 42, 2003
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1Q6J
 | | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 2 | | Descriptor: | Protein-tyrosine phosphatase, non-receptor type 1, [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID | | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | | Deposit date: | 2003-08-13 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Biochemistry, 42, 2003
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1Q6T
 | | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 11 | | Descriptor: | 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID, MAGNESIUM ION, Protein-tyrosine phosphatase, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | | Deposit date: | 2003-08-13 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Biochemistry, 42, 2003
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1Q13
 | | Crystal structure of rabbit 20alpha hyroxysteroid dehydrogenase in ternary complex with NADP and testosterone | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Prostaglandin-E2 9-reductase, SULFATE ION, ... | | Authors: | Couture, J.-F, Cantin, L, Legrand, P, Luu-The, V, Labrie, F, Breton, R. | | Deposit date: | 2003-07-18 | | Release date: | 2004-11-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Loop relaxation, a mechanism that explains the reduced specificity of rabbit 20alpha-hydroxysteroid dehydrogenase, a member of the aldo-keto reductase superfamily.
J. Mol. Biol., 339, 2004
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1PMM
 | | Crystal structure of Escherichia coli GadB (low pH) | | Descriptor: | ACETIC ACID, Glutamate decarboxylase beta, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Capitani, G, De Biase, D, Aurizi, C, Gut, H, Bossa, F, Grutter, M.G. | | Deposit date: | 2003-06-11 | | Release date: | 2004-02-17 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure and functional analysis of escherichia coli glutamate
decarboxylase
Embo J., 22, 2003
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1Q6S
 | | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 9 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID, CHLORIDE ION, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | | Deposit date: | 2003-08-13 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Biochemistry, 42, 2003
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1Q6N
 | | THE STRUCTURE OF PHOSPHOTYROSINE PHOSPHATASE 1B IN COMPLEX WITH COMPOUND 4 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Protein-tyrosine phosphatase, ... | | Authors: | Scapin, G, Patel, S.B, Becker, J.W, Wang, Q, Desponts, C, Waddleton, D, Skorey, K, Cromlish, W, Bayly, C, Therien, M, Gauthier, J.Y, Li, C.S, Lau, C.K, Ramachandran, C, Kennedy, B.P, Asante-Appiah, E. | | Deposit date: | 2003-08-13 | | Release date: | 2003-09-30 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Biochemistry, 42, 2003
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1SP6
 | | A DNA duplex containing a cholesterol adduct (alpha-anomer) | | Descriptor: | 5'-D(*CP*CP*AP*CP*(HOL)P*GP*GP*AP*AP*C)-3', 5'-D(GP*TP*TP*CP*CP*GP*GP*TP*GP*G)-3' | | Authors: | Gomez-Pinto, I, Cubero, E, Kalko, S.G, Monaco, V, van der Marel, G, van Boom, J.H, Orozco, M, Gonzalez, C. | | Deposit date: | 2004-03-16 | | Release date: | 2004-06-01 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Effect of bulky lesions on DNA: Solution structure of a DNA duplex containing a cholesterol adduct.
J.Biol.Chem., 279, 2004
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1U01
 | | High resolution NMR structure of 5-d(GCGT*GCG)-3/5-d(CGCACGC)-3 (T*represents a cyclohexenyl nucleotide) | | Descriptor: | 5'-D(*CP*GP*CP*AP*CP*GP*C)-3', 5'-D(*GP*CP*GP*(XTR)P*GP*CP*G)-3' | | Authors: | Nauwelaerts, K, Lescrinier, E, Sclep, G, Herdewijn, P. | | Deposit date: | 2004-07-12 | | Release date: | 2005-05-31 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Cyclohexenyl nucleic acids: conformationally flexible oligonucleotides.
Nucleic Acids Res., 33, 2005
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1SB6
 | | Solution structure of a cyanobacterial copper metallochaperone, ScAtx1 | | Descriptor: | copper chaperone ScAtx1 | | Authors: | Banci, L, Bertini, I, Ciofi-Baffoni, S, Su, X.C, Borrelly, G.P, Robinson, N.J, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2004-02-10 | | Release date: | 2004-04-27 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution Structures of a Cyanobacterial Metallochaperone: INSIGHT INTO AN ATYPICAL COPPER-BINDING MOTIF.
J.Biol.Chem., 279, 2004
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2WM4
 | | X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP124 in complex with phytanic acid | | Descriptor: | (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid, CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Johnston, J.B, Kells, P.M, Podust, L.M, Ortiz de Montellano, P.R. | | Deposit date: | 2009-06-30 | | Release date: | 2009-10-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Biochemical and structural characterization of CYP124: a methyl-branched lipid omega-hydroxylase from Mycobacterium tuberculosis.
Proc. Natl. Acad. Sci. U.S.A., 106, 2009
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