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5STD
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BU of 5std by Molmil
SCYTALONE DEHYDRATASE PLUS INHIBITOR 2
Descriptor: (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-ETHYL)-AMINE, CALCIUM ION, Scytalone dehydratase
Authors:Wawrzak, Z, Sandalova, T, Steffens, J.J, Basarab, G.S, Lundqvist, T, Lindqvist, Y, Jordan, D.B.
Deposit date:1999-02-10
Release date:1999-12-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Proteins, 35, 1999
6STD
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SCYTALONE DEHYDRATASE PLUS INHIBITOR 3
Descriptor: 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE, CALCIUM ION, Scytalone dehydratase
Authors:Wawrzak, Z, Sandalova, T, Steffens, J.J, Basarab, G.S, Lundqvist, T, Lindqvist, Y, Jordan, D.B.
Deposit date:1999-02-11
Release date:1999-12-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Proteins, 35, 1999
7STD
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BU of 7std by Molmil
SCYTALONE DEHYDRATASE PLUS INHIBITOR 4
Descriptor: ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE, CALCIUM ION, Scytalone dehydratase
Authors:Wawrzak, Z, Sandalova, T, Steffens, J.J, Basarab, G.S, Lundqvist, T, Lindqvist, Y, Jordan, D.B.
Deposit date:1999-02-11
Release date:1999-12-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Proteins, 35, 1999
4STD
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HIGH RESOLUTION STRUCTURES OF SCYTALONE DEHYDRATASE-INHIBITOR COMPLEXES CRYSTALLIZED AT PHYSIOLOGICAL PH
Descriptor: N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE, Scytalone dehydratase
Authors:Wawrzak, Z, Sandalova, T, Steffens, J.J, Basarab, G.S, Lundqvist, T, Lindqvist, Y, Jordan, D.B.
Deposit date:1999-02-10
Release date:1999-12-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:High-resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH.
Proteins, 35, 1999
4EVM
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BU of 4evm by Molmil
1.5 Angstrom crystal structure of soluble domain of membrane-anchored thioredoxin family protein from Streptococcus pneumoniae strain Canada MDR_19A
Descriptor: Thioredoxin family protein
Authors:Wawrzak, Z, Stogios, P.J, Minasov, G, Kudritska, M, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2012-04-26
Release date:2012-05-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:1.5 Angstrom crystal structure of soluble domain of membrane-anchored thioredoxin family protein from Streptococcus pneumoniae strain Canada MDR_19A
To be Published
5AJR
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BU of 5ajr by Molmil
Sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with the 1-tetrazole derivative VT-1161 ((R)-2-(2,4-Difluorophenyl)-1, 1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl) pyridin-2-yl)propan-2-ol)
Descriptor: (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Wawrzak, Z, Hoekstra, W, I Lepesheva, G.
Deposit date:2015-02-26
Release date:2015-12-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Clinical Candidate Vt-1161'S Antiparasitic Effect in Vitro, Activity in a Murine Model of Chagas Disease, and Structural Characterization in Complex with the Target Enzyme Cyp51 from Trypanosoma Cruzi.
Antimicrob.Agents Chemother., 60, 2015
4H6O
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Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole
Descriptor: 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase
Authors:Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I.
Deposit date:2012-09-19
Release date:2013-03-20
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth.
J.Med.Chem., 56, 2013
4LES
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BU of 4les by Molmil
2.2 Angstrom Crystal Structure of Conserved Hypothetical Protein from Bacillus anthracis.
Descriptor: CHLORIDE ION, ETHANOL, PHOSPHATE ION, ...
Authors:Minasov, G, Wawrzak, Z, Filippova, E, Shuvalova, L, Dubrovska, I, Winsor, J, Grimshaw, S, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2013-06-26
Release date:2013-08-07
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:2.2 Angstrom Crystal Structure of Conserved Hypothetical Protein from Bacillus anthracis.
TO BE PUBLISHED
2A43
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BU of 2a43 by Molmil
Crystal Structure of a Luteoviral RNA Pseudoknot and Model for a Minimal Ribosomal Frameshifting Motif
Descriptor: MAGNESIUM ION, RNA Pseudoknot
Authors:Pallan, P.S, Marshall, W.S, Harp, J, Jewett III, F.C, Wawrzak, Z, Brown II, B.A, Rich, A, Egli, M.
Deposit date:2005-06-27
Release date:2005-09-27
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Crystal Structure of a Luteoviral RNA Pseudoknot and Model for a Minimal Ribosomal Frameshifting Motif
Biochemistry, 44, 2005
4CK8
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BU of 4ck8 by Molmil
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-(4-(3,4- dichlorophenyl)piperazin-1-yl)phenylcarbamate (LFD)
Descriptor: (1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I.
Deposit date:2013-12-30
Release date:2014-07-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
J.Med.Chem., 57, 2014
4CKA
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STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFS)
Descriptor: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I.
Deposit date:2013-12-31
Release date:2014-07-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
J.Med.Chem., 57, 2014
4CK9
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BU of 4ck9 by Molmil
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4- isopropylphenylcarbamate (LFT)
Descriptor: (1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Friggeri, L, Wawrzak, Z, Tortorella, S, Lepesheva, G.I.
Deposit date:2013-12-31
Release date:2014-07-30
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Structural Basis for Rational Design of Inhibitors Targeting Trypanosoma Cruzi Sterol 14Alpha-Demethylase: Two Regions of the Enzyme Molecule Potentiate its Inhibition.
J.Med.Chem., 57, 2014
7RTQ
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BU of 7rtq by Molmil
Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
Descriptor: N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51
Authors:Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z.
Deposit date:2021-08-13
Release date:2021-11-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition.
J.Med.Chem., 64, 2021
3R8Y
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Structure of the Bacillus anthracis tetrahydropicolinate succinyltransferase
Descriptor: 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-acetyltransferase, CALCIUM ION
Authors:Anderson, S.M, Wawrzak, Z, Onopriyenko, O, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2011-03-24
Release date:2011-04-20
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure of the Bacillus anthracis tetrahydropicolinate succinyltransferase
TO BE PUBLISHED
3RUY
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BU of 3ruy by Molmil
Crystal Structure of the Ornithine-oxo acid transaminase RocD from Bacillus anthracis
Descriptor: Ornithine aminotransferase
Authors:Anderson, S.M, Wawrzak, Z, Brunzelle, J.S, Onopriyenko, O, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2011-05-05
Release date:2011-05-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal Structure of the Ornithine-oxo acid transaminase RocD from Bacillus anthracis
To be Published
6FMO
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BU of 6fmo by Molmil
Crystal structure of the substrate (obtusifoliol)-bound and ligand-free I105F mutant of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi
Descriptor: Obtusifoliol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14alpha-demethylase
Authors:Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
Deposit date:2018-02-01
Release date:2018-10-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.18 Å)
Cite:Binding of a physiological substrate causes large-scale conformational reorganization in cytochrome P450 51.
J. Biol. Chem., 293, 2018
6Q2T
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Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Descriptor: (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Lanosterol 14-alpha demethylase, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ...
Authors:Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
Deposit date:2019-08-08
Release date:2019-11-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
J.Med.Chem., 62, 2019
2RF3
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Crystal Structure of Tricyclo-DNA: An Unusual Compensatory Change of Two Adjacent Backbone Torsion Angles
Descriptor: 5'-d(CGCG(TCY)ATTCGCG)-3', SPERMINE, ZINC ION
Authors:Pallan, P.S, Ittig, D, Heroux, A, Wawrzak, Z, Leumann, C.J, Egli, M.
Deposit date:2007-09-27
Release date:2008-02-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of tricyclo-DNA: an unusual compensatory change of two adjacent backbone torsion angles.
Chem.Commun.(Camb.), 2008, 2008
3KBO
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BU of 3kbo by Molmil
2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Glyoxylate/hydroxypyruvate reductase A, ...
Authors:Minasov, G, Wawrzak, Z, Skarina, T, Onopriyenko, O, Papazisi, L, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2009-10-20
Release date:2009-10-27
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP.
To be Published
3L4D
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BU of 3l4d by Molmil
Crystal structure of sterol 14-alpha demethylase (CYP51) from Leishmania infantum in complex with fluconazole
Descriptor: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z, Waterman, M.R.
Deposit date:2009-12-19
Release date:2009-12-29
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Substrate Preferences and Catalytic Parameters Determined by Structural Characteristics of Sterol 14{alpha}-Demethylase (CYP51) from Leishmania infantum.
J.Biol.Chem., 286, 2011
3L44
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Crystal structure of Bacillus anthracis HemL-1, glutamate semialdehyde aminotransferase
Descriptor: Glutamate-1-semialdehyde 2,1-aminomutase 1
Authors:Anderson, S.M, Wawrzak, Z, Gordon, E, Hasseman, J, Edwards, A, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2009-12-18
Release date:2010-01-19
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of Bacillus anthracis HemL-1, glutamate semialdehyde aminotransferase
TO BE PUBLISHED
3KHM
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BU of 3khm by Molmil
Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with inhibitor fluconazole
Descriptor: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase
Authors:Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R.
Deposit date:2009-10-30
Release date:2009-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi.
J.Biol.Chem., 285, 2010
2M11
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Structure of perimidinone-derived synthetic nucleoside paired with guanine in DNA duplex
Descriptor: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(D3N)P*GP*CP*G)-3')
Authors:Kowal, E.A, Lad, R, Pallan, P.S, Muffly, E, Wawrzak, Z, Egli, M, Sturla, S.J, Stone, M.P.
Deposit date:2012-11-09
Release date:2013-06-12
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Recognition of O6-benzyl-2'-deoxyguanosine by a perimidinone-derived synthetic nucleoside: a DNA interstrand stacking interaction.
Nucleic Acids Res., 41, 2013
1TW7
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BU of 1tw7 by Molmil
Wide Open 1.3A Structure of a Multi-drug Resistant HIV-1 Protease Represents a Novel Drug Target
Descriptor: SODIUM ION, protease
Authors:Martin, P, Vickrey, J.F, Proteasa, G, Jimenez, Y.L, Wawrzak, Z, Winters, M.A, Merigan, T.C, Kovari, L.C.
Deposit date:2004-06-30
Release date:2005-07-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Wide Open 1.3A Structure of a Multi-drug Resistant HIV-1 Protease Represents a Novel Drug Target
Structure, 13, 2005
1VRO
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BU of 1vro by Molmil
Selenium-Assisted Nucleic Acid Crystallography: Use of Phosphoroselenoates for MAD Phasing of a DNA Structure
Descriptor: 5'-D(*CP*(GMS)P*CP*GP*CP*G)-3', MAGNESIUM ION, SPERMINE
Authors:Wilds, C.J, Pattanayek, R, Pan, C, Wawrzak, Z, Egli, M.
Deposit date:2005-04-14
Release date:2005-04-19
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Selenium-Assisted Nucleic Acid Crystallography: Use of Phosphoroselenoates for MAD Phasing of a DNA Structure
J.Am.Chem.Soc., 124, 2002

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