3ZG3
 
 | | STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH THE PYRIDINE INHIBITOR N-(1-(5-(trifluoromethyl)(pyridin-2-yl)) piperidin-4yl)-N-(4-(trifluoromethyl)phenyl)pyridin-3-amine (EPL- BS967, UDD) | | Descriptor: | N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridin-3-amine, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I. | | Deposit date: | 2012-12-14 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
|
|
3ZG2
 | | Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO) | | Descriptor: | (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Keenan, M, Chatelain, E, Lepesheva, G.I. | | Deposit date: | 2012-12-14 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
J.Biol.Chem., 288, 2013
|
|
4YWZ
 | |
5HMN
 | | Crystal structure of an aminoglycoside acetyltransferase HMB0005 from an uncultured soil metagenomic sample, unknown active site density modeled as polyethylene glycol | | Descriptor: | AAC3-I, COENZYME A, TETRAETHYLENE GLYCOL | | Authors: | Xu, Z, Stogios, P.J, Wawrzak, Z, Skarina, T, Yim, V, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-01-16 | | Release date: | 2016-02-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.018 Å) | | Cite: | Crystal structure of an aminoglycoside acetyltransferase HMB0005 from an uncultured soil metagenomic sample, unknown active site density modeled as polyethylene glycol
To Be Published
|
|
4UYL
 | | Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI | | Descriptor: | 14-ALPHA STEROL DEMETHYLASE, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2014-09-01 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs
J.Biol.Chem., 290, 2015
|
|
1PWF
 | | One Sugar Pucker Fits All: Pairing Versatility Despite Conformational Uniformity in TNA | | Descriptor: | 5'-D(*GP*CP*GP*TP*AP*(2MU)P*(FA2)P*CP*GP*C)-3', SPERMINE | | Authors: | Pallan, P.S, Wilds, C.J, Wawrzak, Z, Krishnamurthy, R, Eschenmoser, A, Egli, M. | | Deposit date: | 2003-07-01 | | Release date: | 2004-07-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Why does TNA cross-pair more strongly with RNA than with DNA? an answer from X-ray analysis.
ANGEW.CHEM.INT.ED.ENGL., 42, 2003
|
|
6U7L
 | | 2.75 Angstrom Crystal Structure of Galactarate Dehydratase from Escherichia coli. | | Descriptor: | CALCIUM ION, CHLORIDE ION, Galactarate dehydratase (L-threo-forming) | | Authors: | Minasov, G, Shuvalova, L, Wawrzak, Z, Dubrovska, I, Kiryukhina, O, Endres, M, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-09-03 | | Release date: | 2019-11-06 | | Last modified: | 2021-01-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure of galactarate dehydratase, a new fold in an enolase involved in bacterial fitness after antibiotic treatment.
Protein Sci., 29, 2020
|
|
6UEZ
 | |
1PN3
 | | Crystal Structure of TDP-epi-Vancosaminyltransferase GtfA in complexes with TDP and the acceptor substrate DVV. | | Descriptor: | DESVANCOSAMINYL VANCOMYCIN, GLYCOSYLTRANSFERASE GTFA, THYMIDINE-5'-DIPHOSPHATE, ... | | Authors: | Mulichak, A.M, Losey, H.C, Lu, W, Wawrzak, Z, Walsh, C.T, Garavito, R.M. | | Deposit date: | 2003-06-12 | | Release date: | 2003-08-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Tdp-Epi-Vancosaminyltransferase Gtfa from the Chloroeremomycin Biosynthetic Pathway.
Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
1PNV
 | | Crystal Structure of TDP-epi-Vancosaminyltransferase GtfA in complexes with TDP and Vancomycin | | Descriptor: | GLYCOSYLTRANSFERASE GTFA, THYMIDINE-5'-DIPHOSPHATE, VANCOMYCIN, ... | | Authors: | Mulichak, A.M, Losey, H.C, Lu, W, Wawrzak, Z, Walsh, C.T, Garavito, R.M. | | Deposit date: | 2003-06-13 | | Release date: | 2003-08-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the Tdp-Epi-Vancosaminyltransferase Gtfa from the Chloroeremomycin Biosynthetic Pathway.
Proc.Natl.Acad.Sci.USA, 100, 2003
|
|
7RTQ
 | | 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
|
|
6FMO
 | |
4Z8Z
 | | Crystal structure of the hypothetical protein from Ruminiclostridium thermocellum ATCC 27405 | | Descriptor: | Uncharacterized protein | | Authors: | Filippova, E.V, Wawrzak, Z, Kiryukhina, O, Endres, M, Joachimiak, J, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-04-09 | | Release date: | 2015-05-06 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of the hypothetical protein from Ruminiclostridium thermocellum ATCC 27405
To Be Published
|
|
8EKT
 | | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1) | | 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 14a-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target.
J.Med.Chem., 67, 2024
|
|
1TW7
 | | 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
|
|
5WIF
 | | Crystal structure of spermidine/spermine N-acetyltransferase SpeG from Yersinia pestis | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, BORIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Filippova, E.V, Wawrzak, Z, Kiryukhina, O, Shatsman, S, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-07-19 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of spermidine/spermine N-acetyltransferase SpeG from Yersinia pestis
To Be Published
|
|
1G58
 | | CRYSTAL STRUCTURE OF 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SYNTHASE GOLD DERIVATIVE | | Descriptor: | 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SYNTHASE, GOLD ION | | Authors: | Liao, D.-I, Calabrese, J.C, Wawrzak, Z, Viitanen, P.V, Jordan, D.B. | | Deposit date: | 2000-10-30 | | Release date: | 2001-04-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of 3,4-dihydroxy-2-butanone 4-phosphate synthase of riboflavin biosynthesis.
Structure, 9, 2001
|
|
1G57
 | | CRYSTAL STRUCTURE OF 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SYNTHASE | | Descriptor: | 3,4-DIHYDROXY-2-BUTANONE 4-PHOSPHATE SYNTHASE, CESIUM ION | | Authors: | Liao, D.-I, Calabrese, J.C, Wawrzak, Z, Viitanen, P.V, Jordan, D.B. | | Deposit date: | 2000-10-30 | | Release date: | 2001-04-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of 3,4-dihydroxy-2-butanone 4-phosphate synthase of riboflavin biosynthesis.
Structure, 9, 2001
|
|
8SBI
 | |
8SQ7
 | | X-ray crystal structure of Acinetobacter baumanii beta-lactamase variant OXA-82 K83D in complex with doripenem | | Descriptor: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase OXA-82, CITRATE ANION, ... | | Authors: | Powers, R.A, Leonard, D.A, June, C.M, Szarecka, A, Wawrzak, Z. | | Deposit date: | 2023-05-04 | | Release date: | 2024-05-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural and Dynamic Features of Acinetobacter baumannii OXA-66 beta-Lactamase Explain Its Stability and Evolution of Novel Variants.
J.Mol.Biol., 436, 2024
|
|
8SQ8
 | | X-ray crystal structure of Acinetobacter baumanii beta-lactamase variant OXA-109 in complex with doripenem | | Descriptor: | (4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid, BICARBONATE ION, Beta-lactamase OXA-109 | | Authors: | Powers, R.A, Leonard, D.A, June, C.M, Szarecka, A, Wawrzak, Z. | | Deposit date: | 2023-05-04 | | Release date: | 2024-05-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and Dynamic Features of Acinetobacter baumannii OXA-66 beta-Lactamase Explain Its Stability and Evolution of Novel Variants.
J.Mol.Biol., 436, 2024
|
|
1MA8
 | | A-DNA decamer GCGTA(UMS)ACGC with incorporated 2'-methylseleno-uridine | | Descriptor: | 5'-D(*GP*CP*GP*TP*AP*UMSP*AP*CP*GP*C)-3' | | Authors: | Teplova, M, Wilds, C.J, Wawrzak, Z, Tereshko, V, Du, Q, Carrasco, N, Huang, Z, Egli, M. | | Deposit date: | 2002-08-01 | | Release date: | 2002-12-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Covalent incorporation of selenium into oligonucleotides for X-ray crystal structure determination via MAD: proof of principle
BIOCHIMIE, 84, 2002
|
|
7TA1
 | | Human Ornithine Aminotransferase (hOAT) soaked with gamma-Aminobutyric acid | | Descriptor: | 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID, Ornithine aminotransferase, mitochondrial, ... | | Authors: | Butrin, A, Wawrzak, Z, Liu, D. | | Deposit date: | 2021-12-20 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Determination of the pH dependence, substrate specificity, and turnovers of alternative substrates for human ornithine aminotransferase.
J.Biol.Chem., 298, 2022
|
|
1TQ3
 | |
1RV7
 | | Crystal structures of a Multidrug-Resistant HIV-1 Protease Reveal an Expanded Active Site Cavity | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, protease | | Authors: | Logsdon, B.C, Vickrey, J.F, Martin, P, Proteasa, G, Koepke, J.I, Terlecky, S.R, Wawrzak, Z, Winters, M.A, Merigan, T.C, Kovari, L.C. | | Deposit date: | 2003-12-12 | | Release date: | 2004-12-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of a multidrug-resistant human immunodeficiency virus type 1 protease reveal an expanded active-site cavity.
J.Virol., 78, 2004
|
|
