6STD
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![BU of 6std by Molmil](/molmil-images/mine/6std) | 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
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5STD
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![BU of 5std by Molmil](/molmil-images/mine/5std) | 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
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7STD
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![BU of 7std by Molmil](/molmil-images/mine/7std) | 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
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5AJR
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![BU of 5ajr by Molmil](/molmil-images/mine/5ajr) | 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
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4EVM
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![BU of 4evm by Molmil](/molmil-images/mine/4evm) | 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
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4H6O
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![BU of 4h6o by Molmil](/molmil-images/mine/4h6o) | 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
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4STD
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![BU of 4std by Molmil](/molmil-images/mine/4std) | 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
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1RV7
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![BU of 1rv7 by Molmil](/molmil-images/mine/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
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4ZV9
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![BU of 4zv9 by Molmil](/molmil-images/mine/4zv9) | 2.00 Angstrom resolution crystal structure of an uncharacterized protein from Escherichia coli O157:H7 str. Sakai | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, PHOSPHATE ION, ... | Authors: | Halavaty, A.S, Wawrzak, Z, Filippova, E.V, Kiryukhina, O, Endres, M, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2015-05-18 | Release date: | 2015-06-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2.00 Angstrom resolution crystal structure of an uncharacterized protein from Escherichia coli O157:H7 str. Sakai To Be Published
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2M11
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![BU of 2m11 by Molmil](/molmil-images/mine/2m11) | 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
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5WIF
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![BU of 5wif by Molmil](/molmil-images/mine/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
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4UHL
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![BU of 4uhl by Molmil](/molmil-images/mine/4uhl) | HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | Deposit date: | 2015-03-24 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res., 57, 2016
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4UHI
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![BU of 4uhi by Molmil](/molmil-images/mine/4uhi) | HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | Deposit date: | 2015-03-24 | Release date: | 2016-06-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res., 57, 2016
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4UYM
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![BU of 4uym by Molmil](/molmil-images/mine/4uym) | |
2RF3
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![BU of 2rf3 by Molmil](/molmil-images/mine/2rf3) | 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
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8EKT
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![BU of 8ekt by Molmil](/molmil-images/mine/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
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8SQ7
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![BU of 8sq7 by Molmil](/molmil-images/mine/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
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8SQ8
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![BU of 8sq8 by Molmil](/molmil-images/mine/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
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6D7A
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![BU of 6d7a by Molmil](/molmil-images/mine/6d7a) | Structure of T. gondii PLP1 beta-rich domain | Descriptor: | Perforin-like protein 1, SODIUM ION | Authors: | Guerra, A.J, Koropatkin, N.M, Wawrzak, Z, Bahr, C.M.E, Carruthers, V.B. | Deposit date: | 2018-04-24 | Release date: | 2018-05-16 | Last modified: | 2019-12-18 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Structural basis of Toxoplasma gondii perforin-like protein 1 membrane interaction and activity during egress. PLoS Pathog., 14, 2018
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8SBI
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![BU of 8sbi by Molmil](/molmil-images/mine/8sbi) | |
2IZQ
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![BU of 2izq by Molmil](/molmil-images/mine/2izq) | Gramicidin D complex with KI | Descriptor: | GRAMICIDIN D, IODIDE ION, METHANOL, ... | Authors: | Olczak, A, Glowka, M.L, Szczesio, M, Bojarska, J, Duax, W.L, Burkhart, B.M, Wawrzak, Z. | Deposit date: | 2006-07-26 | Release date: | 2007-01-23 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (0.8 Å) | Cite: | Nonstoichiometric Complex of Gramicidin D with Ki at 0.80 A Resolution. Acta Crystallogr.,Sect.D, 63, 2007
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4YWZ
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![BU of 4ywz by Molmil](/molmil-images/mine/4ywz) | |
1MA8
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![BU of 1ma8 by Molmil](/molmil-images/mine/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
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1TW7
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![BU of 1tw7 by Molmil](/molmil-images/mine/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
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4UYL
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![BU of 4uyl by Molmil](/molmil-images/mine/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
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