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
 | | 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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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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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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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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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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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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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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1LLF
 | | Cholesterol Esterase (Candida Cylindracea) Crystal Structure at 1.4A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lipase 3, TRICOSANOIC ACID | | Authors: | Pletnev, V, Addlagatta, A, Wawrzak, Z, Duax, W. | | Deposit date: | 2002-04-28 | | Release date: | 2003-01-07 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Three-dimensional structure of homodimeric cholesterol esterase-ligand complex at 1.4 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
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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
 | | 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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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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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: | 2013-09-11 | | 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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1N1O
 | | Crystal Structure of a B-form DNA Duplex Containing (L)-alpha-threofuranosyl (3'-2') Nucleosides: A Four-Carbon Sugar is Easily Accommodated into the Backbone of DNA | | Descriptor: | 5'-D(*CP*GP*CP*GP*AP*AP*(TFT)P*TP*CP*GP*CP*G)-3', MAGNESIUM ION | | Authors: | Wilds, C.J, Wawrzak, Z, Krishnamurthy, R, Eschenmoser, A, Egli, M. | | Deposit date: | 2002-10-18 | | Release date: | 2002-11-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal Structure of a B-Form DNA Duplex Containing (L)-alpha-Threofuranosyl (3'-->2') Nucleosides: A
Four-Carbon Sugar Is Easily Accommodated into the Backbone of DNA
J.Am.Chem.Soc., 124, 2002
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8SBI
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2A43
 | | 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
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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 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based inhibitor VT-1161
to be published
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1TP5
 | | Crystal structure of PDZ3 domain of PSD-95 protein complexed with a peptide ligand KKETWV | | Descriptor: | LYS-LYS-GLU-THR-TRP-VAL peptide ligand, Presynaptic density protein 95 | | Authors: | Saro, D, Wawrzak, Z, Martin, P, Vickrey, J, Paredes, A, Kovari, L, Spaller, M. | | Deposit date: | 2004-06-15 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structure of the third PDZ domain of PSD-95 protein complexed with KKETWV peptide ligand
To be Published
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1TQ3
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4YWZ
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1VRO
 | | 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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1W5U
 | | GRAMICIDIN D FROM BACILLUS BREVIS (ETHANOL SOLVATE) | | Descriptor: | CHLORIDE ION, ETHANOL, GRAMICIDIN D, ... | | Authors: | Glowka, M.L, Olczak, A, Bojarska, J, Szczesio, M, Duax, W.L, Burkhart, B.M, Pangborn, W.A, Langs, D.A, Wawrzak, Z. | | Deposit date: | 2004-08-10 | | Release date: | 2005-09-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Structure of Gramicidin D-Rbcl Complex at Atomic Resolution from Low-Temperature Synchrotron Data: Interactions of Double-Stranded Gramicidin Channel Contents and Cations with Channel Wall
Acta Crystallogr.,Sect.D, 61, 2005
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7L33
 | | X-ray Structure of a Cu-Bound De Novo Designed Peptide Trimer | | Descriptor: | COPPER (II) ION, Cu-3SCC | | Authors: | Chakraborty, S, Wawrzak, Z, Prasad, P, Mitra, S, Prakash, D. | | Deposit date: | 2020-12-17 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | De Novo Design of a Self-Assembled Artificial Copper Peptide that Activates and Reduces Peroxide
Acs Catalysis, 11, 2021
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7L75
 | | Crystal Structure of Peptidylprolyl Isomerase PrsA from Streptococcus mutans. | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Foldase protein PrsA | | Authors: | Minasov, G, Shuvalova, L, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-25 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Crystal Structure of Peptidylprolyl Isomerase PrsA from Streptococcus mutans.
To Be Published
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7LJS
 | | Porcine Dihydropyrimidine dehydrogenase (DPD) complexed with 5-Ethynyluracil (5EU) - Open Form | | Descriptor: | 5-ethynylpyrimidine-2,4(1H,3H)-dione, Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN MONONUCLEOTIDE, ... | | Authors: | Butrin, A, Forouzesh, D, Beaupre, B, Wawrzak, Z, Liu, D, Moran, G. | | Deposit date: | 2021-01-30 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Interaction of Porcine Dihydropyrimidine Dehydrogenase with the Chemotherapy Sensitizer: 5-Ethynyluracil.
Biochemistry, 60, 2021
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