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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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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6NDI
| Crystal Structure of the Sugar Binding Domain of LacI Family Protein from Klebsiella pneumoniae | Descriptor: | Transcriptional regulator | Authors: | Minasov, G, Shuvalova, L, Wawrzak, Z, Kiryukhina, O, Dubrovska, I, Anderson, W.F, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2018-12-13 | Release date: | 2018-12-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Structural Systems Biology Approach to High-Risk CG23 Klebsiella pneumoniae. Microbiol Resour Announc, 12, 2023
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6Q2T
| 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
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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
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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
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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
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6VBB
| 2.60 Angstrom Resolution Crystal Structure of Peptidase S41 from Acinetobacter baumannii | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Peptidase S41, ... | Authors: | Minasov, G, Wawrzak, Z, Shuvalova, L, Kiryukhina, O, Dubrovska, I, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-12-18 | Release date: | 2019-12-25 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 2.60 Angstrom Resolution Crystal Structure of Peptidase S41 from Acinetobacter baumannii To Be Published
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3UN6
| 2.0 Angstrom Crystal Structure of Ligand Binding Component of ABC-type Import System from Staphylococcus aureus with Zinc bound | Descriptor: | ABC transporter substrate-binding protein, PHOSPHATE ION, ZINC ION | Authors: | Minasov, G, Wawrzak, Z, Halavaty, A, Shuvalova, L, Dubrovska, I, Winsor, J, Kiryukhina, O, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2011-11-15 | Release date: | 2011-12-07 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 2.0 Angstrom Crystal Structure of Ligand Binding Component of ABC-type Import System from Staphylococcus aureus with Zinc bound. TO BE PUBLISHED
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6UEZ
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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
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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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5HT0
| Crystal structure of an Antibiotic_NAT family aminoglycoside acetyltransferase HMB0038 from an uncultured soil metagenomic sample in complex with coenzyme A | Descriptor: | Aminoglycoside acetyltransferase HMB0005, COENZYME A, SULFATE ION | 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: | 2016-01-26 | Release date: | 2016-03-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.752 Å) | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family. Commun Biol, 5, 2022
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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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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
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1TQ3
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5CRF
| Structure of the penicillin-binding protein PonA1 from Mycobacterium Tuberculosis | Descriptor: | PHOSPHATE ION, Penicillin-binding protein 1A | Authors: | Filippova, E.V, Wawrzak, Z, Kiryukhina, O, Kieser, K, Endres, M, Rubin, E, Sacchettini, J, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG), Structures of Mtb Proteins Conferring Susceptibility to Known Mtb Inhibitors (MTBI) | Deposit date: | 2015-07-22 | Release date: | 2016-05-04 | Last modified: | 2016-07-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of the transpeptidase domain of the Mycobacterium tuberculosis penicillin-binding protein PonA1 reveal potential mechanisms of antibiotic resistance. Febs J., 283, 2016
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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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5D6A
| 2.7 Angstrom Crystal Structure of ABC transporter ATPase from Vibrio vulnificus in Complex with Adenylyl-imidodiphosphate (AMP-PNP) | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Predicted ATPase of the ABC class, SODIUM ION | Authors: | Minasov, G, Wawrzak, Z, Shuvalova, L, Dubrovska, I, Flores, K, Grimshaw, S, Kwon, K, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2015-08-11 | Release date: | 2015-08-26 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 2.7 Angstrom Crystal Structure of ABC transporter ATPase from Vibrio vulnificus in Complex with Adenylyl-imidodiphosphate (AMP-PNP) To Be Published
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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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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
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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
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1RPI
| Crystal structures of a Multidrug-Resistant HIV-1 Protease Reveal an Expanded Active Site Cavity | Descriptor: | alpha-D-glucopyranose, 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: | 2003-12-03 | Release date: | 2004-12-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.86 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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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
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