5KT3
 
 | | Teranry complex of human DNA polymerase iota(26-445) inserting dCMPNPP opposite template G in the presence of Mn2+ | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | | Deposit date: | 2016-07-11 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
|
|
5KT6
 | | Teranry complex of human DNA polymerase iota(1-445) inserting dCMPNPP opposite template G in the presence of Mg2+ | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), DNA (5'-D(P*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), ... | | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | | Deposit date: | 2016-07-11 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.54 Å) | | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
|
|
5KT4
 | | Teranry complex of human DNA polymerase iota R96G inserting dCMPNPP opposite template G in the presence of Mg2+ | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | | Deposit date: | 2016-07-11 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
|
|
5KT5
 | | Teranry complex of human DNA polymerase iota R96G inserting dCMPNPP opposite template G in the presence of Mn2+ | | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | | Authors: | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | | Deposit date: | 2016-07-11 | | Release date: | 2016-08-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.798 Å) | | Cite: | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota.
J.Biol.Chem., 291, 2016
|
|
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
|
|
3NGD
 | |
5FSA
 | | Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast Candida albicans in complex with the antifungal drug posaconazole | | Descriptor: | CYP51 VARIANT1, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T.Y, Wawrzak, Z, Friggeri, L, Lepesheva, G.I. | | Deposit date: | 2016-01-02 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structural analyses of Candida albicans sterol 14 alpha-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis.
J. Biol. Chem., 292, 2017
|
|
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
|
|
2D09
 | |
6UEZ
 | |
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
|
|
4UYM
 | |
6B82
 | | Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex | | Descriptor: | ACETATE ION, Abiraterone, CHLORIDE ION, ... | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2017-10-05 | | Release date: | 2017-12-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
J. Biol. Chem., 293, 2018
|
|
4FS1
 | | Base pairing mechanism of N2,3-ethenoguanine with dTTP by human polymerase iota | | Descriptor: | DNA 5'-D(*TP*CP*TP*(EFG)P*GP*GP*GP*TP*CP*CP*TP*AP*GP*GP*AP*CP*CP*(DOC))-3', DNA polymerase iota, MAGNESIUM ION, ... | | Authors: | Zhao, L. | | Deposit date: | 2012-06-26 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Basis of Miscoding of the DNA Adduct N2,3-Ethenoguanine by Human Y-family DNA Polymerases.
J.Biol.Chem., 287, 2012
|
|
6CR2
 | | Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | | Descriptor: | 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2018-03-16 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis.
J. Med. Chem., 61, 2018
|
|
4FS2
 | | Base pairing mechanism of N2,3-ethenoguanine with dCTP by human polymerase iota | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*TP*CP*TP*(EFG)P*GP*GP*GP*TP*CP*CP*TP*AP*GP*GP*AP*CP*CP*(DOC))-3'), DNA polymerase iota, ... | | Authors: | Zhao, L. | | Deposit date: | 2012-06-26 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Basis of Miscoding of the DNA Adduct N2,3-Ethenoguanine by Human Y-family DNA Polymerases.
J.Biol.Chem., 287, 2012
|
|
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
|
|
2KTP
 | | Structure of the 1,N2-ethenodeoxyguanosine lesion opposite a one-base deletion in duplex DNA | | Descriptor: | DNA (5'-D(*CP*GP*CP*AP*TP*(GNE)P*GP*AP*AP*TP*CP*C)-3'), DNA (5'-D(*GP*GP*AP*TP*TP*CP*AP*TP*GP*CP*G)-3') | | Authors: | Shanmugam, G, Kozekov, I.D, Guengerich, P.F, Rizzo, C.J, Stone, M.P. | | Deposit date: | 2010-02-05 | | Release date: | 2010-03-23 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of the 1,N(2)-etheno-2'-deoxyguanosine lesion in the 3'-G(epsilon dG)T-5' sequence opposite a one-base deletion.
Biochemistry, 49, 2010
|
|
7UWP
 | | Detergent-bound CYP51 from Acanthamoeba castellanii | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2022-05-03 | | Release date: | 2023-04-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification of Potent and Selective Inhibitors of Acanthamoeba: Structural Insights into Sterol 14-Demethylase as a Key Drug Target
J.Med.Chem., 2024
|
|
6FMO
 | |
3OSN
 | |
5VBU
 | |
3V6J
 | | Replication of N2,3-Ethenoguanine by DNA Polymerases | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*(DOC))-3'), DNA (5'-D(*TP*CP*AP*TP*(EFG)P*GP*AP*AP*TP*CP*CP*TP*TP*CP*CP*CP*C)-3'), ... | | Authors: | Zhao, L. | | Deposit date: | 2011-12-19 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Replication of n(2) ,3-ethenoguanine by DNA polymerases.
Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
3V6H
 | | Replication of N2,3-Ethenoguanine by DNA Polymerases | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA (5'-D(*GP*G*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*(DOC))-3'), ... | | Authors: | Zhao, L. | | Deposit date: | 2011-12-19 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Replication of n(2) ,3-ethenoguanine by DNA polymerases.
Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
3V6K
 | | Replication of N2,3-Ethenoguanine by DNA Polymerases | | Descriptor: | CALCIUM ION, DNA (5'-D(*TP*CP*AP*CP*(EFG)P*GP*AP*AP*TP*CP*CP*TP*TP*C)-3'), DNA (5'-D(P*GP*AP*AP*GP*GP*AP*TP*TP*CP*(2DT))-3'), ... | | Authors: | Zhao, L. | | Deposit date: | 2011-12-20 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Replication of n(2) ,3-ethenoguanine by DNA polymerases.
Angew.Chem.Int.Ed.Engl., 51, 2012
|
|
