8OQU
 
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-92 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-chloranylbenzenesulfonic acid, GLYCEROL, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
8PF8
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-72 | | Descriptor: | (2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol, GLYCEROL, Probable fatty oxidation protein FadB, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-06-15 | | Release date: | 2024-01-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
8OQM
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-10 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid, 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
|
|
5HS1
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) complexed with Voriconazole | | Descriptor: | Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE, Voriconazole | | Authors: | Sabherwal, M, Sagatova, A, Keniya, M.V, Wilson, R.K, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2016-01-24 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase.
Sci Rep, 6, 2016
|
|
5JLC
 | | Structure of CYP51 from the pathogen Candida glabrata | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, CHLORIDE ION, Lanosterol 14-alpha demethylase, ... | | Authors: | Keniya, M.V, Sabherwal, M, Wilson, R.K, Sagatova, A.A, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2016-04-26 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of Full-Length Lanosterol 14 alpha-Demethylases of Prominent Fungal Pathogens Candida albicans and Candida glabrata Provide Tools for Antifungal Discovery.
Antimicrob.Agents Chemother., 62, 2018
|
|
5V5Z
 | | Structure of CYP51 from the pathogen Candida albicans | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Keniya, M.V, Sabherwal, M, Wilson, R.K, Sagatova, A.A, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2017-03-15 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal Structures of Full-Length Lanosterol 14 alpha-Demethylases of Prominent Fungal Pathogens Candida albicans and Candida glabrata Provide Tools for Antifungal Discovery.
Antimicrob.Agents Chemother., 62, 2018
|
|
7RYA
 | | S. CEREVISIAE CYP51 I471T MUTANT COMPLEXED WITH ITRACONAZOLE | | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Graham, D.O, Wilson, R.K, Ruma, Y.N, Keniya, M.V, Tyndall, J.D, Monk, B.C. | | Deposit date: | 2021-08-24 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Insights into the Azole Resistance of the Candida albicans Darlington Strain Using Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase as a Surrogate.
J Fungi (Basel), 7, 2021
|
|
7RYX
 | | S. CEREVISIAE CYP51 COMPLEXED WITH VT-1129 | | Descriptor: | (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl}propan-2-ol, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ruma, Y.N, Sagatova, A, Keniya, M.V, Tyndall, J.D, Monk, B.C. | | Deposit date: | 2021-08-26 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Characterisation of Candida parapsilosis CYP51 as a Drug Target Using Saccharomyces cerevisiae as Host.
J Fungi, 8, 2022
|
|
7P9T
 | | Crystal structure of CD73 in complex with dCMP in the open form | | Descriptor: | 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 5'-nucleotidase, CALCIUM ION, ... | | Authors: | Scaletti, E.R, Strater, N. | | Deposit date: | 2021-07-27 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
|
|
7PA4
 | | Crystal structure of CD73 in complex with CMP in the open form | | Descriptor: | 5'-nucleotidase, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Scaletti, E.R, Strater, N. | | Deposit date: | 2021-07-28 | | Release date: | 2021-10-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
|
|
7P9N
 | | Crystal structure of CD73 in complex with AMP in the open form | | Descriptor: | 5'-nucleotidase, ADENOSINE MONOPHOSPHATE, CALCIUM ION, ... | | Authors: | Scaletti, E.R, Strater, N. | | Deposit date: | 2021-07-27 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
|
|
7P9R
 | | Crystal structure of CD73 in complex with GMP in the open form | | Descriptor: | 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... | | Authors: | Scaletti, E.R, Strater, N. | | Deposit date: | 2021-07-27 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
|
|
7PB5
 | | Crystal structure of CD73 in complex with UMP in the open form | | Descriptor: | 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... | | Authors: | Scaletti, E.R, Strater, N. | | Deposit date: | 2021-07-30 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
|
|
7PBB
 | |
7PBA
 | | Crystal structure of CD73 in complex with IMP in the open form | | Descriptor: | 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... | | Authors: | Scaletti, E.R, Strater, N. | | Deposit date: | 2021-08-01 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives.
Purinergic Signal, 17, 2021
|
|
7PD9
 | |
7PCP
 | |
7PBY
 | |
4WMZ
 | | S. cerevisiae CYP51 complexed with fluconazole in the active site | | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Wilbanks, S.M, Monk, B.C, Tyndall, J.D.A. | | Deposit date: | 2014-10-09 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Insights into Binding of the Antifungal Drug Fluconazole to Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase.
Antimicrob.Agents Chemother., 59, 2015
|
|
5MB7
 | |
5MB5
 | |
5MB0
 | | Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin | | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-11-07 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Comparison of cocktail versus single soaking experimets
To Be Published
|
|
5MB3
 | |
5MB6
 | |
5P27
 | |
