8OQP
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![BU of 8oqp by Molmil](/molmil-images/mine/8oqp) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-76 | Descriptor: | 2-azanyl-5-sulfo-benzoic acid, 3-hydroxyacyl-CoA dehydrogenase, 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 (2.18 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
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8OPV
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![BU of 8opv by Molmil](/molmil-images/mine/8opv) | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Resveratrol (Fragment-B-H11) | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Putative acyltransferase Rv0859, ... | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | Deposit date: | 2023-04-10 | Release date: | 2024-01-24 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.8 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
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8OQU
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![BU of 8oqu by Molmil](/molmil-images/mine/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
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8OQM
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![BU of 8oqm by Molmil](/molmil-images/mine/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
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8PF8
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![BU of 8pf8 by Molmil](/molmil-images/mine/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: | 2024-08-14 | 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
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7RYA
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![BU of 7rya by Molmil](/molmil-images/mine/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
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7RYX
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![BU of 7ryx by Molmil](/molmil-images/mine/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
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5HS1
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![BU of 5hs1 by Molmil](/molmil-images/mine/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
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4ZE3
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![BU of 4ze3 by Molmil](/molmil-images/mine/4ze3) | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140H mutant complexed with fluconazole | 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, Monk, B.C, Tyndall, J.D.A. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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5JLC
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![BU of 5jlc by Molmil](/molmil-images/mine/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
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7P9T
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![BU of 7p9t by Molmil](/molmil-images/mine/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
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7PB5
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![BU of 7pb5 by Molmil](/molmil-images/mine/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
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7PBA
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![BU of 7pba by Molmil](/molmil-images/mine/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
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7PA4
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![BU of 7pa4 by Molmil](/molmil-images/mine/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: | 2024-01-31 | 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
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7PBB
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![BU of 7pbb by Molmil](/molmil-images/mine/7pbb) | |
7P9N
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![BU of 7p9n by Molmil](/molmil-images/mine/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
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7P9R
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![BU of 7p9r by Molmil](/molmil-images/mine/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
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7PBY
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![BU of 7pby by Molmil](/molmil-images/mine/7pby) | |
5MB7
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![BU of 5mb7 by Molmil](/molmil-images/mine/5mb7) | |
5MB6
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![BU of 5mb6 by Molmil](/molmil-images/mine/5mb6) | |
5MB5
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![BU of 5mb5 by Molmil](/molmil-images/mine/5mb5) | |
5MB0
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![BU of 5mb0 by Molmil](/molmil-images/mine/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
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5MB3
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![BU of 5mb3 by Molmil](/molmil-images/mine/5mb3) | |
8OQT
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![BU of 8oqt by Molmil](/molmil-images/mine/8oqt) | |
4ZE0
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![BU of 4ze0 by Molmil](/molmil-images/mine/4ze0) | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140F mutant complexed with Voriconazole | Descriptor: | Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE, Voriconazole | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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