8OQS
 
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-83 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-phenylbenzenesulfonic 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 (2.33 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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8OQV
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-109 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-nitrobenzenesulfonic 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 (2.78 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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8OQR
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-80 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, 4-cyanobenzenesulfonic 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 (2.4 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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8OQL
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1 | | Descriptor: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Hexafluorophosphate anion, ... | | Authors: | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | Deposit date: | 2023-04-12 | | Release date: | 2024-01-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 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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8OQQ
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-79 | | Descriptor: | 2-fluoranyl-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 (2.59 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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8OQN
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-53 | | Descriptor: | 1-benzyl-1H-pyrazole-4-carboxylic acid, 3-hydroxyacyl-CoA dehydrogenase, Putative acyltransferase Rv0859, ... | | 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 (2.2 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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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
 | | 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
 | | 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
 | | 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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7B83
 | | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | | Descriptor: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-12-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7W1I
 | | Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X and C9C | | Descriptor: | 4-(2-hydroxyethyloxycarbonyl)benzoic acid, Carboxylesterase, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate | | Authors: | Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
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7W1J
 | | Crystal structure of carboxylesterase from Thermobifida fusca with J1K | | Descriptor: | 4-(2-hydroxyethylcarbamoyl)benzoic acid, Carboxylesterase | | Authors: | Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
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7W1K
 | | Crystal structure of carboxylesterase from Thermobifida fusca | | Descriptor: | Carboxylesterase | | Authors: | Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
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7W1L
 | | Crystal structure of carboxylesterase mutant from Thermobifida fusca with C8X | | Descriptor: | Carboxylesterase, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate | | Authors: | Han, X, Gerlis, H, Li, Z, Gao, J, Wei, R, Liu, W. | | Deposit date: | 2021-11-19 | | Release date: | 2022-11-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Acs Catalysis, 12, 2022
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5DIS
 | | Crystal structure of a CRM1-RanGTP-SPN1 export complex bound to a 113 amino acid FG-repeat containing fragment of Nup214 | | Descriptor: | Exportin-1, GTP-binding nuclear protein Ran, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Monecke, T, Port, S.A, Dickmanns, A, Kehlenbach, R.H, Ficner, R. | | Deposit date: | 2015-09-01 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural and Functional Characterization of CRM1-Nup214 Interactions Reveals Multiple FG-Binding Sites Involved in Nuclear Export.
Cell Rep, 13, 2015
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7B9Q
 | | The SERp optimized structure of Ribonucleotide reductase from Rhodobacter sphaeroides | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION, Vitamin B12-dependent ribonucleotide reductase | | Authors: | Loderer, C, Feiler, C, Wilk, P, Kabinger, F. | | Deposit date: | 2020-12-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | HUG Domain Is Responsible for Active Dimer Stabilization in an NrdJd Ribonucleotide Reductase.
Biochemistry, 61, 2022
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7B9P
 | | Structure of Ribonucleotide reductase from Rhodobacter sphaeroides | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, MAGNESIUM ION, Vitamin B12-dependent ribonucleotide reductase | | Authors: | Wilk, P, Feiler, C, Loderer, C, Kabinger, F. | | Deposit date: | 2020-12-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.646 Å) | | Cite: | HUG Domain Is Responsible for Active Dimer Stabilization in an NrdJd Ribonucleotide Reductase.
Biochemistry, 61, 2022
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4P9X
 | | Structure of ConA/Rh3Glu complex | | Descriptor: | 2-[2-(2-{4-[(alpha-D-glucopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate, CALCIUM ION, Concanavalin-A, ... | | Authors: | Sakai, F, Weiss, M.S, Chen, G. | | Deposit date: | 2014-04-06 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structure of ConA/Rh3Glu complex
To Be Published
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6TTM
 | | Hyoscyamine 6-hydroxylase in complex with N-oxalylglycine and hyoscyamine | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Hyoscyamine 6 beta-hydroxylase, ... | | Authors: | Kluza, A, Kurpiewska, K, Mrugala, B, Porebski, P.J, Niedzialkowska, E, Minor, W, Borowski, T. | | Deposit date: | 2019-12-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Regioselectivity of hyoscyamine 6 beta-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
Dalton Trans, 49, 2020
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5QBC
 | | Crystal structure of Endothiapepsin-FRG164 complex | | Descriptor: | (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBL
 | | Crystal structure of Endothiapepsin-NAT17-347147 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBB
 | | Crystal structure of Endothiapepsin-FRG140 complex | | Descriptor: | 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBJ
 | | Crystal structure of Endothiapepsin-FRG283 complex | | Descriptor: | 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBR
 | | Crystal structure of Endothiapepsin | | Descriptor: | (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.418 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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