7LLD
 
 | | Crystal structure of GenB4 in complex with external aldimine of PLP-sisomicin | | Descriptor: | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside, (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside, C-6' aminotransferase, ... | | Authors: | Bury, P.S, Huang, F, Leadlay, P.F, Dias, M.V.B. | | Deposit date: | 2021-02-03 | | Release date: | 2021-09-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of GenB4 in complex with external aldimine of PLP-sisomicin
Acs Catalysis, 2021
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1PF7
 | | CRYSTAL STRUCTURE OF HUMAN PNP COMPLEXED WITH IMMUCILLIN H | | Descriptor: | 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, PURINE NUCLEOSIDE PHOSPHORYLASE, SULFATE ION | | Authors: | De Azevedo Jr, W.F, Canduri, F, Dos Santos, D.M, Pereira, J.H, Dias, M.V.B, Silva, R.G, Mendes, M.A, Palma, M.S, Basso, L.A, Santos, D.S. | | Deposit date: | 2003-05-24 | | Release date: | 2004-06-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for inhibition of human PNP by immucillin-H
Biochem.Biophys.Res.Commun., 309, 2003
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1OHZ
 | | Cohesin-Dockerin complex from the cellulosome of Clostridium thermocellum | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CELLULOSOMAL SCAFFOLDING PROTEIN A, ... | | Authors: | Carvalho, A.L, Dias, F.M.V, Prates, J.A.M, Ferreira, L.M.A, Gilbert, H.J, Davies, G.J, Romao, M.J, Fontes, C.M.G.A. | | Deposit date: | 2003-06-04 | | Release date: | 2003-11-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cellulosome Assembly Revealed by the Crystal Structure of the Cohesin-Dockerin Complex
Proc.Natl.Acad.Sci.USA, 100, 2003
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8G6P
 | | Crystal structure of Mycobacterium thermoresistibile MurE in complex with ADP and 2,6-Diaminopimelic acid | | Descriptor: | 2,6-DIAMINOPIMELIC ACID, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Rossini, N.O, Silva, C.S, Dias, M.V.B. | | Deposit date: | 2023-02-15 | | Release date: | 2023-04-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The crystal structure of Mycobacterium thermoresistibile MurE ligase reveals the binding mode of the substrate m-diaminopimelate.
J.Struct.Biol., 215, 2023
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3N8K
 | | Type II dehydroquinase from Mycobacterium tuberculosis complexed with citrazinic acid | | Descriptor: | 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION | | Authors: | Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2010-05-28 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
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3N59
 | | Type II dehydroquinase from Mycobacterium Tuberculosis complexed with 3-dehydroshikimate | | Descriptor: | (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, 3-dehydroquinate dehydratase, CHLORIDE ION | | Authors: | Snee, W.C, Palaninathan, S.K, Sacchettini, J.C, Dias, M.V.B, Bromfield, K.M, Payne, R, Ciulli, A, Howard, N.I, Abell, C, Blundell, T.L, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis.
Biochem.J., 436, 2011
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8A0Z
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7ZZX
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8A0N
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7SFP
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7RU7
 | | Crystal structure of BtrK, a decarboxylase involved in butirosin biosynthesis | | Descriptor: | DI(HYDROXYETHYL)ETHER, L-glutamyl-[BtrI acyl-carrier protein] decarboxylase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Arenas, L.A.R, Paiva, F.C.R, Huang, F, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of BtrK, a decarboxylase involved in the (S)-4-amino-2-hydroxybutyrate (AHBA) formation during butirosin biosynthesis
J.Mol.Struct., 1267, 2022
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7SFN
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8CRH
 | | Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil | | Descriptor: | 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Kirkman, T.J, Dias, M.V.B. | | Deposit date: | 2023-03-08 | | Release date: | 2023-08-02 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris.
Acta Crystallogr D Struct Biol, 79, 2023
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8COP
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8COQ
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8COX
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8COW
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine | | Descriptor: | 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | | Deposit date: | 2023-03-01 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Currently unpublished
To Be Published
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8CQA
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8CQ8
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8CQ9
 | | Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine, COBALT (II) ION, ... | | Authors: | Kirkman, T.J, Dias, M.V.B, Coyne, A.G. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently)
To Be Published
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3KX8
 | | Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA thioesterase FlK | | Descriptor: | fluoroacetyl-CoA thioesterase | | Authors: | Chirgadze, D.Y, Dias, M.V.B, Huang, F, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L. | | Deposit date: | 2009-12-02 | | Release date: | 2010-04-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK.
J.Biol.Chem., 285, 2010
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6NNC
 | | Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pemetrexed | | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Ribeiro, J.A, Chavez-Pacheco, S.M, Dias, M.V.B. | | Deposit date: | 2019-01-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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6NNW
 | | Tsn15 in complex with substrate intermediate | | Descriptor: | (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione, PHOSPHATE ION, PROPANOIC ACID, ... | | Authors: | Paiva, F.C.R, Little, R, Leadlay, P, Dias, M.V.B. | | Deposit date: | 2019-01-15 | | Release date: | 2019-10-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Unexpected enzyme-catalysed [4+2] cycloaddition and rearrangement in polyether antibiotic biosynthesis
Nat Catal, 2019
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6NOI
 | | Crystal structure of Tsn15 in apo form | | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, TRIETHYLENE GLYCOL, ... | | Authors: | Little, R, Paiva, F.C.R, Dias, M.V.B, Leadlay, P. | | Deposit date: | 2019-01-16 | | Release date: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unexpected enzyme-catalysed [4+2] cycloaddition and rearrangement in polyether antibiotic biosynthesis
Nat Catal, 2019
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6NNH
 | | Structure of Closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and cycloguanil | | Descriptor: | 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... | | Authors: | Giudice, J.H.P, Ribeiro, J.A, Dias, M.V.B. | | Deposit date: | 2019-01-15 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.523 Å) | | Cite: | Crystal structures of the closed form of Mycobacterium tuberculosis dihydrofolate reductase in complex with dihydrofolate and antifolates.
Acta Crystallogr D Struct Biol, 75, 2019
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