5NAG
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5NJO
| Roll out the beta-barrel: structure and mechanism of Pac13, a unique nucleoside dehydratase | Descriptor: | Putative cupin_2 domain-containing isomerase | Authors: | Michailidou, F, Bent, A.F, Naismith, J.H, Goss, R.J.M. | Deposit date: | 2017-03-29 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins. Angew. Chem. Int. Ed. Engl., 56, 2017
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5NA5
| Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) apo structure | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Rowland, P. | Deposit date: | 2017-02-27 | Release date: | 2017-06-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase. Nat Commun, 8, 2017
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5OIN
| InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIP
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5FP7
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5OIQ
| InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one | Descriptor: | 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIC
| InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol | Descriptor: | 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Convery, M.A. | Deposit date: | 2017-07-18 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIO
| InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine | Descriptor: | 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIR
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5OIM
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5OIT
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5OIF
| InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine | Descriptor: | 5-methyl-2-(phenylmethyl)pyrazol-3-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Convery, M.A. | Deposit date: | 2017-07-18 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIL
| InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea | Descriptor: | 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Convery, M.A. | Deposit date: | 2017-07-19 | Release date: | 2018-02-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem, 13, 2018
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5OIS
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6HF0
| M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone. | Descriptor: | 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2018-08-21 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.384 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
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6HF3
| M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone | Descriptor: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, Decaprenylphosphoryl-beta-D-ribose oxidase, ... | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2018-08-21 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
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6HEZ
| M tuberculosis DprE1 in complex with BTZ043 | Descriptor: | 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one, Decaprenylphosphoryl-beta-D-ribose oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Futterer, K, Batt, S.M, Besra, G.S. | Deposit date: | 2018-08-21 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1. Sci Rep, 8, 2018
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4EZH
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4EZ4
| free KDM6B structure | Descriptor: | Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ... | Authors: | Cheng, Z.J, Patel, D.J. | Deposit date: | 2012-05-02 | Release date: | 2012-08-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response. Nature, 488, 2012
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4EYU
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5NAB
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5NAH
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5NJN
| Roll out the beta-barrel: structure and mechanism of Pac13, a unique nucleoside dehydratase | Descriptor: | Putative cupin_2 domain-containing isomerase | Authors: | Michailidou, F, Bent, A.F, Naismith, J.H, Goss, R.J.M. | Deposit date: | 2017-03-29 | Release date: | 2018-03-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins. Angew. Chem. Int. Ed. Engl., 56, 2017
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6MB0
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