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5NAG
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BU of 5nag by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(pyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NJO
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BU of 5njo by Molmil
Roll out the beta-barrel: structure and mechanism of Pac13, a unique nucleoside dehydratase
分子名称: Putative cupin_2 domain-containing isomerase
著者Michailidou, F, Bent, A.F, Naismith, J.H, Goss, R.J.M.
登録日2017-03-29
公開日2018-03-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins.
Angew. Chem. Int. Ed. Engl., 56, 2017
5NA5
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BU of 5na5 by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) apo structure
分子名称: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ...
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5OIN
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BU of 5oin by Molmil
InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide
分子名称: Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIP
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BU of 5oip by Molmil
InhA (T2A mutant) complexed with 1-(Pyridin-3-ylmethyl)-3-(1-(pyrimidin-2-yl)piperidin-4-yl)urea
分子名称: 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5FP7
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BU of 5fp7 by Molmil
Crystal structure of human KDM4D in complex with 3-4-methylthiophen-2- yl methylaminopyridine-4-carboxylic acid
分子名称: 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid, FE (II) ION, GLYCEROL, ...
著者Chung, C.
登録日2015-11-27
公開日2016-11-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Cell Penetrant Inhibitors of the KDM4 and KDM5 Families of Histone Lysine Demethylases. 2. Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives.
J. Med. Chem., 59, 2016
5OIQ
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BU of 5oiq by Molmil
InhA (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)-one
分子名称: 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIC
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BU of 5oic by Molmil
InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol
分子名称: 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Convery, M.A.
登録日2017-07-18
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIO
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BU of 5oio by Molmil
InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine
分子名称: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIR
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BU of 5oir by Molmil
InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one
分子名称: 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIM
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BU of 5oim by Molmil
InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate
分子名称: 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIT
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BU of 5oit by Molmil
InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl)-1,3,4-thiadiazol-2-amine
分子名称: 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIF
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BU of 5oif by Molmil
InhA (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine
分子名称: 5-methyl-2-(phenylmethyl)pyrazol-3-amine, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Convery, M.A.
登録日2017-07-18
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIL
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BU of 5oil by Molmil
InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
分子名称: 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea, 2-ETHOXYETHANOL, Enoyl-[acyl-carrier-protein] reductase [NADH], ...
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
5OIS
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BU of 5ois by Molmil
InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide
分子名称: 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Convery, M.A.
登録日2017-07-19
公開日2018-02-14
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
ChemMedChem, 13, 2018
6HF0
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BU of 6hf0 by Molmil
M. tuberculosis DprE1 covalently bound to a nitrobenzoxacinone.
分子名称: 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
著者Futterer, K, Batt, S.M, Besra, G.S.
登録日2018-08-21
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.384 Å)
主引用文献Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HF3
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BU of 6hf3 by Molmil
M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone
分子名称: 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, ...
著者Futterer, K, Batt, S.M, Besra, G.S.
登録日2018-08-21
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
6HEZ
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BU of 6hez by Molmil
M tuberculosis DprE1 in complex with BTZ043
分子名称: 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, ...
著者Futterer, K, Batt, S.M, Besra, G.S.
登録日2018-08-21
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel insight into the reaction of nitro, nitroso and hydroxylamino benzothiazinones and of benzoxacinones with Mycobacterium tuberculosis DprE1.
Sci Rep, 8, 2018
4EZH
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BU of 4ezh by Molmil
the crystal structure of KDM6B bound with H3K27me3 peptide
分子名称: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
著者Cheng, Z.J, Patel, D.J.
登録日2012-05-02
公開日2012-08-08
最終更新日2017-08-09
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
4EZ4
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BU of 4ez4 by Molmil
free KDM6B structure
分子名称: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
著者Cheng, Z.J, Patel, D.J.
登録日2012-05-02
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
4EYU
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BU of 4eyu by Molmil
The free structure of the mouse C-terminal domain of KDM6B
分子名称: Lysine-specific demethylase 6B, N-OXALYLGLYCINE, NICKEL (II) ION, ...
著者Cheng, Z.J, Patel, D.J.
登録日2012-05-01
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A selective jumonji H3K27 demethylase inhibitor modulates the proinflammatory macrophage response.
Nature, 488, 2012
5NAB
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BU of 5nab by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
分子名称: 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NAH
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BU of 5nah by Molmil
Pseudomonas fluorescens kynurenine 3-monooxygenase (KMO) in complex with 3-{5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl}propanoic acid
分子名称: 3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Kynurenine 3-monooxygenase
著者Rowland, P.
登録日2017-02-27
公開日2017-06-21
最終更新日2017-07-19
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural and mechanistic basis of differentiated inhibitors of the acute pancreatitis target kynurenine-3-monooxygenase.
Nat Commun, 8, 2017
5NJN
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BU of 5njn by Molmil
Roll out the beta-barrel: structure and mechanism of Pac13, a unique nucleoside dehydratase
分子名称: Putative cupin_2 domain-containing isomerase
著者Michailidou, F, Bent, A.F, Naismith, J.H, Goss, R.J.M.
登録日2017-03-29
公開日2018-03-28
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Pac13 is a Small, Monomeric Dehydratase that Mediates the Formation of the 3'-Deoxy Nucleoside of Pacidamycins.
Angew. Chem. Int. Ed. Engl., 56, 2017
6MB0
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BU of 6mb0 by Molmil
Crystal structure of N-myristoyl transferase (NMT) G386E mutant from Plasmodium vivax in complex with inhibitor IMP-1002
分子名称: 1,2-ETHANEDIOL, 1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine, CHLORIDE ION, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2018-08-29
公開日2019-06-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Guided Identification of Resistance Breaking Antimalarial N‐Myristoyltransferase Inhibitors.
Cell Chem Biol, 26, 2019

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