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7NQO
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BU of 7nqo by Molmil
Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ...
著者Selvam, I.R.
登録日2021-03-01
公開日2022-02-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Eur.J.Med.Chem., 230, 2022
3U99
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BU of 3u99 by Molmil
The experimental X-ray structure of the new diheme cytochrome type c from Shewanella baltica OS155 sb-DHC
分子名称: Diheme cytochrome c, HEME C
著者De March, M, Di Rocco, G, Geremia, S.
登録日2011-10-18
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.146 Å)
主引用文献High-resolution crystal structure of the recombinant diheme cytochrome c from Shewanella baltica (OS155).
J.Biomol.Struct.Dyn., 33, 2015
3TE7
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BU of 3te7 by Molmil
Quinone Oxidoreductase (NQ02) bound to the imidazoacridin-6-one 5a1
分子名称: 5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ...
著者Dunstan, M.S.
登録日2011-08-12
公開日2011-09-21
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Novel Inhibitors of NRH:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-ones.
J.Med.Chem., 54, 2011
3E6D
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BU of 3e6d by Molmil
Crystal Structure of CprK C200S
分子名称: Cyclic nucleotide-binding protein
著者Levy, C.
登録日2008-08-15
公開日2008-09-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Mol.Microbiol., 70, 2008
5LOC
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BU of 5loc by Molmil
Crystal structure of the engineered D-Amino Acid Dehydrogenase (DAADH)
分子名称: Meso-diaminopimelate D-dehydrogenase
著者Dunstan, M.S, Gahloth, D.
登録日2016-08-09
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.04 Å)
主引用文献Single-biocatalyst synthesis of enantiopure D-arylalanines exploiting an engineered D-amino acid dehydrogenase
To Be Published
5LOA
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BU of 5loa by Molmil
Crystal structure of the engineered D-Amino Acid Dehydrogenase (DAADH) bound to NADP+
分子名称: Meso-diaminopimelate D-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Dunstan, M.S, Gahloth, D.
登録日2016-08-09
公開日2017-08-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Single-biocatalyst synthesis of enantiopure D-arylalanines exploiting an engineered D-amino acid dehydrogenase
To Be Published
5EDT
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BU of 5edt by Molmil
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with LIG9
分子名称: 2-azanyl-5-chloranyl-benzamide, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Kavanagh, M.E, Coyne, A.G, McLean, K.J, James, G.G, Levy, C, Marino, L.B, Carvalho, L.P.D, Chan, D.S.H, Hudson, S.A, Surade, S, Munro, A.W, Abell, C.
登録日2015-10-22
公開日2016-04-06
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5FHQ
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BU of 5fhq by Molmil
Crystal structure of (WT) Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol (DNC)
分子名称: 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ...
著者Levy, C.
登録日2015-12-22
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Effects of Active-Site Modification and Quaternary Structure on the Regioselectivity of Catechol-O-Methyltransferase.
Angew.Chem.Int.Ed.Engl., 55, 2016
5FHR
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BU of 5fhr by Molmil
Crystal structure of Y200L mutant of Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol
分子名称: 3,5-DINITROCATECHOL, BROMIDE ION, Catechol O-methyltransferase, ...
著者Levy, C.
登録日2015-12-22
公開日2016-02-03
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Effects of Active-Site Modification and Quaternary Structure on the Regioselectivity of Catechol-O-Methyltransferase.
Angew.Chem.Int.Ed.Engl., 55, 2016
3E5Q
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BU of 3e5q by Molmil
Unbound Oxidised CprK
分子名称: Cyclic nucleotide-binding protein
著者Levy, C.
登録日2008-08-14
公開日2008-09-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Mol.Microbiol., 70, 2008
3E6C
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BU of 3e6c by Molmil
CprK OCPA DNA Complex
分子名称: (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID, Cyclic nucleotide-binding protein, DNA (5'-D(P*DGP*DCP*DAP*DTP*DTP*DAP*DAP*DCP*DAP*DTP*DGP*DCP*DC)-3'), ...
著者Levy, C.
登録日2008-08-15
公開日2008-09-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Mol.Microbiol., 70, 2008
3E5U
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BU of 3e5u by Molmil
OCPA complexed CprK (C200S)
分子名称: (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID, Cyclic nucleotide-binding protein, PHOSPHATE ION, ...
著者Levy, C.
登録日2008-08-14
公開日2008-09-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Mol.Microbiol., 70, 2008
3E6B
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BU of 3e6b by Molmil
OCPA complexed CprK (C200S)
分子名称: (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID, Cyclic nucleotide-binding protein
著者Levy, C.
登録日2008-08-15
公開日2008-09-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Mol.Microbiol., 70, 2008
3E5X
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BU of 3e5x by Molmil
OCPA complexed CprK
分子名称: (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID, Cyclic nucleotide-binding protein
著者Levy, C.
登録日2008-08-14
公開日2008-12-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.999 Å)
主引用文献Molecular basis of halorespiration control by CprK, a CRP-FNR type transcriptional regulator
Mol.Microbiol., 70, 2008
5HY5
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BU of 5hy5 by Molmil
Crystal Structure of a Tryptophan 6-halogenase (SttH) from Streptomyces toxytricini
分子名称: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Levy, C.
登録日2016-02-01
公開日2016-02-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献A Structure-Guided Switch in the Regioselectivity of a Tryptophan Halogenase.
Chembiochem, 17, 2016
5IBH
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BU of 5ibh by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26h
分子名称: 4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol, Cytochrome P450 121 CYP121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.0201 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBG
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BU of 5ibg by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25b
分子名称: 3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol, Cytochrome P450 121 CYP121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBF
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BU of 5ibf by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19a
分子名称: 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBD
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BU of 5ibd by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 24a
分子名称: 4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBI
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BU of 5ibi by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 26a
分子名称: 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol, Cytochrome P450 121 CYP121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBE
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BU of 5ibe by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 25a
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol, Mycocyclosin synthase, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.624 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
5IBJ
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BU of 5ibj by Molmil
Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 6
分子名称: 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol, Cytochrome P450 121 CYP121, PROTOPORPHYRIN IX CONTAINING FE, ...
著者Levy, C.
登録日2016-02-22
公開日2016-04-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
J.Med.Chem., 59, 2016
6EV4
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BU of 6ev4 by Molmil
Structure of wild type A. niger Fdc1 purified in the dark with prFMN in the iminium form
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
著者Bailey, S.S, David, L, Payne, K.A.P.
登録日2017-11-01
公開日2017-12-27
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018
6EVE
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BU of 6eve by Molmil
Structure of R175A S. cerevisiae Fdc1 with prFMN in the iminium form
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
著者Bailey, S.S, David, L.
登録日2017-11-01
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018
6EVF
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Structure of E285D S. cerevisiae Fdc1 with prFMN in the hydroxylated form
分子名称: 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ...
著者Bailey, S.S, David, L, Payne, K.A.P.
登録日2017-11-01
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018

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