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4APY
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BU of 4apy by Molmil
Ethylene glycol-bound form of P450 CYP125A3 from Mycobacterium smegmatis
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, P450 HEME-THIOLATE PROTEIN, ...
Authors:Frank, D.J, Garcia Fernandez, E, Kells, P.M, Garcia Lopez, J.L, Podust, L.M, Ortiz de Montellano, P.R.
Deposit date:2012-04-09
Release date:2013-02-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway.
Environ.Microbiol., 15, 2013
6UX0
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BU of 6ux0 by Molmil
Isavuconazole bound complex of Acanthamoeba castellanii CYP51
Descriptor: 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile, FE (III) ION, Obtusifoliol 14alphademethylase, ...
Authors:Sharma, V, Podust, L.M.
Deposit date:2019-11-06
Release date:2020-10-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
6UPI
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BU of 6upi by Molmil
Crystal structure of Mycobacterium tuberculosis CYP121 bound with a hydroxylated intermediate of cYF-4-OMe
Descriptor: (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Nguyen, R.C.D, Yang, Y, Liu, A.
Deposit date:2019-10-17
Release date:2020-04-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.808 Å)
Cite:Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Acs Catalysis, 10, 2020
6T0F
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BU of 6t0f by Molmil
Crystal structure of CYP124 in complex with cholest-4-en-3-one
Descriptor: (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, ...
Authors:Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V.
Deposit date:2019-10-03
Release date:2020-10-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
3ZK5
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BU of 3zk5 by Molmil
PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group
Descriptor: (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M.
Deposit date:2013-01-21
Release date:2014-01-29
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
6UNG
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BU of 6ung by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Authors:Sevrioukova, I.F.
Deposit date:2019-10-11
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
6UNJ
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BU of 6unj by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Authors:Sevrioukova, I.
Deposit date:2019-10-12
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
6UNM
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BU of 6unm by Molmil
CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Authors:Sevrioukova, I.
Deposit date:2019-10-12
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.83 Å)
Cite:An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
6UEZ
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BU of 6uez by Molmil
Human sterol 14a-demethylase (CYP51) in complex with the substrate lanosterol
Descriptor: LANOSTEROL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I.
Deposit date:2019-09-23
Release date:2020-06-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:A requirement for an active proton delivery network supports a compound I-mediated C-C bond cleavage in CYP51 catalysis.
J.Biol.Chem., 295, 2020
6UDM
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BU of 6udm by Molmil
Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2726
Descriptor: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Cytochrome P450 1A1, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Bart, A.G, Scott, E.E.
Deposit date:2019-09-19
Release date:2020-09-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.075 Å)
Cite:Cytochrome P450 binding and bioactivation of tumor-targeted duocarmycin agents
Drug Metab.Dispos., 2021
4C9P
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BU of 4c9p by Molmil
Structure of camphor bound T260A mutant of CYP101D1
Descriptor: CAMPHOR, CYTOCHROME P450, GLYCEROL, ...
Authors:Batabyal, D, L Poulos, T.
Deposit date:2013-10-02
Release date:2013-12-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.799 Å)
Cite:Crystal Structures and Functional Characterization of Wild Type and Active Sites Mutants of Cyp101D1.
Biochemistry, 52, 2013
4BJK
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BU of 4bjk by Molmil
CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide
Descriptor: 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide, LANOSTEROL 14-ALPHA-DEMETHYLASE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M.
Deposit date:2013-04-18
Release date:2013-09-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 as Anti-Chagas Agents.
J.Med.Chem., 56, 2013
6TET
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BU of 6tet by Molmil
The structure of CYP121 in complex with inhibitor L21
Descriptor: 1,2-ETHANEDIOL, 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole, Mycocyclosin synthase, ...
Authors:Adam, S, Koehnke, J.
Deposit date:2019-11-12
Release date:2021-05-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.49986887 Å)
Cite:Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
6TEV
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BU of 6tev by Molmil
The structure of CYP121 in complex with inhibitor L44
Descriptor: 1,2-ETHANEDIOL, 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole, Mycocyclosin synthase, ...
Authors:Adam, S, Koehnke, J.
Deposit date:2019-11-12
Release date:2021-05-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.70001268 Å)
Cite:Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
6TE7
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BU of 6te7 by Molmil
The structure of CYP121 in complex with inhibitor S2
Descriptor: 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ...
Authors:Adam, S, Koehnke, J.
Deposit date:2019-11-11
Release date:2021-05-26
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.50001824 Å)
Cite:Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Chemmedchem, 16, 2021
6VBY
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BU of 6vby by Molmil
Cinnamate 4-hydroxylase (C4H1) from Sorghum bicolor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cinnamic acid 4-hydroxylase, GLYCEROL, ...
Authors:Zhang, B, Kang, C, Lewis, K.M.
Deposit date:2019-12-19
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure and Function of the Cytochrome P450 Monooxygenase Cinnamate 4-hydroxylase fromSorghum bicolor.
Plant Physiol., 183, 2020
4C9L
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BU of 4c9l by Molmil
Structure of Cyanide and Camphor bound wild type CYP101D1
Descriptor: CAMPHOR, CYANIDE ION, CYTOCHROME P450, ...
Authors:Batabyal, D, L Poulos, T.
Deposit date:2013-10-02
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Crystal Structures and Functional Characterization of Wild Type and Active Sites Mutants of Cyp101D1.
Biochemistry, 52, 2013
4BMM
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BU of 4bmm by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide
Descriptor: 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Choi, J.Y, Calvet, C.M, Gunatilleke, S.S, Roush, W.R, McKerrow, J.H, Podust, L.M.
Deposit date:2013-05-09
Release date:2014-06-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
6VLT
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BU of 6vlt by Molmil
Crystal Structure of Human P450 2C9*2 Genetic Variant in Complex with Losartan
Descriptor: 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2C9, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Shah, M.B.
Deposit date:2020-01-25
Release date:2020-09-30
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:Structure of Cytochrome P450 2C9*2 in Complex with Losartan: Insights into the Effect of Genetic Polymorphism.
Mol.Pharmacol., 98, 2020
6VJX
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BU of 6vjx by Molmil
The crystal structure of 4-isobutylbenzoic acid-bound CYP199A4
Descriptor: 4-(2-methylpropyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Doherty, Z.D, Bell, S.G, Bruning, J.
Deposit date:2020-01-18
Release date:2021-01-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.788 Å)
Cite:The crystal structure of 4-isobutylbenzoic acid-bound CYP199A4
To Be Published
3ZPI
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BU of 3zpi by Molmil
PikC D50N mutant in P21 space group
Descriptor: 1,2-ETHANEDIOL, CYTOCHROME P450 HYDROXYLASE PIKC, FORMIC ACID, ...
Authors:Podust, L.M.
Deposit date:2013-02-27
Release date:2014-03-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Recognition of Synthetic Substrates by P450 Pikc
To be Published
4BY0
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BU of 4by0 by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide
Descriptor: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE
Authors:Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R.
Deposit date:2013-07-16
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi
Acs Med.Chem.Lett., 5, 2014
4C9M
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BU of 4c9m by Molmil
Structure of substrate free, glycerol bound wild type CYP101D1
Descriptor: CYTOCHROME P450, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Batabyal, D, L Poulos, T.
Deposit date:2013-10-02
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Crystal Structures and Functional Characterization of Wild Type and Active Sites Mutants of Cyp101D1.
Biochemistry, 52, 2013
4C0C
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BU of 4c0c by Molmil
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.
Descriptor: 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M.
Deposit date:2013-08-01
Release date:2014-08-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
4C9K
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BU of 4c9k by Molmil
Structure of Camphor and Hydroxycamphor bound wild type CYP101D1
Descriptor: 5-EXO-HYDROXYCAMPHOR, CAMPHOR, CYTOCHROME P450, ...
Authors:Batabyal, D, L Poulos, T.
Deposit date:2013-10-02
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Crystal Structures and Functional Characterization of Wild-Type Cyp101D1 and its Active Site Mutants.
Biochemistry, 52, 2013

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数据于2024-06-19公开中

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