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8B2P
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BU of 8b2p by Molmil
CYP153A71 from Acinetobacter dieselolei bound to octanoic acid
Descriptor: Cytochrome P450 alkane hydroxylase, OCTANOIC ACID (CAPRYLIC ACID), PROTOPORPHYRIN IX CONTAINING FE
Authors:Opperman, D.J, Tolmie, C.
Deposit date:2022-09-14
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:CYP153A71 from Alcanivorax dieselolei: Oxidation beyond Monoterminal Hydroxylation of n-Alkanes
Catalysts, 2022
8AMO
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BU of 8amo by Molmil
Crystal structure of M. tuberculosis CYP143
Descriptor: CHLORIDE ION, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Bukhdruker, S, Varaksa, T, Grudo, A, Marin, E, Kapranov, I, Shevtsov, M, Gilep, A, Strushkevich, N, Borshchevskiy, V.
Deposit date:2022-08-03
Release date:2023-02-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural insights into 3Fe-4S ferredoxins diversity in M. tuberculosis highlighted by a first redox complex with P450.
Front Mol Biosci, 9, 2022
8AA7
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BU of 8aa7 by Molmil
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment
Descriptor: 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE
Authors:Snee, M, Katariya, M, Levy, C, Leys, D.
Deposit date:2022-06-30
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment
To Be Published
8ABR
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BU of 8abr by Molmil
Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid
Descriptor: Cytochrome P450, HEME B/C, HEXANOIC ACID, ...
Authors:Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H.
Deposit date:2022-07-04
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
8ABS
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BU of 8abs by Molmil
Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid
Descriptor: (4~{S},6~{S})-4,6-dimethyloctanoic acid, Cytochrome P450, HEME B/C, ...
Authors:Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H.
Deposit date:2022-07-04
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
8ADR
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BU of 8adr by Molmil
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a fragment
Descriptor: Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE, pyridin-3-ylboronic acid
Authors:Snee, M, Katariya, M, Levy, C.
Deposit date:2022-07-11
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a fragment
To Be Published
8AE8
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BU of 8ae8 by Molmil
Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment
Descriptor: 1~{H}-indol-5-ylmethanamine, Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE
Authors:Snee, M, Katariya, M.
Deposit date:2022-07-12
Release date:2023-08-16
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment
To Be Published
6U30
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BU of 6u30 by Molmil
The crystal structure of 4-pyridin-3-ylbenzoate-bound CYP199A4
Descriptor: 4-(pyridin-3-yl)benzoic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Podgorski, M.N, Bruning, J.B, Bell, S.G.
Deposit date:2019-08-21
Release date:2020-02-19
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.655 Å)
Cite:Biophysical Techniques for Distinguishing Ligand Binding Modes in Cytochrome P450 Monooxygenases.
Biochemistry, 59, 2020
6UDL
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BU of 6udl by Molmil
Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2700
Descriptor: Cytochrome P450 1A1, PROTOPORPHYRIN IX CONTAINING FE, [(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone
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 (2.85 Å)
Cite:Cytochrome P450 binding and bioactivation of tumor-targeted duocarmycin agents
Drug Metab.Dispos., 2021
6UNK
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BU of 6unk 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)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Authors:Sevrioukova, I.F.
Deposit date:2019-10-12
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
6UNH
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BU of 6unh by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-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.F.
Deposit date:2019-10-11
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
6U31
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BU of 6u31 by Molmil
The crystal structure of 4-(1H-imidazol-1-yl)benzoate-bound CYP199A4
Descriptor: 4-(1H-imidazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Podgorski, M.N, Bruning, J.B, Bell, S.G.
Deposit date:2019-08-21
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.578 Å)
Cite:To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme.
Inorg.Chem., 61, 2022
6UNL
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BU of 6unl by Molmil
CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]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 (2.55 Å)
Cite:An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 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
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
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
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
6UPG
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BU of 6upg by Molmil
Crystal structure of Mycobacterium tuberculosis CYP121 in complex with cYF-4-OMe
Descriptor: (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)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 (1.393 Å)
Cite:Substrate-Assisted Hydroxylation and O-Demethylation in the Peroxidase-like Cytochrome P450 Enzyme CYP121
Acs Catalysis, 10, 2020
6UW2
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BU of 6uw2 by Molmil
Clotrimazole bound complex of Acanthamoeba castellanii CYP51
Descriptor: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, GUANIDINE, Obtusifoliol 14alphademethylase, ...
Authors:Sharma, V, Podust, L.M.
Deposit date:2019-11-04
Release date:2020-10-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.92 Å)
Cite:Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole.
Mol.Pharmacol., 98, 2020
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
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
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
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
6WE6
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BU of 6we6 by Molmil
Camphor bound P450cam D251E structure
Descriptor: CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ...
Authors:Amaya, J.A, Poulos, T.L, Batabyal, D.
Deposit date:2020-04-01
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1.
Biochemistry, 59, 2020

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PDB entries from 2024-06-12

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