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9BBB
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BU of 9bbb by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat
Authors:Sevrioukova, I.F.
Deposit date:2024-04-05
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir
to be published
8VZ7
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BU of 8vz7 by Molmil
Crystal Structure of Human Cytochrome P450 2C9*27 (R150L) Genetic Variant in Complex with the Drug Losartan
Descriptor: Cytochrome P450 2C9, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Shah, M.B.
Deposit date:2024-02-11
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Structural and biophysical analysis of cytochrome P450 2C9*14 and *27 variants in complex with losartan.
J.Inorg.Biochem., 258, 2024
8VX0
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CRYSTAL STRUCTURE OF CYP2C9*14 IN COMPLEX WITH LOSARTAN
Descriptor: Cytochrome P450 2C9, PHOSPHATE ION, POTASSIUM ION, ...
Authors:Shah, M.B.
Deposit date:2024-02-02
Release date:2024-06-12
Last modified:2024-06-26
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Structural and biophysical analysis of cytochrome P450 2C9*14 and *27 variants in complex with losartan.
J.Inorg.Biochem., 258, 2024
8VL0
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BU of 8vl0 by Molmil
The crystal structure of wild-type CYP199A4 bound to 4-(2-oxopropyl)benzoic acid
Descriptor: 4-(2-oxopropyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2024-01-11
Release date:2024-05-08
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (1.837 Å)
Cite:Selective alpha-Hydroxyketone Formation and Subsequent C-C Bond Cleavage by Cytochrome P450 Monooxygenase Enzymes
Acs Catalysis, 14, 2024
8VKF
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BU of 8vkf by Molmil
The crystal structure of wild-type CYP199A4 bound to 4-propionylbenzoic acid
Descriptor: 4-propanoylbenzoic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2024-01-09
Release date:2024-05-08
Last modified:2024-07-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective alpha-Hydroxyketone Formation and Subsequent C-C Bond Cleavage by Cytochrome P450 Monooxygenase Enzymes
Acs Catalysis, 14, 2024
8VF0
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The crystal structure of QE CYP199A4 bound to 4-methoxybenzoic acid
Descriptor: 4-METHOXYBENZOIC ACID, CHLORIDE ION, Cytochrome P450 enzyme (CYP199A4), ...
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2023-12-21
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.028 Å)
Cite:Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
Acs Catalysis, 2024
8VFP
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The crystal structure of GALQE CYP199A4 bound to 4-methylbenzoic acid
Descriptor: 4-METHYLBENZOIC ACID, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2023-12-21
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
Acs Catalysis, 2024
8VFR
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BU of 8vfr by Molmil
The crystal structure of 4-methylbenzoic acid-bound GALQE CYP199A4 after soaking in 10 mM H2O2 for 5 minutes
Descriptor: 4-(hydroxymethyl)benzoic acid, 4-METHYLBENZOIC ACID, CHLORIDE ION, ...
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2023-12-21
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.018 Å)
Cite:Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
Acs Catalysis, 2024
8VF3
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BU of 8vf3 by Molmil
The crystal structure of GALQE CYP199A4 bound to 4-methoxybenzoic acid
Descriptor: 4-METHOXYBENZOIC ACID, ACETATE ION, CHLORIDE ION, ...
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2023-12-21
Release date:2024-05-08
Method:X-RAY DIFFRACTION (1.469 Å)
Cite:Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
Acs Catalysis, 2024
8X3E
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BU of 8x3e by Molmil
CYP725A4-Taxa-4,11-diene complex
Descriptor: (1~{R},3~{R},8~{R})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene, PROTOPORPHYRIN IX CONTAINING FE, Taxadiene 5-alpha hydroxylase
Authors:Chang, Z, Wang, Q.
Deposit date:2023-11-13
Release date:2024-08-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unraveling the Catalytic Mechanism of Taxadiene-5alpha-hydroxylase from Crystallography and Computational Analyses.
Acs Catalysis, 14, 2024
8X1W
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CYP725A4 apo structure
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Taxadiene 5-alpha hydroxylase
Authors:Chang, Z, Wang, Q.
Deposit date:2023-11-09
Release date:2024-08-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Unraveling the Catalytic Mechanism of Taxadiene-5alpha-hydroxylase from Crystallography and Computational Analyses.
Acs Catalysis, 14, 2024
8QZE
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BU of 8qze by Molmil
Heme-domain BM3 variant 21B3_F87V-A328F
Descriptor: Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ...
Authors:Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C.
Deposit date:2023-10-27
Release date:2024-04-03
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
8QZF
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BU of 8qzf by Molmil
Heme-domain BM3 mutant T268E
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ...
Authors:Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C.
Deposit date:2023-10-27
Release date:2024-04-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3)
Mol Catal, 557, 2024
8QYI
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BU of 8qyi by Molmil
OleP in complex with lithocholic acid in high salt crystallization conditions
Descriptor: (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid, Cytochrome P-450, FORMIC ACID, ...
Authors:Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C.
Deposit date:2023-10-26
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:OleP in complex with lithocolic acid in high salt crystallization conditions
To Be Published
8UKZ
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BU of 8ukz by Molmil
Structure of P450Blt from Micromonospora sp. MW-13 with E238A Mutation
Descriptor: ACETATE ION, Cytochrome P450-SU1, DI(HYDROXYETHYL)ETHER, ...
Authors:Hansen, M.H, Cryle, M.J.
Deposit date:2023-10-15
Release date:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Acs Catalysis, 2024
8QRD
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BU of 8qrd by Molmil
OleP in complex with testosterone in high salt crystallization conditions
Descriptor: Cytochrome P-450, FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C.
Deposit date:2023-10-06
Release date:2024-07-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:OleP in complex with testosterone in high salt crystallization conditions
To Be Published
8U3N
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BU of 8u3n by Molmil
Structure of P450Blt from Micromonospora sp. MW-13
Descriptor: Cytochrome P450-SU1, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Hansen, M.H, Cryle, M.J, Zhao, Y.
Deposit date:2023-09-08
Release date:2024-01-10
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Acs Catalysis, 2024
8U2M
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BU of 8u2m by Molmil
Structure of P450Blt from Micromonospora sp. MW-13 in Complex with Biarylitide
Descriptor: 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ACETATE ION, Cytochrome P450-SU1, ...
Authors:Hansen, M.H, Cryle, M.J.
Deposit date:2023-09-06
Release date:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural Insights into a Side Chain Cross-Linking Biarylitide P450 from RiPP Biosynthesis
Acs Catalysis, 2024
8W7G
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BU of 8w7g by Molmil
Crystal structure of cytochrome P450 CYP161H12 from Amycolatopsis pretoriensis
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase
Authors:Dong, L.B, Zhang, X.W, Pan, X.M, Li, F.R.
Deposit date:2023-08-30
Release date:2024-09-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Explore the chemical space of Pentacyclic Triterpenoids: Mining Bacterial CYP450s for Aliphatic C-H Activation
To Be Published
8TWU
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BU of 8twu by Molmil
Crystal structure of Cytochrome P450 AspB bound to N1-methylated cyclo-L-Trp-L-Pro
Descriptor: (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cytochrome P450 AspB, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Gering, H.E, Li, X, Tang, H, Swartz, P.D, Chang, W.-C, Makris, T.M.
Deposit date:2023-08-21
Release date:2023-09-20
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:A Ferric-Superoxide Intermediate Initiates P450-Catalyzed Cyclic Dipeptide Dimerization.
J.Am.Chem.Soc., 145, 2023
8Q6X
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BU of 8q6x by Molmil
Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae
Descriptor: Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Freytag, J, Mueller, J.M, Stehle, T, Zocher, G.
Deposit date:2023-08-15
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
8Q6Y
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BU of 8q6y by Molmil
Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae in complex with cYY and Hypoxanthine
Descriptor: (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 1,2-ETHANEDIOL, Cytochrome P450, ...
Authors:Freytag, J, Mueller, J.M, Stehle, T, Zocher, G.
Deposit date:2023-08-15
Release date:2024-06-26
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
8Q5J
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BU of 8q5j by Molmil
Cytochrome P450 monooxygenase from Streptomyces scabiei (SscaCYP)
Descriptor: Cytochrome P450 107B1, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE
Authors:Opperman, D.J, Ebrecht, A.C.
Deposit date:2023-08-09
Release date:2024-04-03
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Natural alternative heme-environments allow efficient peroxygenase activity by cytochrome P450 monooxygenases
Catalysis Science And Technology, 13, 2023
8TNK
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BU of 8tnk by Molmil
The crystal structure of the T252E mutant of CYP199A4 bound to 4-benzylbenzoic acid
Descriptor: 4-benzylbenzoic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Podgorski, M.N, Bell, S.G.
Deposit date:2023-08-02
Release date:2023-10-25
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Characterisation of the heme aqua-ligand coordination environment in an engineered peroxygenase cytochrome P450 variant.
J.Inorg.Biochem., 249, 2023
8TDQ
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BU of 8tdq by Molmil
SFX-XFEL structure of CYP121 cocrystallized with substrate cYY
Descriptor: (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A.
Deposit date:2023-07-04
Release date:2023-11-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121.
J.Am.Chem.Soc., 145, 2023

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PDB entries from 2024-09-18

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