2RFC
 
 | | Ligand bound (4-phenylimidazole) Crystal Structure of a Cytochrome P450 from the Thermoacidophilic Archaeon Picrophilus Torridus | | Descriptor: | 4-PHENYL-1H-IMIDAZOLE, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Ho, W.W, Li, H, Poulos, T.L, Nishida, C.R, Ortiz de Montellano, P.R. | | Deposit date: | 2007-09-28 | | Release date: | 2008-01-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal Structure and Properties of CYP231A2 from the Thermoacidophilic Archaeon Picrophilus torridus.
Biochemistry, 47, 2008
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1Z8Q
 | | Ferrous dioxygen complex of the A245T cytochrome P450eryF | | Descriptor: | 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ... | | Authors: | Nagano, S, Cupp-Vickery, J.R, Poulos, T.L. | | Deposit date: | 2005-03-31 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
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2VN0
 | | CYP2C8DH COMPLEXED WITH TROGLITAZONE | | Descriptor: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, CYTOCHROME P450 2C8, PALMITIC ACID, ... | | Authors: | Schoch, G.A, Yano, J.K, Sansen, S, Stout, C.D, Johnson, E.F. | | Deposit date: | 2008-01-30 | | Release date: | 2008-04-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Determinants of cytochrome P450 2C8 substrate binding: structures of complexes with montelukast, troglitazone, felodipine, and 9-cis-retinoic acid.
J. Biol. Chem., 283, 2008
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2VKU
 | | 4,4'-Dihydroxybenzophenone Mimics Sterol Substrate in the Binding Site of Sterol 14alpha-Demethylase (CYP51) in the X-ray Structure of the Complex | | Descriptor: | CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Eddine, A.N, von Kries, J.P, Podust, M.V, Podust, L.M. | | Deposit date: | 2007-12-29 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-Ray Structure of 4,4'-Dihydroxybenzophenone Mimicking Sterol Substrate in the Active Site of Sterol 14Alpha-Demethylase (Cyp51)
J.Biol.Chem., 283, 2008
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2VE3
 | | Retinoic acid bound cyanobacterial CYP120A1 | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 120, RETINOIC ACID | | Authors: | Kuhnel, K, Ke, N, Sligar, S.G, Schuler, M.A, Schlichting, I. | | Deposit date: | 2007-10-15 | | Release date: | 2008-04-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structures of Substrate-Free and Retinoic Acid-Bound Cyanobacterial Cytochrome P450 Cyp120A1.
Biochemistry, 47, 2008
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1K2O
 | | Cytochrome P450Cam with Bound BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II) | | Descriptor: | CACODYLATE ION, Cytochrome P450CAM, DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II), ... | | Authors: | Dunn, A.R, Dmochowski, I.J, Bilwes, A.M, Gray, H.B, Crane, B.R. | | Deposit date: | 2001-09-28 | | Release date: | 2001-10-17 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Probing the open state of cytochrome P450cam with ruthenium-linker substrates.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1JIO
 | | P450eryF/6DEB | | Descriptor: | 6-DEOXYERYTHRONOLIDE B, CYTOCHROME P450 107A1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cupp-Vickery, J.R, Garcia, C, Hofacre, A, McGee-Estrada, K. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ketoconazole-induced conformational changes in the active site of cytochrome P450eryF.
J.Mol.Biol., 311, 2001
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2CPP
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2D0E
 | | Substrate assited in Oxygen Activation in Cytochrome P450 158A2 | | Descriptor: | 2-HYDROXYNAPHTHOQUINONE, PROTOPORPHYRIN IX CONTAINING FE, putative cytochrome P450 | | Authors: | Zhao, B, Waterman, M.R. | | Deposit date: | 2005-08-02 | | Release date: | 2005-10-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Role of active site water molecules and substrate hydroxyl groups in oxygen activation by cytochrome P450 158A2: a new mechanism of proton transfer
J.Biol.Chem., 280, 2005
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1JFC
 | | X-ray structure of nitric oxide reductase (cytochrome P450nor) in the ferrous CO state at atomic resolution | | Descriptor: | CARBON MONOXIDE, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Shimizu, H, Adachi, S, Park, S.Y, Shiro, Y, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2001-06-20 | | Release date: | 2001-12-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | X-ray structure of nitric oxide reductase (cytochrome P450nor) at atomic resolution.
Acta Crystallogr.,Sect.D, 58, 2002
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2CIB
 | | High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors | | Descriptor: | (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R. | | Deposit date: | 2006-03-17 | | Release date: | 2007-07-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Antimicrob.Agents Chemother., 51, 2007
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1JIP
 | | P450eryF(A245S)/ketoconazole | | Descriptor: | CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE, CYTOCHROME P450 107A1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Cupp-Vickery, J.R, Garcia, C, Hofacre, A, McGee-Estrada, K. | | Deposit date: | 2001-07-02 | | Release date: | 2001-10-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ketoconazole-induced conformational changes in the active site of cytochrome P450eryF.
J.Mol.Biol., 311, 2001
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6TO2
 | | Crystal structure of CYP154C5 from Nocardia farcinica in complex with 5alpha-Androstan-3-one | | Descriptor: | (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, CHLORIDE ION, Cytochrome P450 monooxygenase, ... | | Authors: | Rodriguez, A, Kluenemann, T, Blankenfeldt, W, Schallmey, A. | | Deposit date: | 2019-12-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CYP154C5 Regioselectivity in Steroid Hydroxylation Explored by Substrate Modifications and Protein Engineering*.
Chembiochem, 22, 2021
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6TET
 | | 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
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6TEV
 | | 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
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6TE7
 | | 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
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6UNN
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6UNI
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-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: | 2019-10-11 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6UNE
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-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 (2.55 Å) | | Cite: | An increase in side-group hydrophobicity largely improves the potency of ritonavir-like inhibitors of CYP3A4.
Bioorg.Med.Chem., 28, 2020
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6U30
 | | 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
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6UNK
 | | 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
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6UDL
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6U31
 | | 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
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6UNH
 | | 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
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6UPG
 | | 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
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