6B82
 
 | | Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex | | Descriptor: | ACETATE ION, Abiraterone, CHLORIDE ION, ... | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2017-10-05 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
J. Biol. Chem., 293, 2018
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3NV5
 | | Crystal Structure of Cytochrome P450 CYP101D2 | | Descriptor: | Cytochrome P450, DI(HYDROXYETHYL)ETHER, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yang, W, Bell, S.G, Wang, H, Zhou, W.H, Bartlam, M, Wong, L.L, Rao, Z. | | Deposit date: | 2010-07-08 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | The structure of CYP101D2 unveils a potential path for substrate entry into the active site
Biochem.J., 433, 2011
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6BD8
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-21 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Mol. Pharm., 2017
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6BDK
 | | Crystal structure of human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-10-23 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities.
Mol Pharm., 15, 2018
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3FWF
 | | Ferric camphor bound cytochrome P450cam containing a Selenocysteine as the 5th heme ligand, monoclinic crystal form | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Schlichting, I, Von Koenig, K, Aldag, C, Hilvert, D. | | Deposit date: | 2009-01-18 | | Release date: | 2009-03-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3G5N
 | | Triple ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole | | Descriptor: | 1-(biphenyl-4-ylmethyl)-1H-imidazole, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | | Authors: | Gay, S.C, Sun, L, Maekawa, K, Halpert, J.R, Stout, C.D. | | Deposit date: | 2009-02-05 | | Release date: | 2009-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole: ligand-induced structural response through alpha-helical repositioning.
Biochemistry, 48, 2009
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3NV6
 | | Crystal Structure of Camphor-Bound CYP101D2 | | Descriptor: | CAMPHOR, Cytochrome P450, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yang, W, Bell, S.G, Wang, H, Zhou, W.H, Bartlam, M, Wong, L.L, Rao, Z. | | Deposit date: | 2010-07-08 | | Release date: | 2010-11-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of CYP101D2 unveils a potential path for substrate entry into the active site
Biochem.J., 433, 2011
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3G5H
 | | Crystallographic analysis of cytochrome P450 cyp121 | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Belin, P, Le Du, M.H, Gondry, M. | | Deposit date: | 2009-02-05 | | Release date: | 2009-04-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Identification and structural basis of the reaction catalyzed by CYP121, an essential cytochrome P450 in Mycobacterium tuberculosis.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3G93
 | | Single ligand occupancy crystal structure of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole | | Descriptor: | 1-(biphenyl-4-ylmethyl)-1H-imidazole, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gay, S.C, Sun, L, Maekawa, K, Halpert, J.R, Stout, C.D. | | Deposit date: | 2009-02-12 | | Release date: | 2009-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structures of cytochrome P450 2B4 in complex with the inhibitor 1-biphenyl-4-methyl-1H-imidazole: ligand-induced structural response through alpha-helical repositioning.
Biochemistry, 48, 2009
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3FWJ
 | | Ferric camphor bound Cytochrome P450cam containing a selenocysteine as the 5th heme ligand, orthorombic crystal form | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Schlichting, I, von Koenig, K, Aldag, C, Hilvert, D. | | Deposit date: | 2009-01-18 | | Release date: | 2009-03-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3FWI
 | | Ferric camphor bound Cytochrome P450cam containing a selenocysteine as the 5th heme ligand, tetragonal crystal form | | Descriptor: | CAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | | Authors: | Schlichting, I, von Koenig, K, Aldag, C, Hilvert, D. | | Deposit date: | 2009-01-18 | | Release date: | 2009-03-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Probing the role of the proximal heme ligand in cytochrome P450cam by recombinant incorporation of selenocysteine.
Proc.Natl.Acad.Sci.USA, 106, 2009
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3R1B
 | | Open crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene | | Descriptor: | (4-tert-butylphenyl)acetaldehyde, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, ... | | Authors: | Gay, S.C, Zhang, H, Stout, C.D, Hollenberg, P.F, Halpert, J.R. | | Deposit date: | 2011-03-09 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Analysis of Mammalian Cytochrome P450 2B4 Covalently Bound to the Mechanism-Based Inactivator tert-Butylphenylacetylene: Insight into Partial Enzymatic Activity.
Biochemistry, 50, 2011
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3O1A
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3NXU
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3R9B
 | | Crystal structure of Mycobacterium smegmatis CYP164A2 in ligand free state | | Descriptor: | 1,2-ETHANEDIOL, CYTOCHROME P450 164A2, DODECANE, ... | | Authors: | Agnew, C.R.J, Warrilow, A.G.S, Kelly, S.L, Brady, R.L. | | Deposit date: | 2011-03-25 | | Release date: | 2012-04-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | An enlarged, adaptable active site in CYP164 family P450 enzymes, the sole P450 in Mycobacterium leprae.
Antimicrob.Agents Chemother., 56, 2012
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3R1A
 | | Closed crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene | | Descriptor: | (4-tert-butylphenyl)acetaldehyde, Cytochrome P450 2B4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Gay, S.C, Zhang, H, Stout, C.D, Hollenberg, P.F, Halpert, J.R. | | Deposit date: | 2011-03-09 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structural Analysis of Mammalian Cytochrome P450 2B4 Covalently Bound to the Mechanism-Based Inactivator tert-Butylphenylacetylene: Insight into Partial Enzymatic Activity.
Biochemistry, 50, 2011
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3R9C
 | | Crystal structure of Mycobacterium smegmatis CYP164A2 with Econazole bound | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, Cytochrome P450 164A2, ... | | Authors: | Agnew, C.R.J, Kelly, S.L, Brady, R.L. | | Deposit date: | 2011-03-25 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | An enlarged, adaptable active site in CYP164 family P450 enzymes, the sole P450 in Mycobacterium leprae.
Antimicrob.Agents Chemother., 56, 2012
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4I4G
 | | Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | | Descriptor: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2012-11-27 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.718 Å) | | Cite: | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir.
J.Med.Chem., 56, 2013
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4I4H
 | | Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2012-11-27 | | Release date: | 2013-04-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir.
J.Med.Chem., 56, 2013
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4I8V
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4J14
 | | Crystal Structure of Human Cytochrome P450 CYP46A1 with Posaconazole Bound | | Descriptor: | Cholesterol 24-hydroxylase, GLYCEROL, POSACONAZOLE, ... | | Authors: | Stout, C.D, Mast, N, Pikuleva, I.A. | | Deposit date: | 2013-01-31 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Antifungal Azoles: Structural Insights into Undesired Tight Binding to Cholesterol-Metabolizing CYP46A1.
Mol.Pharmacol., 84, 2013
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4J6C
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4JLT
 | | Crystal structure of P450 2B4(H226Y) in complex with paroxetine | | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B4, GLYCEROL, ... | | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | | Deposit date: | 2013-03-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A Structural Snapshot of CYP2B4 in Complex with Paroxetine Provides Insights into Ligand Binding and Clusters of Conformational States.
J.Pharmacol.Exp.Ther., 346, 2013
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4JBT
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4IPS
 | | Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121 | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one, Cytochrome P450 121, GLYCEROL, ... | | Authors: | Fonvielle, M, LeDu, M.H, Lequin, O, Lecoq, A, Jacquet, M, Thai, R, Dubois, S, Grach, G, Gondry, M, Belin, P. | | Deposit date: | 2013-01-10 | | Release date: | 2013-05-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Substrate and Reaction Specificity of Mycobacterium tuberculosis Cytochrome P450 CYP121: INSIGHTS FROM BIOCHEMICAL STUDIES AND CRYSTAL STRUCTURES.
J.Biol.Chem., 288, 2013
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