6DA2
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![BU of 6da2 by Molmil](/molmil-images/mine/6da2) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DA5
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![BU of 6da5 by Molmil](/molmil-images/mine/6da5) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DAG
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![BU of 6dag by Molmil](/molmil-images/mine/6dag) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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6DA8
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![BU of 6da8 by Molmil](/molmil-images/mine/6da8) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[(pyridin-3-yl)methyl]-D-phenylalaninamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2018-05-01 | Release date: | 2019-04-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.802 Å) | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Biochemistry, 58, 2019
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5G5J
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![BU of 5g5j by Molmil](/molmil-images/mine/5g5j) | Crystal structure of human CYP3A4 bound to metformin | Descriptor: | CYTOCHROME P450 3A4, Metformin, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I. | Deposit date: | 2016-05-25 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria. Cell Chem Biol, 24, 2017
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6BDI
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![BU of 6bdi by Molmil](/molmil-images/mine/6bdi) | Crystal structure of human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}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 (2.57 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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6BD8
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![BU of 6bd8 by Molmil](/molmil-images/mine/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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6BD7
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![BU of 6bd7 by Molmil](/molmil-images/mine/6bd7) | Crystal structure of human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2017-10-21 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.42 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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6BDH
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![BU of 6bdh by Molmil](/molmil-images/mine/6bdh) | Crystal structure of human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-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 (2.25 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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6BDM
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![BU of 6bdm by Molmil](/molmil-images/mine/6bdm) | Crystal structure of human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-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. | Deposit date: | 2017-10-23 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 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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7UF9
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![BU of 7uf9 by Molmil](/molmil-images/mine/7uf9) | CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFA
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![BU of 7ufa by Molmil](/molmil-images/mine/7ufa) | CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFB
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![BU of 7ufb by Molmil](/molmil-images/mine/7ufb) | CYP3A4 bound to an inhibitor | Descriptor: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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6UNL
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![BU of 6unl by Molmil](/molmil-images/mine/6unl) | 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
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6UNM
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![BU of 6unm by Molmil](/molmil-images/mine/6unm) | 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
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6UNJ
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![BU of 6unj by Molmil](/molmil-images/mine/6unj) | 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
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1JPZ
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![BU of 1jpz by Molmil](/molmil-images/mine/1jpz) | Crystal structure of a complex of the heme domain of P450BM-3 with N-Palmitoylglycine | Descriptor: | BIFUNCTIONAL P-450:NADPH-P450 REDUCTASE, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Haines, D.C, Tomchick, D.R, Machius, M, Peterson, J.A. | Deposit date: | 2001-08-03 | Release date: | 2001-11-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Pivotal role of water in the mechanism of P450BM-3. Biochemistry, 40, 2001
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1YJJ
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![BU of 1yjj by Molmil](/molmil-images/mine/1yjj) | RDC-refined Solution NMR structure of oxidized putidaredoxin | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, Putidaredoxin | Authors: | Jain, N.U, Tjioe, E, Savidor, A, Boulie, J. | Deposit date: | 2005-01-14 | Release date: | 2005-06-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Redox-dependent structural differences in putidaredoxin derived from homologous structure refinement via residual dipolar couplings. Biochemistry, 44, 2005
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4D6Z
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![BU of 4d6z by Molmil](/molmil-images/mine/4d6z) | |
4D7D
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![BU of 4d7d by Molmil](/molmil-images/mine/4d7d) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-22 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4D75
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![BU of 4d75 by Molmil](/molmil-images/mine/4d75) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-19 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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4D78
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![BU of 4d78 by Molmil](/molmil-images/mine/4d78) | Cytochrome P450 3A4 bound to an inhibitor | Descriptor: | CYTOCHROME P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2014-11-21 | Release date: | 2015-09-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Inhibitor Design for Evaluation of a Cyp3A4 Pharmacophore Model. J.Med.Chem., 59, 2016
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7KVI
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![BU of 7kvi by Molmil](/molmil-images/mine/7kvi) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVJ
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![BU of 7kvj by Molmil](/molmil-images/mine/7kvj) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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7KVQ
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![BU of 7kvq by Molmil](/molmil-images/mine/7kvq) | Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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