Download MendeleyInteraction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay
Samuels, E.R., Sevrioukova, I.F.(2017) Mol Pharm
6BDH
Crystal structure of human CYP3A4 bound to an inhibitor
- PDB DOI: https://doi.org/10.2210/pdb6BDH/pdb
- Classification: OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Membrane Protein: Yes OPM
- Deposited: 2017-10-23 Released: 2017-12-13
- Funding Organization(s): National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 Å
- R-Value Free: 0.280
- R-Value Work: 0.206
- R-Value Observed: 0.210
This is version 1.3 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Cytochrome P450 3A4 | 487 | Homo sapiens | Mutation(s): 0 Gene Names: CYP3A4, CYP3A3 EC: 1.14.13 (PDB Primary Data), 1.14.13.157 (PDB Primary Data), 1.14.13.32 (PDB Primary Data), 1.14.14.1 (PDB Primary Data), 1.14.13.67 (PDB Primary Data), 1.14.13.97 (PDB Primary Data) Membrane Entity: Yes |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P08684 (Homo sapiens) Explore P08684 Go to UniProtKB: P08684 | |||||
PHAROS: P08684 GTEx: ENSG00000160868 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P08684 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HEM Query on HEM | B [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| DEV Query on DEV | C [auth A] | tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate C29 H36 N4 O3 S CVZKJZYGCLDJTJ-IZZNHLLZSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.25 Å
- R-Value Free: 0.280
- R-Value Work: 0.206
- R-Value Observed: 0.210
- Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 76.37 | α = 90 |
| b = 99.88 | β = 90 |
| c = 125.93 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2017-12-13 Deposition Author(s): Sevrioukova, I.
| Funding Organization | Location | Grant Number |
|---|---|---|
| National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS) | United States | ES025767 |
Revision History (Full details and data files)
- Version 1.0: 2017-12-13
Type: Initial release - Version 1.1: 2018-01-17
Changes: Author supporting evidence - Version 1.2: 2019-12-18
Changes: Author supporting evidence - Version 1.3: 2023-10-04
Changes: Data collection, Database references, Refinement description
