Download MendeleyEvaluation of larger side-group functionalities and the side/end-group interplay in ritonavir-like inhibitors of CYP3A4
Samuels, E.R., Sevrioukova, I.F.(2025) Chem Biol Drug Des
9COY
Crystal structure of CYP3A4 bound to an inhibitor
- PDB DOI: https://doi.org/10.2210/pdb9COY/pdb
- Classification: OXIDOREDUCTASE/INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2024-07-17 Released: 2025-01-08
- Funding Organization(s): National Institutes of Health/National Institute of Environmental Health Sciences (NIH/NIEHS)
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.65 Å
- R-Value Free: 0.271
- R-Value Work: 0.246
- R-Value Observed: 0.247
Starting Model: experimental
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This is version 1.0 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: 1.14.14.1 (PDB Primary Data), 1.14.14.56 (PDB Primary Data), 1.14.14.73 (PDB Primary Data), 1.14.14.55 (PDB Primary Data) |  | |
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 | |||||
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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 |  | ||
| A1A4T (Subject of Investigation/LOI) Query on A1A4T | C [auth A] | N-[(2S)-1-([1,1'-biphenyl]-4-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]-2,2-dimethylpropanamide C37 H43 N3 O2 S VUJBFMQSVIKJNY-SZAHLOSFSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.65 Å
- R-Value Free: 0.271
- R-Value Work: 0.246
- R-Value Observed: 0.247
- Space Group: I 2 2 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 77.89 | α = 90 |
| b = 100.69 | β = 90 |
| c = 130.71 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| MOSFLM | data reduction |
| SCALA | data scaling |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2025-01-08 Deposition Author(s): Sevrioukova, I.F.
| 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: 2025-01-08
Type: Initial release
