Download MendeleyDiscovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar.
Skerratt, S.E., De Groot, M.J., Phillips, C.To be published.
5A5J
Cytochrome 2C9 P450 inhibitor complex
- PDB DOI: https://doi.org/10.2210/pdb5A5J/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2015-06-18 Released: 2016-08-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.90 Å
- R-Value Free: 0.288
- R-Value Work: 0.213
- R-Value Observed: 0.217
This is version 1.0 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| CYTOCHROME P450 2C9 | 477 | Homo sapiens | Mutation(s): 0 EC: 1.14.99.38 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P11712 (Homo sapiens) Explore P11712 Go to UniProtKB: P11712 | |||||
PHAROS: P11712 GTEx: ENSG00000138109 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P11712 | ||||
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 |  | ||
| 6YF Query on 6YF | C [auth A] | N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide C16 H12 Cl F3 N2 O5 S LUIIPCXBEHYHFN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.90 Å
- R-Value Free: 0.288
- R-Value Work: 0.213
- R-Value Observed: 0.217
- Space Group: H 3
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 91.29 | α = 90 |
| b = 91.29 | β = 90 |
| c = 169.37 | γ = 120 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
Entry History
Deposition Data
- Released Date: 2016-08-03 Deposition Author(s): Skerratt, S.E., de Groot, M.J., Phillips, C.
Revision History (Full details and data files)
- Version 1.0: 2016-08-03
Type: Initial release
