MolNFT v1 · #113110 · protein
Cytochrome 2C9 P450 inhibitor complex
5A5J · Cytochrome P450 2C9: “Cytochrome 2C9 P450 inhibitor complex”. X-ray diffraction, 2 ligands (HEM, 6YF), 4 pockets (best druggability 0.85). MolNFT v1 #113110 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5A5J
- Type
- protein
- Length
- 455 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2C9
- EC
- 1.14.99.38
- UniProt
- P11712
- Ligands
- HEM, 6YF
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2C9 (EC 1.14.99.38) | protein | 455 | 49% helix, 9% strand | P11712 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 6YF · N-[4-(3-chloranyl-4-cyano-phenoxy)-3,5-dimethoxy-phenyl]-1,1,1-tris(fluoranyl)methanesulfonamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1200 | 0.85 | 0.86 | 117 | HEM, 6YF |
| 2 | 149 | 0.46 | 0.77 | 22 | empty |
| 3 | 122 | 0.44 | 0.77 | 27 | empty |
| 4 | 55 | 0.33 | 0.77 | 15 | empty |
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P11712
- Elsewhere: RCSB PDB 5A5J · PDBe 5A5J · UniProt P11712
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