MolNFT v1 · #20266 · protein
Crystal structure of P4502C9 with flurbiprofen bound
1R9O · Cytochrome P450 2C9: “Crystal structure of P4502C9 with flurbiprofen bound”. X-ray diffraction, 2 ligands (HEM, FLP), 3 pockets (best druggability 0.85). MolNFT v1 #20266 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1R9O
- Type
- protein
- Length
- 455 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2C9
- EC
- 1.14.14.1
- UniProt
- P11712
- Ligands
- HEM, FLP
- Pockets
- 3 · 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 1.14.14.1) | protein | 455 | 49% helix, 9% strand | P11712 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- FLP · Flurbiprofen · ligand · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1192 | 0.85 | 0.86 | 113 | HEM, FLP, GOL |
| 2 | 141 | 0.44 | 0.76 | 26 | empty |
| 3 | 69 | 0.36 | 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 1R9O · PDBe 1R9O · UniProt P11712
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