Research workbench
Crystal structure of CYP2C9 in complex with an inhibitor
Analyse Crystal structure of CYP2C9 in complex with an inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4NZ2
- Type
- protein
- Length
- 928 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2C9
- EC
- 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49
- UniProt
- P11712
- Ligands
- HEM, 2QJ, SO4
- Pockets
- 7 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cytochrome P450 2C9 (EC 1.14.13.-, 1.14.13.80, 1.14.13.48, 1.14.13.49) | protein | 464 | 52% helix, 10% strand | P11712 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- 2QJ · (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 989 | 0.88 | 0.89 | 95 | HEM, GOL, SO4, 2QJ |
| 2 | 938 | 0.88 | 0.89 | 91 | HEM, GOL, SO4, 2QJ |
| 3 | 1130 | 0.78 | 0.80 | 88 | empty |
| 4 | 152 | 0.46 | 0.76 | 26 | empty |
| 5 | 117 | 0.43 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 649 Ų buried · 6 hydrogen bonds · protein-protein
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 4NZ2 · PDBe 4NZ2 · UniProt P11712
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