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Cytochrome 2C9 P450 inhibitor complex

Analyse Cytochrome 2C9 P450 inhibitor complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5A5I
Type: protein
Length: 453 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 2C9
UniProt: P11712
Ligands: XI1, HEM
Pockets: 3 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 49% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cytochrome P450 2C9	protein	453	49% helix, 10% strand	P11712

Ligands and binding sites

XI1 · N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide · ligand · chains A
HEM · Protoporphyrin IX containing Fe · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1132	0.86	0.86	99	XI1, HEM
2	182	0.48	0.76	29	empty
3	109	0.42	0.76	29	empty

Compared structures

5A5I · Cytochrome 2C9 P450 inhibitor complex · the same entry in another collection · chain A against A, TM-score 1.00
P11712 · AlphaFold monomer V2.0 prediction for cytochrome P450 2C9 (P11712) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 5A5I · PDBe 5A5I · UniProt P11712

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