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Crystal structure of P4502C9 with flurbiprofen bound

Analyse Crystal structure of P4502C9 with flurbiprofen bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

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.

Pocket	Volume (Å³)	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

1R9O · Crystal Structure of P4502C9 with Flurbiprofen bound · 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 1R9O · PDBe 1R9O · UniProt P11712

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