Research workbench

Cytochrome P450 2E1 with omega-imidazolyl octanoic acid

Analyse Cytochrome P450 2E1 with omega-imidazolyl octanoic acid in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3KOH
Type: protein
Length: 926 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 2E1
EC: 1.14.13.-
UniProt: P05181
Ligands: HEM, OIO
Pockets: 10 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Cytochrome P450 2E1 (EC 1.14.13.-)	protein	463	52% helix, 10% strand	P05181

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
OIO · 8-(1H-imidazol-1-yl)octanoic acid · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	471	0.85	0.91	61	HEM, OIO
2	522	0.84	0.89	65	HEM, OIO
3	256	0.77	0.90	36	empty
4	254	0.77	0.90	35	empty
5	272	0.49	0.73	38	empty

Interfaces

1 interface between chains.

A–B · 213 Å² buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

3KOH · Cytochrome P450 2E1 with omega-imidazolyl octanoic acid · the same entry in another collection · chain A against A, TM-score 1.00
P05181 · AlphaFold monomer V2.0 prediction for cytochrome P450 2E1 (P05181) · a predicted model of the same protein · chain B against A, TM-score 1.00

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 P05181
Elsewhere: RCSB PDB 3KOH · PDBe 3KOH · UniProt P05181

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