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Human cytochrome P450 2E1 in complex with pilocarpine

Analyse Human cytochrome P450 2E1 in complex with pilocarpine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3T3Z
Type: protein
Length: 1,856 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cytochrome P450 2E1
EC: 1.14.13.-
UniProt: P05181
Ligands: HEM, 9PL, GLC, FRU
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 1 distinct chain · 51% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Cytochrome P450 2E1 (EC 1.14.13.-)	protein	464	51% helix, 10% strand	P05181

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
9PL · (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one · ligand · 4 copies · chains A, B, C, D
GLC · alpha-D-glucopyranose · sugar · 4 copies · chains A, B, D, C
FRU · beta-D-fructofuranose · sugar · 4 copies · chains A, B, D, C

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

Pockets

20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	469	0.84	0.91	52	HEM, 9PL
2	479	0.83	0.90	61	HEM, 9PL
3	487	0.83	0.90	55	HEM, 9PL
4	449	0.83	0.90	52	HEM, 9PL
5	153	0.73	0.91	24	empty

Interfaces

6 interfaces between chains.

B–D · 542 Å² buried · 0 hydrogen bonds · protein-protein
C–D · 308 Å² buried · 0 hydrogen bonds · protein-protein
A–B · 303 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 82 Å² buried · 1 hydrogen bond · protein-protein
A–D · 60 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3T3Z · Human Cytochrome P450 2E1 in complex with pilocarpine · the same entry in another collection · chain D against D, TM-score 1.00
P05181 · AlphaFold monomer V2.0 prediction for cytochrome P450 2E1 (P05181) · a predicted model of the same protein · chain A 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 3T3Z · PDBe 3T3Z · UniProt P05181

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