Research workbench

Cocaine esterase with mutation G173Q, bound to dtt adduct

Analyse Cocaine esterase with mutation G173Q, bound to dtt adduct in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3I2G
Type: protein
Length: 574 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cocaine esterase
EC: 3.1.1.-
UniProt: Q9L9D7
Ligands: DBC, CL, SO4
Pockets: 4 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cocaine esterase (EC 3.1.1.-)	protein	574	24% helix, 31% strand	Q9L9D7

Ligands and binding sites

DBC · (4S,5S)-4,5-bis(mercaptomethyl)-1,3-dioxolan-2-ol · ligand · chains A
CL · Chloride ion · ion · 8 copies · chains A
SO4 · Sulfate ion · ion · chains A
GOL · Glycerol · additive · 3 copies · chains A

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	183	0.62	0.82	27	DBC
2	82	0.51	0.83	20	GOL
3	101	0.46	0.80	27	empty
4	83	0.32	0.73	20	empty

Modifications

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

Compared structures

3I2G · Cocaine Esterase with mutation G173Q, bound to DTT adduct · the same entry in another collection · chain A against A, TM-score 1.00
Q9L9D7 · AlphaFold monomer V2.0 prediction for cocaine esterase (Q9L9D7) · 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 Q9L9D7
Elsewhere: RCSB PDB 3I2G · PDBe 3I2G · UniProt Q9L9D7

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