MolNFT v1 · #75576 · protein

Cocaine esterase with mutations G4C, S10C

3PUI: “Cocaine esterase with mutations G4C, S10C”. X-ray diffraction, 2 ligands (NA, CL), 4 pockets (best druggability 0.63). MolNFT v1 #75576 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3PUI
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: NA, CL
Pockets: 4 · best druggability 0.63

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

NA · Sodium ion · metal · chains A
CL · Chloride ion · ion · 5 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	230	0.63	0.81	37	empty
2	79	0.50	0.83	19	empty
3	101	0.50	0.82	27	empty
4	67	0.28	0.73	15	empty

Compared structures

3PUI · Cocaine Esterase with mutations G4C, S10C · 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 3PUI · PDBe 3PUI · UniProt Q9L9D7

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