MolNFT v1 · #11689 · protein

Bacterial cocaine esterase complex with transition state analog

1JU3: “Bacterial cocaine esterase complex with transition state analog”. X-ray diffraction, 1 ligand (PBC), 4 pockets (best druggability 0.61). MolNFT v1 #11689 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1JU3
Type: protein
Length: 570 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cocaine esterase
UniProt: Q9L9D7
Ligands: PBC
Pockets: 4 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 23% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cocaine esterase	protein	570	23% helix, 31% strand	Q9L9D7

Ligands and binding sites

PBC · Phenyl boronic acid · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	213	0.61	0.81	32	PBC
2	76	0.50	0.83	16	empty
3	103	0.49	0.81	29	empty
4	87	0.34	0.74	18	empty

Modifications

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

Compared structures

1JU3 · Bacterial cocaine esterase complex with transition state analog · 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 1JU3 · PDBe 1JU3 · UniProt Q9L9D7

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