MolNFT v1 · #66453 · protein

Plp-dependent acyl-CoA transferase cqsa

3HQT · Cai-1 autoinducer synthase: “Plp-dependent acyl-CoA transferase cqsa”. X-ray diffraction, 1 ligand (PLP), 10 pockets (best druggability 0.77). MolNFT v1 #66453 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3HQT
Type: protein
Length: 771 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cai-1 autoinducer synthase
EC: 2.3.-.-
UniProt: Q9KM65
Ligands: PLP
Pockets: 10 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cai-1 autoinducer synthase (EC 2.3.-.-)	protein	385	45% helix, 16% strand	Q9KM65
B	Cai-1 autoinducer synthase (EC 2.3.-.-)	protein	386	45% helix, 16% strand	Q9KM65

Ligands and binding sites

PLP · Pyridoxal-5'-phosphate · 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, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	291	0.77	0.89	59	PLP
2	463	0.70	0.81	74	empty
3	466	0.70	0.80	66	empty
4	51	0.70	0.98	20	empty
5	205	0.69	0.86	45	empty

Interfaces

1 interface between chains.

A–B · 4280 Å² buried · 47 hydrogen bonds · protein-protein

Compared structures

3HQT · PLP-Dependent Acyl-CoA Transferase CqsA · the same entry in another collection · chain A against A, TM-score 1.00
Q9KM65 · AlphaFold monomer V2.0 prediction for cai-1 autoinducer synthase (Q9KM65) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 Q9KM65
Elsewhere: RCSB PDB 3HQT · PDBe 3HQT · UniProt Q9KM65

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