MolNFT v1 · #163444 · protein

Ligand binding domain of the P. putida receptor PCAY_PP in complex with quinate

6S38 · Aromatic acid chemoreceptor: “Ligand binding domain of the P. putida receptor PCAY_PP in complex with quinate”. X-ray diffraction, 1 ligand (QIC), 3 pockets (best druggability 0.65). MolNFT v1 #163444 on GenesisL1: 3D structure…

PDB: 6S38
Type: protein
Length: 274 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aromatic acid chemoreceptor
UniProt: Q88JK6
Ligands: QIC
Pockets: 3 · best druggability 0.65

Structure

x-ray diffraction · 2 distinct chains · 91% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aromatic acid chemoreceptor	protein	141	91% helix, 0% strand	Q88JK6
B	Aromatic acid chemoreceptor	protein	133	90% helix, 0% strand	Q88JK6

Ligands and binding sites

QIC · (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid · ligand · 2 copies · chains A, B

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

Pockets

3 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	329	0.65	0.80	30	empty
2	64	0.59	0.91	18	QIC
3	87	0.55	0.86	18	QIC

Interfaces

1 interface between chains.

A–B · 1484 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

6S38 · Ligand binding domain of the P. putida receptor PcaY_PP in complex with quinate · the same entry in another collection · 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 Q88JK6
Elsewhere: RCSB PDB 6S38 · PDBe 6S38 · UniProt Q88JK6

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