MolNFT v1 · #49230 · protein

Structural basis of octanoic acid recognition by lipoate-protein ligase B

2QHS · Lipoyltransferase: “Structural basis of octanoic acid recognition by lipoate-protein ligase B”. X-ray diffraction, 1 ligand (OCA), 2 pockets (best druggability 0.64). MolNFT v1 #49230 on GenesisL1: 3D structure, binding sites and…

PDB: 2QHS
Type: protein
Length: 210 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lipoyltransferase
EC: 2.3.1.-
UniProt: Q5SLQ3
Ligands: OCA
Pockets: 2 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Lipoyltransferase (EC 2.3.1.-)	protein	210	33% helix, 30% strand	Q5SLQ3

Ligands and binding sites

OCA · Octanoic acid (caprylic acid) · ligand · chains A

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

Pockets

2 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	313	0.64	0.81	51	OCA
2	51	0.29	0.75	10	empty

Compared structures

2QHS · Structural Basis of Octanoic Acid Recognition by Lipoate-Protein Ligase B · the same entry in another collection · chain A against A, TM-score 1.00
Q5SLQ3 · AlphaFold monomer V2.0 prediction for octanoyltransferase (Q5SLQ3) · 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 Q5SLQ3
Elsewhere: RCSB PDB 2QHS · PDBe 2QHS · UniProt Q5SLQ3

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