MolNFT v1 · #121019 · protein

Crystal structure of pqs response protein pqse in complex with 2- (pyridin-3-YL)BENZOIC acid

5HIP: “Crystal structure of pqs response protein pqse in complex with 2- (pyridin-3-YL)BENZOIC acid”. X-ray diffraction, 2 ligands (61O, FE), 1 pocket (best druggability 0.61). MolNFT v1 #121019 on GenesisL1: 3D structure, binding sites…

PDB: 5HIP
Type: protein
Length: 298 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pqse
UniProt: P20581
Ligands: 61O, FE
Pockets: 1 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pqse	protein	298	38% helix, 23% strand	P20581

Ligands and binding sites

61O · 2-(pyridin-3-yl)benzoic acid · ligand · chains A
FE · Fe (III) ion · metal · 2 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	203	0.61	0.82	28	61O

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

5HIP · Crystal Structure of PQS Response Protein PqsE in Complex with 2-(pyridin-3-yl)benzoic… · the same entry in another collection · chain A against A, TM-score 1.00
P20581 · AlphaFold monomer V2.0 prediction for 2-aminobenzoylacetyl-CoA thioesterase (P20581) · 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 P20581
Elsewhere: RCSB PDB 5HIP · PDBe 5HIP · UniProt P20581

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.