MolNFT v1 · #121018 · protein

Crystal structure of pqs response protein pqse in complex with 2- aminobenzoylacetate

5HIO: “Crystal structure of pqs response protein pqse in complex with 2- aminobenzoylacetate”. X-ray diffraction, 2 ligands (61M, FE), 1 pocket (best druggability 0.59). MolNFT v1 #121018 on GenesisL1: 3D structure, binding sites and…

PDB: 5HIO
Type: protein
Length: 301 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pqse
UniProt: P20581
Ligands: 61M, FE
Pockets: 1 · best druggability 0.59

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pqse	protein	301	38% helix, 23% strand	P20581

Ligands and binding sites

61M · 3-(2-aminophenyl)-3-oxopropanoic 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	208	0.59	0.80	30	61M

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

5HIO · Crystal Structure of PQS Response Protein PqsE in Complex with 2-aminobenzoylacetate · 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 0.98

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 5HIO · PDBe 5HIO · UniProt P20581

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