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Structure of pqs response protein pqse in complex with 4-(3-(2-methyl- 2-MORPHOLINOBUTYL)UREIDO)-N-(thiazol-2-YL)BENZAMIDE

Analyse Structure of pqs response protein pqse in complex with 4-(3-(2-methyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7KGX
Type
protein
Length
300 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
2-aminobenzoylacetyl-CoA thioesterase
EC
3.1.2.32
UniProt
P20581
Ligands
WE1, FE
Pockets
1 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 23% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A2-aminobenzoylacetyl-CoA thioesterase (EC 3.1.2.32)protein30040% helix, 23% strandP20581

Ligands and binding sites

  • WE1 · 4-({[(2R)-2-methyl-2-(morpholin-4-yl) butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12290.640.8229WE1

Compared structures

  • 7KGX · Structure of PQS Response Protein PqsE in Complex with… · 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

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