PDB Entry (4ou2)
PDB ID: 4ou2 Resolution: 2.15 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25565451 DOI: 10.1038/ncomms6935
Protein
Protein Name: 2-aminomuconate 6-semialdehyde dehydrogenase
Uniprot ID/ACC: Q83V33 (Q83V33_PSEFL) Organism: Pseudomonas fluorescens
Gene Symbol: nbaE Gene ID: -
Protein Class: OXIDOREDUCTASE
Ligand
Ligand Name:   (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
Canonical SMILES:   OC(=O)C(\O)=C\C=C\C=O
Standard InChI:   InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-
HET Code:   6OA PubChem:   18639
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H6O4 Mol. Weight:   142.02661 logP:   0.268
HBD:   2 HBA:   3
#Rotatable Bonds:   3 TPSA:   74.6
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Hemi(thio)acetalization CYS 302 A 29.87 15.34 Aldehyde
Binding Affinity
-