Covpdb









PDB Entry (5hwm)
PDB ID: 5hwm Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25454257 DOI: 10.1021/bi501290k
Protein
Protein Name: Probable 5-dehydro-4-deoxyglucarate dehydratase
Uniprot ID/ACC: Q8UB77 (KDGD_AGRFC) Organism: Agrobacterium fabrum (strain C58 / ATCC 33970) (Agrobacterium tumefaciens (strain C58))
Gene Symbol: Atu3140 Gene ID: 56374474
Protein Class: LYASE
Ligand
Ligand Name:   2-oxoadipic acid
Canonical SMILES:   OC(=O)CCCC(=O)C(O)=O
Standard InChI:   InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
HET Code:   OOG PubChem:   71
DrugBank:   - ChEMBL:   -
Molecular Formula:   C6H8O5 Mol. Weight:   160.03717 logP:   -0.105
HBD:   2 HBA:   3
#Rotatable Bonds:   5 TPSA:   91.67
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 166 A 13.28 6.49 Ketone
Binding Affinity
-