PDB Entry (1jcj)
PDB ID: 1jcj Resolution: 1.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11598300 DOI: 10.1126/science.1063601
Protein
Protein Name: Deoxyribose-phosphate aldolase
Uniprot ID/ACC: P0A6L0 (DEOC_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: deoC Gene ID: 948902
Protein Class: LYASE
Ligand
Ligand Name:   D-2-deoxyribose-5-phosphate
Canonical SMILES:   O[C@H](COP(O)(O)=O)[C@@H](O)CC=O
Standard InChI:   InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/t4-,5+/m0/s1
HET Code:   HPD PubChem:   150629
DrugBank:   - ChEMBL:   CHEMBL1232363
Molecular Formula:   C5H11O7P Mol. Weight:   214.02425 logP:   -1.5935
HBD:   4 HBA:   5
#Rotatable Bonds:   6 TPSA:   124.29
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 167 A 12.56 10.15 Aldehyde
Binding Affinity
-