PDB Entry (1jcj) |
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PDB ID: 1jcj | Resolution: 1.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11598300 | DOI: 10.1126/science.1063601 | |
Protein |
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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 |
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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 |
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