PDB Entry (1dc4) |
||
| ||
PDB ID: 1dc4 | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10978154 | DOI: 10.1021/bi9927080 | |
Protein |
|
Protein Name: Glyceraldehyde-3-phosphate dehydrogenase A | |
Uniprot ID/ACC: P0A9B2 (G3P1_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: gapA | Gene ID: 58462327 |
Protein Class: OXIDOREDUCTASE |
Ligand |
||
Ligand Name: gylceraldehyde-3-phosphate | ||
Canonical SMILES: O[C@H](COP(O)(O)=O)C=O | ||
Standard InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1 | ||
HET Code: G3P | PubChem: 439168 | |
DrugBank: DB02263 | ChEMBL: CHEMBL1232918 | |
Molecular Formula: C3H7O6P | Mol. Weight: 169.99803 | logP: -1.3445 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 4 | TPSA: 104.06 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Hemi(thio)acetalization | CYS 149 | A | 26.18 | 17.5 | Aldehyde |
Binding Affinity |
||
- |