PDB Entry (2qe0) |
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PDB ID: 2qe0 | Resolution: 2.19 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16503652 | DOI: 10.1021/bi0515117 | |
Protein |
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Protein Name: NADP-dependent glyceraldehyde-3-phosphate dehydrogenase | |
Uniprot ID/ACC: Q59931 (GAPN_STRMU) | Organism: Streptococcus mutans serotype c (strain ATCC 700610 / UA159) |
Gene Symbol: gapN | Gene ID: - |
Protein Class: OXIDOREDUCTASE |
Ligand |
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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: G3H | 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 284 | A | 22.28 | 12.99 | Aldehyde |
Binding Affinity |
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