PDB Entry (3nev) |
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PDB ID: 3nev | Resolution: 2.19 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 21294156 | DOI: 10.1002/prot.22949 | |
Protein |
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Protein Name: Putative 2-dehydro-3-deoxy-D-gluconate aldolase YagE | |
Uniprot ID/ACC: P75682 (YAGE_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: yagE | Gene ID: 944925 |
Protein Class: LYASE |
Ligand |
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Ligand Name: 2‐keto‐3‐deoxy galactonate | ||
Canonical SMILES: OC[C@@H](O)[C@H](O)CC(=O)C(O)=O | ||
Standard InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m1/s1 | ||
HET Code: RSH | PubChem: 194024 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C6H10O6 | Mol. Weight: 178.04774 | logP: -2.2557 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 5 | TPSA: 115.06 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Imine Condensation | LYS 174 | A | 8.33 | - | Ketone |
Binding Affinity |
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