PDB Entry (2qny) |
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PDB ID: 2qny | Resolution: 2.15 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 18420147 | DOI: 10.1016/j.chembiol.2008.03.007 | |
Protein |
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Protein Name: 3-oxoacyl-[acyl-carrier-protein] synthase 3 | |
Uniprot ID/ACC: P9WNG3 (FABH_MYCTU) | Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) |
Gene Symbol: fabH | Gene ID: 45424497 |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: SS-(2-hydroxyethyl) O-decyl ester carbono(dithioperoxoic) acid | ||
Canonical SMILES: CCCCCCCCCCOC(=O)SSCCO | ||
Standard InChI: InChI=1S/C13H26O3S2/c1-2-3-4-5-6-7-8-9-11-16-13(15)18-17-12-10-14/h14H,2-12H2,1H3 | ||
HET Code: DFD | PubChem: 44561383 | |
DrugBank: - | ChEMBL: CHEMBL503857 | |
Molecular Formula: C13H26O3S2 | Mol. Weight: 294.13232 | logP: 4.6374 |
HBD: 1 | HBA: 5 | |
#Rotatable Bonds: 12 | TPSA: 46.53 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | CYS 112 | B | 6.67 | 13.93 | Disulfanyl-Ester |
Binding Affinity |
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