Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72444 | Target Info | |||
| Target Name | Bacterial Beta-ketoacyl-ACP synthase III (Bact fabH) | ||||
| Synonyms | KAS III; FabH; EcFabH; Condensing enzyme FabH; Beta-ketoacyl-acyl carrier protein synthase III; Acetoacetyl-acyl carrier protein synthase; Acetoacetyl-ACP synthase; 3-oxoacyl-[acyl-carrier-protein] synthase III | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact fabH | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Methanethiol | Ligand Info | |||
| Canonical SMILES | CS | ||||
| InChI | 1S/CH4S/c1-2/h2H,1H3 | ||||
| InChIKey | LSDPWZHWYPCBBB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 878 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2EFT Methanethiol-CYS 112 inhibition complex of E. coli ketoacyl synthase III (FABH) and Coenzyme A (high concentration (1.7mM) soak) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
MYTKIIGTGS
10 YLPEQVRTNA20 DLEKMVDTSD30 EWIVTRTGIR40 ERHIAAPNET50 VSTMGFEAAT 60 RAIEMAGIEK70 DQIGLIVVAT80 TSATHAFPSA90 ACQIQSMLGI100 KGCPAFDVAA 110 ACAGFTYALS120 VADQYVKSGA130 VKYALVVGSD140 VLARTCDPTD150 RGTIIIFGDG 160 AGAAVLAASE170 EPGIISTHLH180 ADGSYGELLT190 LPNADRVNPE200 NSIHLTMAGN 210 EVFKVAVTEL220 AHIVDETLAA230 NNLDRSQLDW240 LVPHQANLRI250 ISATAKKLGM 260 SMDNVVVTLD270 RHGNTSAASV280 PCALDEAVRD290 GRIKPGQLVL300 LEAFGGGFTW 310 GSALVRF
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| PDB ID: 2GYO Methanethiol-Cys 112 Inhibition Complex of E. Coli Ketoacyl Synthase III (FabH) and Coenzyme A | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
MYTKIIGTGS
10 YLPEQVRTNA20 DLEKMVDTSD30 EWIVTRTGIR40 ERHIAAPNET50 VSTMGFEAAT 60 RAIEMAGIEK70 DQIGLIVVAT80 TSATHAFPSA90 ACQIQSMLGI100 KGCPAFDVAA 110 ACAGFTYALS120 VADQYVKSGA130 VKYALVVGSD140 VLARTCDPTD150 RGTIIIFGDG 160 AGAAVLAASE170 EPGIISTHLH180 ADGSYGELLT190 LPNADRVNPE200 NSIHLTMAGN 210 EVFKVAVTEL220 AHIVDETLAA230 NNLDRSQLDW240 LVPHQANLRI250 ISATAKKLGM 260 SMDNVVVTLD270 RHGNTSAASV280 PCALDEAVRD290 GRIKPGQLVL300 LEAFGGGFTW 310 GSALVRF
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Alkyl-CoA disulfides as inhibitors and mechanistic probes for FabH enzymes. Chem Biol. 2007 May;14(5):513-24. | ||||
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