Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82723 | Target Info | |||
| Target Name | Bacterial Oxoacyl-[acyl-carrier-protein] synthase II (Bact fabF) | ||||
| Synonyms | KASB; KAS II; KAS 2; FabF; Condensing enzyme FabF; Beta-ketoacyl-acyl carrier protein synthase B; Beta-ketoacyl-ACP synthase II; Beta-ketoacyl-ACP synthase 2; 3-oxoacyl-[acyl-carrier-protein] synthase 2 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact fabF | ||||
| Biochemical Class | Acyltransferase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O | ||||
| InChI | 1S/C27H54N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h25,33H,4-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/t25-/m0/s1 | ||||
| InChIKey | KCTLTWRYJGTZMN-VWLOTQADSA-N | ||||
| PubChem Compound ID | 146035904 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7L4E Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16:1-crypto Acyl Carrier Protein, AcpP | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 ACTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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| PDB ID: 6OKG Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C16-crypto Acyl Carrier Protein, AcpP | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
KRRVVVTGLG
11 MLSPVGNTVE21 STWKALLAGQ31 SGISLIDHFD41 TSAYATKFAG51 LVKDFNCEDI 61 ISRKEQRKMD71 AFIQYGIVAG81 VQAMQDSGLE91 ITEENATRIG101 AAIGSGIGGL 111 GLIEENHTSL121 MNGGPRKISP131 FFVPSTIVNM141 VAGHLTIMYG151 LRGPSISIAT 161 ACTSGVHNIG171 HAARIIAYGD181 ADVMVAGGAE191 KASTPLGVGG201 FGAARALSTR 211 NDNPQAASRP221 WDKERDGFVL231 GDGAGMLVLE241 EYEHAKKRGA251 KIYAELVGFG 261 MSSDAYHMTS271 PPENGAGAAL281 AMANALRDAG291 IEASQIGYVN301 AHGTSTPAGD 311 KAEAQAVKTI321 FGEAASRVLV331 SSTKSMTGHL341 LGAAGAVESI351 YSILALRDQA 361 VPPTINLDNP371 DEGCDLDFVP381 HEARQVSGME391 YTLCNSFGFG401 GTNGSLIFKK 411 I
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure and Mechanistic Analyses of the Gating Mechanism of Elongating Ketosynthases. doi:10.1021/acscatal.1c00745. | ||||
| REF 2 | Gating mechanism of elongating Beta-ketoacyl-ACP synthases. Nat Commun. 2020 Apr 7;11(1):1727. | ||||
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