Structure of PDB 8vda Chain A Binding Site BS01

Receptor Information
>8vda Chain A (length=311) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAGILGVGRYIPEKVLTNHDLEKMVETSDEWIRTRTGIEERRIAADDVFS
SHMAVAAAKNALEQAEVAAEDLDMILVATVTPDQSFPTVSCMIQEQLGAK
KACAMDISAACAGFMYGVVTGKQFIESGTYKHVLVVGVEKLSSITDWEDR
NTAVLFGDGAGAAVVGPVSDDRGILSFELGADGTGGQHLYLNEKRHTIMN
GREVFKFAVRQMGESCVNVIEKAGLSKEDVDFLIPHQANIRIMEAARERL
ELPVEKMSKTVHKYGNTSAASIPISLVEELEAGKIKDGDVVVMVGFGGGL
TWGAIAIRWGR
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain8vda Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vda Crystal structures of the fatty acid biosynthesis initiation enzymes in Bacillus subtilis.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		T30 W34 R38 R153 N154 L158 M202 G204 R205 V207 F208 N242 I245 N269
Binding residue
(residue number reindexed from 1)		T27 W31 R35 R150 N151 L155 M199 G201 R202 V204 F205 N239 I242 N266
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.180: beta-ketoacyl-[acyl-carrier-protein] synthase III.
2.3.1.300: branched-chain beta-ketoacyl-[acyl-carrier-protein] synthase.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0033818 beta-ketoacyl-acyl-carrier-protein synthase III activity
GO:0061990 beta-ketodecanoyl-[acyl-carrier-protein] synthase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8vda, PDBe:8vda, PDBj:8vda
PDBsum8vda
PubMed38310992
UniProtO34746|FABH1_BACSU Beta-ketoacyl-[acyl-carrier-protein] synthase III 1 (Gene Name=fabHA)

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