Structure of PDB 4x0o Chain H Binding Site BS01

Receptor Information
>4x0o Chain H (length=358) Species: 243277 (Vibrio cholerae O1 biovar El Tor str. N16961) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQCYAEITGWGKCLPPATLSNHDLSTFLDTSDEWIQSRTGIEQRRISHVN
TSDLATVAAQHAIACAGVSVEEIDLIIVATCSPDSLIPNIASRVQQNLGI
PSAAAFDLNAACTGFLYGLETATRLMQASHYRHALVIGAERLSFYLDWTK
RDTAVLFGDGAGAVVLSKTEQKVGLQDAQIGCDAQGRDILAVPKFGTAMD
RFDADNGYWAFDFVGKEIFKRAVRGMGAAAQQVLARSGLSTEEIDVVIPH
QANIRIIQTLCDLAGIAQDKAFVNIHRYGNTSAATVPIALCEALEQGKIK
PHDDLLVAAFGAGLTWGAGHIRWGERITPLGKSDAQLPSCDHTALDLLSK
AIEHCKRH
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 chain4x0o Chain H Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x0o Structural and enzymatic studies of beta-ketoacyl-(acyl carrier protein) synthase III (FabH) from Vibrio cholerae
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T31 W35 R152 F214 G216 I219 F220 A253 N254 R256
Binding residue
(residue number reindexed from 1)		T30 W34 R151 F213 G215 I218 F219 A252 N253 R255
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.180: beta-ketoacyl-[acyl-carrier-protein] synthase III.
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
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:4x0o, PDBe:4x0o, PDBj:4x0o
PDBsum4x0o
PubMed
UniProtQ9KLJ3|FABH2_VIBCH Beta-ketoacyl-[acyl-carrier-protein] synthase III 2 (Gene Name=fabH2)

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