Structure of PDB 4x0o Chain D Binding Site BS01

Receptor Information
>4x0o Chain D (length=359) 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
AIEHCKRHQ
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 D Residue 400 [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
Binding residue
(residue number reindexed from 1)		T30 W34 R151
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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