Structure of PDB 5yo9 Chain B Binding Site BS01

Receptor Information
>5yo9 Chain B (length=366) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIRITGTGLFHPTEIISNEELADSLNAYVEQYNQENAEKIAAGELEELRG
SSAEFIEKASGIKRRYVIEKSGILDPTRLRPRLSERSNDELSIQAEWGVI
AAKQAMENAGVTAEDIDVVILACSNMQRAYPAVAIEIQSALGIQGYAYDM
NVAASAATFGLKQAADAIRSGARRVLLVNVEITSGHLDYRNRDCHFIFGD
VATASIIEETTTKTGFEILDIHLFTQFSNNIRNNFGFLNRSEDAVVDDKL
FRQDGRKVFKDVCPLVAKIINAQLEKMQLTANDIKRFWLHQANANMNELI
LKYVAGKDADLSRAPIILDEFANTSSAGVIIALHRTGHEVDDGEYGVISS
FGAGYSVGSIVVQKHV
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 chain5yo9 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yo9 Crystal structure of a novel KAS III from Acinetobacter baumannii
Resolution2.002 Å
Binding residue
(original residue number in PDB)		S52 F56 R193 G256 R257 V259 F260 C264 N294 M297
Binding residue
(residue number reindexed from 1)		S51 F55 R192 G255 R256 V258 F259 C263 N293 M296
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
GO:0061990 beta-ketodecanoyl-[acyl-carrier-protein] synthase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0044550 secondary metabolite biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5yo9, PDBe:5yo9, PDBj:5yo9
PDBsum5yo9
PubMed
UniProtV5VGF8

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