Structure of PDB 3il4 Chain D Binding Site BS01

Receptor Information
>3il4 Chain D (length=318) Species: 1351 (Enterococcus faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNYARISCTSRYVPENCVTNHQLSEMMDTSDEWIHSRTGISERRIVTQEN
TSDLCHQVAKQLLEKSGKQASEIDFILVATVTPDFNMPSVACQVQGAIGA
TEAFAFDISAACSGFVYALSMAEKLVLSGRYQTGLVIGGETFSKMLDWTD
RSTAVLFGDGAAGVLIEAAETPHFLNEKLQADGQRWTALTSGYTINESPF
YQGHKSKTLQMEGRSIFDFAIKDVSQNILSLVTDETVDYLLLHQASVRII
DKIARKTKISREKFLTNMDKYGNTSAASIPILLDEAVENGTLILGSQQRV
VLTGFGGGLTWGSLLLTL
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain3il4 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3il4 Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T34 W38 R42 R156 V160 L161 M218 F224 A252 I256 F312
Binding residue
(residue number reindexed from 1)		T29 W33 R37 R151 V155 L156 M211 F217 A245 I249 F305
Annotation score4
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:3il4, PDBe:3il4, PDBj:3il4
PDBsum3il4
PubMed19665020
UniProtQ820T1|FABH_ENTFA Beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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