Structure of PDB 4ls8 Chain B Binding Site BS01

Receptor Information
>4ls8 Chain B (length=415) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IQMTKKRVVVTGLGALSPLGNDVDTSWNNAINGVSGIGPITRVDAEEYPA
KVAAELKDFNVEDYMDKKEARKMDRFTQYAVVAAKMAVEDADLNITDEIA
PRVGVWVGSGIGGLETLESQFEIFLTKGPRRVSPFFVPMMIPDMATGQIS
IALGAKGVNSCTVTACATGTNSIGDAFKVIQRGDADVMVTGGTEAPLTRM
SFAGFSANKALSTNPDPKTASRPFDKNRDGFVMGEGAGIIVLEELEHALA
RGAKIYGEIVGYGSTGDAYHITAPAQDGEGGARAMQEAIKDAGIAPEEID
YINAHGTSTYYNDKYETMAIKTVFGEHAHKLAVSSTKSMTGHLLGAAGGI
EAIFSILAIKEGVIPPTINIQTPDEECDLDYVPDEARRQELNYVLSNSLG
FGGHNATLIFKKYQS
Ligand information
Ligand ID1XG
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m1/s1
InChIKeyQEPYZBPOTYDXNA-IZFUEKCOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(CC/C=C/C/C=C/C)C(O)CC(=O)N
CACTVS 3.385CC=CCC=CCCC(=O)[CH](O)CC(N)=O
OpenEye OEToolkits 1.7.6C/C=C/C/C=C/CCC(=O)[C@@H](CC(=O)N)O
OpenEye OEToolkits 1.7.6CC=CCC=CCCC(=O)C(CC(=O)N)O
CACTVS 3.385C\C=C\C\C=C\CCC(=O)[C@H](O)CC(N)=O
FormulaC12 H19 N O3
Name(3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide
ChEMBL
DrugBank
ZINCZINC000103522523
PDB chain4ls8 Chain B Residue 501 [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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PDB4ls8 Structural insights into bacterial resistance to cerulenin.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I109 A163 C164 S199 F203 H303 L342 G398 F399
Binding residue
(residue number reindexed from 1)		I111 A165 C166 S201 F205 H305 L344 G400 F401
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C164 H303 E314 K335 H340 L397 F399
Catalytic site (residue number reindexed from 1) C166 H305 E316 K337 H342 L399 F401
Enzyme Commision number 2.3.1.179: beta-ketoacyl-[acyl-carrier-protein] synthase II.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ls8, PDBe:4ls8, PDBj:4ls8
PDBsum4ls8
PubMed24641521
UniProtO34340|FABF_BACSU 3-oxoacyl-[acyl-carrier-protein] synthase 2 (Gene Name=fabF)

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