Structure of PDB 1fj8 Chain D Binding Site BS01

Receptor Information
>1fj8 Chain D (length=403) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWGN
VKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVGL
IAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPFK
IHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACEF
DAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARGA
HIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGTS
TPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLMLE
HGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLVM
RKL
Ligand information
Ligand IDCER
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-/m0/s1
InChIKeyQEPYZBPOTYDXNA-FECJWDPASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC=CCC=CCCC(=O)[CH](O)CC(N)=O
CACTVS 3.341C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
OpenEye OEToolkits 1.5.0C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O
OpenEye OEToolkits 1.5.0CC=CCC=CCCC(=O)C(CC(=O)N)O
ACDLabs 10.04O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C
FormulaC12 H19 N O3
Name(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
CERULENIN
ChEMBL
DrugBank
ZINCZINC000003872002
PDB chain1fj8 Chain C Residue 500 [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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PDB1fj8 Inhibition of beta-ketoacyl-acyl carrier protein synthases by thiolactomycin and cerulenin. Structure and mechanism.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		Q113 M138
Binding residue
(residue number reindexed from 1)		Q112 M137
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C163 H298 E309 K328 H333 F390 F392
Catalytic site (residue number reindexed from 1) C162 H297 E308 K327 H332 F389 F391
Enzyme Commision number 2.3.1.41: beta-ketoacyl-[acyl-carrier-protein] synthase I.
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
GO:0044281 small molecule metabolic process
GO:1903966 monounsaturated fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1fj8, PDBe:1fj8, PDBj:1fj8
PDBsum1fj8
PubMed11050088
UniProtP0A953|FABB_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=fabB)

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