Structure of PDB 1b3n Chain A Binding Site BS01

Receptor Information
>1b3n Chain A (length=411) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAG
LVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIG
AAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYG
LRGPSISIATACTSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGG
FGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGA
KIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVN
AHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESI
YSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFG
GTNGSLIFKKI
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 chain1b3n Chain A Residue 413 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b3n Structure of the complex between the antibiotic cerulenin and its target, beta-ketoacyl-acyl carrier protein synthase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G107 I108 A162 C163 E191 F202 H303 G399 F400
Binding residue
(residue number reindexed from 1)		G106 I107 A161 C162 E190 F201 H302 G398 F399
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C163 H303 E314 K335 H340 F398 F400
Catalytic site (residue number reindexed from 1) C162 H302 E313 K334 H339 F397 F399
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:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042803 protein homodimerization activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009409 response to cold
GO:0019367 fatty acid elongation, saturated fatty acid
GO:0044281 small molecule metabolic process
GO:1903966 monounsaturated fatty acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:1b3n, PDBe:1b3n, PDBj:1b3n
PDBsum1b3n
PubMed10037680
UniProtP0AAI5|FABF_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 2 (Gene Name=fabF)

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