Structure of PDB 2aqb Chain B Binding Site BS01

Receptor Information
>2aqb Chain B (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 IDTL6
InChIInChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
InChIKeyTXGVAQMIEXZDPM-BRAIEQGRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=C(O)[C@](C)(SC1=O)\C=C\C=C
ACDLabs 10.04O=C1SC(/C=C/C=C)(C(O)=C1C)C
OpenEye OEToolkits 1.5.0CC1=C(C(SC1=O)(C)C=CC=C)O
CACTVS 3.341CC1=C(O)[C](C)(SC1=O)C=CC=C
OpenEye OEToolkits 1.5.0CC1=C([C@@](SC1=O)(C)\C=C\C=C)O
FormulaC10 H12 O2 S
Name(5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE
ChEMBL
DrugBankDB08628
ZINC
PDB chain2aqb Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aqb Structure-Activity Relationships at the 5-Position of Thiolactomycin: An Intact (5R)-Isoprene Unit Is Required for Activity against the Condensing Enzymes from Mycobacterium tuberculosis and Escherichia coli
Resolution2.19 Å
Binding residue
(original residue number in PDB)		C163 F229 V270 A271 P272 H298 T300 F390 G391 F392 G394
Binding residue
(residue number reindexed from 1)		C162 F228 V269 A270 P271 H297 T299 F389 G390 F391 G393
Annotation score1
Binding affinityMOAD: ic50=500uM
PDBbind-CN: -logKd/Ki=3.30,IC50=500uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2aqb, PDBe:2aqb, PDBj:2aqb
PDBsum2aqb
PubMed16392800
UniProtP0A953|FABB_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=fabB)

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