Structure of PDB 2vba Chain A Binding Site BS01

Receptor Information
>2vba Chain A (length=404) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRAVITGLGIVSSIGNNQQEVLASLREGRSGITFSQELKDSGMRSHVWG
NVKLDTTGLIDRKVVRFMSDASIYAFLSMEQAIADAGLSPEAYQNNPRVG
LIAGSGGGSPRFQVFGADAMRGPRGLKAVGPYVVTKAMASGVSACLATPF
KIHGVNYSISSACATSAHCIGNAVEQIQLGKQDIVFAGGGEELCWEMACE
FDAMGALSTKYNDTPEKASRTYDAHRDGFVIAGGGGMVVVEELEHALARG
AHIYAEIVGYGATSDGADMVAPSGEGAVRCMKMAMHGVDTPIDYLNSHGT
STPVGDVKELAAIREVFGDKSPAISATKAMTGHSLGAAGVQEAIYSLLML
EHGFIAPSINIEELDEQAAGLNIVTETTDRELTTVMSNSFGFGGTNATLV
MRKL
Ligand information
Ligand IDP4T
InChIInChI=1S/C12H12N2OS/c1-8-11(9(2)15)16-12(13-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)
InChIKeyUIIUOFPGDKBCEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1sc(Nc2ccccc2)nc1C
ACDLabs 10.04O=C(c1sc(nc1C)Nc2ccccc2)C
OpenEye OEToolkits 1.5.0Cc1c(sc(n1)Nc2ccccc2)C(=O)C
FormulaC12 H12 N2 O S
Name2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE;
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone
ChEMBLCHEMBL1235108
DrugBankDB08359
ZINCZINC000000153609
PDB chain2vba Chain A Residue 1405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vba Structure-Assisted Discovery of an Aminothiazole Derivative as a Lead Molecule for Inhibition of Bacterial Fatty-Acid Synthesis.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		A162 C163 F201 M204 F229 L335 F392
Binding residue
(residue number reindexed from 1)		A162 C163 F201 M204 F229 L335 F392
Annotation score1
Binding affinityMOAD: Kd=25uM
PDBbind-CN: -logKd/Ki=4.60,Kd=25uM
Enzymatic activity
Catalytic site (original residue number in PDB) C163 H298 E309 K328 H333 F390 F392
Catalytic site (residue number reindexed from 1) C163 H298 E309 K328 H333 F390 F392
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:2vba, PDBe:2vba, PDBj:2vba
PDBsum2vba
PubMed18084068
UniProtP0A953|FABB_ECOLI 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=fabB)

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