Structure of PDB 2wge Chain A Binding Site BS01

Receptor Information
>2wge Chain A (length=415) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQPSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFV
TKWDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSP
EVDPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAA
AVIGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGP
IEALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETE
EHAKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLS
PADIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVG
ALESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNS
FGFGGHNVALAFGRY
Ligand information
Ligand IDTLM
InChIInChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
InChIKeySYQNUQSGEWNWKV-XUIVZRPNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C
OpenEye OEToolkits 1.5.0CC1=C([C@@](SC1=O)(C)\C=C(/C)\C=C)O
OpenEye OEToolkits 1.5.0CC1=C(C(SC1=O)(C)C=C(C)C=C)O
ACDLabs 10.04O=C1SC(/C=C(/C=C)C)(C(O)=C1C)C
CACTVS 3.341CC(C=C)=C[C]1(C)SC(=O)C(=C1O)C
FormulaC11 H14 O2 S
NameTHIOLACTOMYCIN;
4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE
ChEMBLCHEMBL399043
DrugBankDB04302
ZINCZINC000004099011
PDB chain2wge Chain A Residue 1424 [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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PDB2wge Crystal Structures of Mycobacterium Tuberculosis Kasa Show Mode of Action within Cell Wall Biosynthesis and its Inhibition by Thiolactomycin
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C171 V278 A279 P280 H311 T313 H345 F402 G403 F404
Binding residue
(residue number reindexed from 1)		C170 V277 A278 P279 H310 T312 H344 F401 G402 F403
Annotation score1
Binding affinityBindingDB: Kd=2.260e+5nM
Enzymatic activity
Catalytic site (original residue number in PDB) C171 H311 E322 K340 H345 F402 F404
Catalytic site (residue number reindexed from 1) C170 H310 E321 K339 H344 F401 F403
Enzyme Commision number 2.3.1.293: meromycolic acid 3-oxoacyl-(acyl carrier protein) synthase I.
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:0042802 identical protein binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0019367 fatty acid elongation, saturated fatty acid
GO:0030497 fatty acid elongation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wge, PDBe:2wge, PDBj:2wge
PDBsum2wge
PubMed19604480
UniProtP9WQD9|KASA_MYCTU 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=kasA)

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