Structure of PDB 5ld8 Chain B Binding Site BS01

Receptor Information
>5ld8 Chain B (length=413) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSTANGGFPSVVVTAVTATTSISPDIESTWKGLLAGESGIHALEDEFVTK
WDLAVKIGGHLKDPVDSHMGRLDMRRMSYVQRMGKLLGGQLWESAGSPEV
DPDRFAVVVGTGLGGAERIVESYDLMNAGGPRKVSPLAVQMIMPNGAAAV
IGLQLGARAGVMTPVSACSSGSEAIAHAWRQIVMGDADVAVCGGVEGPIE
ALPIAAFSMMRAMSTRNDEPERASRPFDKDRDGFVFGEAGALMLIETEEH
AKARGAKPLARLLGAGITSDAFHMVAPAADGVRAGRAMTRSLELAGLSPA
DIDHVNAHGTATPIGDAAEANAIRVAGCDQAAVYAPKSALGHSIGAVGAL
ESVLTVLTLRDGVIPPTLNYETPDPEIDLDVVAGEPRYGDYRYAVNNSFG
FGGHNVALAFGRY
Ligand information
Ligand ID6U5
InChIInChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyDDWBORAVXJGWPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCCCS(=O)(=O)Nc1ccc2cnn(c2c1)C
CACTVS 3.385CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1
FormulaC12 H17 N3 O2 S
Name~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
ChEMBLCHEMBL2098221
DrugBank
ZINCZINC000084687307
PDB chain5ld8 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ld8 Identification of KasA as the cellular target of an anti-tubercular scaffold.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		E120 E199 G200 P201 P206 F239
Binding residue
(residue number reindexed from 1)		E117 E196 G197 P198 P203 F236
Annotation score1
Binding affinityMOAD: Kd=9nM
PDBbind-CN: -logKd/Ki=8.05,Kd=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) C171 H311 E322 K340 H345 F402 F404
Catalytic site (residue number reindexed from 1) C168 H308 E319 K337 H342 F399 F401
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ld8, PDBe:5ld8, PDBj:5ld8
PDBsum5ld8
PubMed27581223
UniProtP9WQD9|KASA_MYCTU 3-oxoacyl-[acyl-carrier-protein] synthase 1 (Gene Name=kasA)

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