Structure of PDB 6sql Chain A Binding Site BS02

Receptor Information
>6sql Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand IDLTK
InChIInChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3
InChIKeyOMVVAHZLDYMIPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2cc(ccc2sc1S(=O)(=O)Nc3cccc(c3)CN)Cl
CACTVS 3.385Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3
FormulaC16 H15 Cl N2 O2 S2
Name~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide
ChEMBLCHEMBL4435863
DrugBank
ZINC
PDB chain6sql Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sql Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		G96 M103 F149 Y158 M161 I215
Binding residue
(residue number reindexed from 1)		G94 M101 F147 Y156 M159 I213
Annotation score1
Binding affinityMOAD: ic50=310nM
BindingDB: IC50=310nM
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0046677 response to antibiotic
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6sql, PDBe:6sql, PDBj:6sql
PDBsum6sql
PubMed32240584
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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