Structure of PDB 5oit Chain F Binding Site BS01

Receptor Information
>5oit Chain F (length=268) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand ID9WH
InChIInChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)
InChIKeyZALOIVVPVGDBJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F)N
CACTVS 3.385Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
FormulaC17 H16 Cl F N8 S
Name5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
ChEMBL
DrugBank
ZINC
PDB chain5oit Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oit Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		F97 M98 M103 G104 F149 Y158 M161 M199 I202
Binding residue
(residue number reindexed from 1)		F96 M97 M102 G103 F148 Y157 M160 M198 I201
Annotation score1
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:5oit, PDBe:5oit, PDBj:5oit
PDBsum5oit
PubMed29399991
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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