Structure of PDB 5ois Chain B Binding Site BS01

Receptor Information
>5ois Chain B (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 ID9WK
InChIInChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)
InChIKeyHOVSFDUYYXXWGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)N
CACTVS 3.385Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
FormulaC19 H18 Cl F N4 O
Name4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain5ois Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ois Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 M103 M161 A198
Binding residue
(residue number reindexed from 1)		G95 F96 M97 M102 M160 A197
Annotation score1
Binding affinityMOAD: ic50=500nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ois, PDBe:5ois, PDBj:5ois
PDBsum5ois
PubMed29399991
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

[Back to BioLiP]