Structure of PDB 3fng Chain A Binding Site BS02

Receptor Information
>3fng Chain A (length=268) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand IDJPL
InChIInChI=1S/C19H20Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h6-9,11-13,22H,1-5,10H2
InChIKeyAUJNRGORQMIJCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC2CCCCC2)O)Oc3ccc(cc3Cl)Cl
ACDLabs 12.01c3(O)c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3
FormulaC19 H20 Cl2 O2
Name5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
ChEMBLCHEMBL428260
DrugBank
ZINCZINC000029061284
PDB chain3fng Chain A Residue 400 [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]
PDB3fng Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 F149 Y158 M161 A198 M199
Binding residue
(residue number reindexed from 1)		G95 F96 M97 F148 Y157 M160 A197 M198
Annotation score1
Binding affinityMOAD: ic50=110nM
BindingDB: IC50=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y157 K164
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:3fng, PDBe:3fng, PDBj:3fng
PDBsum3fng
PubMed19130456
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

[Back to BioLiP]