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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 ID JPL InChI InChI=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 InChIKey AUJNRGORQMIJCP-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl OpenEye OEToolkits 1.7.6 c1cc(c(cc1CC2CCCCC2)O)Oc3ccc(cc3Cl)Cl ACDLabs 12.01 c3(O)c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3 Formula C19 H20 Cl2 O2 Name 5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol ChEMBL CHEMBL428260 DrugBank ZINC ZINC000029061284 PDB chain 3fng Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 3fng Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis. Resolution 1.97 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 score 1 Binding affinity MOAD: 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

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