Structure of PDB 2x22 Chain A Binding Site BS02

Receptor Information
>2x22 Chain A (length=268) Species: 83332 (Mycobacterium tuberculosis H37Rv) [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 IDTCU
InChIInChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
InChIKeyKSWHNTPMGZKIOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC
OpenEye OEToolkits 1.6.1CCCCCCc1ccc(c(c1)O)Oc2ccccc2C
CACTVS 3.352CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
FormulaC19 H24 O2
Name5-HEXYL-2-(2-METHYLPHENOXY)PHENOL;
2-(O-TOLYLOXY)-5-HEXYLPHENOL
ChEMBLCHEMBL1236225
DrugBank
ZINCZINC000058632782
PDB chain2x22 Chain A Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x22 A Slow, Tight Binding Inhibitor of Inha, the Enoyl-Acyl Carrier Protein Reductase from Mycobacterium Tuberculosis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 Y158 M161 A198 I202 V203
Binding residue
(residue number reindexed from 1)		G95 F96 F148 Y157 M160 A197 I201 V202
Annotation score1
Binding affinityMOAD: Ki=7.8nM
BindingDB: Ki=913nM,IC50=51nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2x22, PDBe:2x22, PDBj:2x22
PDBsum2x22
PubMed20200152
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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