Structure of PDB 5cpf Chain B Binding Site BS02

Receptor Information
>5cpf Chain B (length=267) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQAQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand ID53K
InChIInChI=1S/C22H19N3O2/c1-16-7-5-6-10-21(16)27-22-12-11-17(13-20(22)26)14-25-15-19(23-24-25)18-8-3-2-4-9-18/h2-13,15,26H,14H2,1H3
InChIKeyRXXUNJCEEGMOQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1Oc2ccc(cc2O)Cn3cc(nn3)c4ccccc4
CACTVS 3.385Cc1ccccc1Oc2ccc(Cn3cc(nn3)c4ccccc4)cc2O
ACDLabs 12.01n2(cc(c1ccccc1)nn2)Cc3ccc(c(c3)O)Oc4ccccc4C
FormulaC22 H19 N3 O2
Name2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol
ChEMBLCHEMBL4168222
DrugBank
ZINCZINC000263621011
PDB chain5cpf Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cpf Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.
Resolution3.409 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 M155 P156 A157 Y158 M161 A198 M199 L218
Binding residue
(residue number reindexed from 1)		G94 F95 F147 M153 P154 A155 Y156 M159 A196 M197 L216
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y156 K163
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:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:5cpf, PDBe:5cpf, PDBj:5cpf
PDBsum5cpf
PubMed26147157
UniProtP9WGR0|INHA_MYCTO Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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