Structure of PDB 5oic Chain A Binding Site BS02

Receptor Information
>5oic Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand ID9VQ
InChIInChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2
InChIKeyADLULGOPZPFWPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCc1ccc(Cn2cccn2)cc1
OpenEye OEToolkits 2.0.6c1cnn(c1)Cc2ccc(cc2)CO
FormulaC11 H12 N2 O
Name[4-(pyrazol-1-ylmethyl)phenyl]methanol
ChEMBL
DrugBank
ZINCZINC000012370537
PDB chain5oic Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oic Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution1.87 Å
Binding residue
(original residue number in PDB)
F97 M98 M103 F149 Y158 M161 M199
Binding residue
(residue number reindexed from 1)
F95 M96 M101 F147 Y156 M159 M197
Annotation score1
Binding affinityMOAD: ic50<1mM
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

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Biological Process

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Cellular Component
External links
PDB RCSB:5oic, PDBe:5oic, PDBj:5oic
PDBsum5oic
PubMed29399991
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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