Structure of PDB 5oic Chain A Binding Site BS02
Receptor Information
>5oic Chain A (length=267) Species:
83332
(Mycobacterium tuberculosis H37Rv) [
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GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand ID
9VQ
InChI
InChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2
InChIKey
ADLULGOPZPFWPA-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
OCc1ccc(Cn2cccn2)cc1
OpenEye OEToolkits 2.0.6
c1cnn(c1)Cc2ccc(cc2)CO
Formula
C11 H12 N2 O
Name
[4-(pyrazol-1-ylmethyl)phenyl]methanol
ChEMBL
DrugBank
ZINC
ZINC000012370537
PDB chain
5oic Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
5oic
Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution
1.87 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 score
1
Binding affinity
MOAD
: 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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5oic
,
PDBe:5oic
,
PDBj:5oic
PDBsum
5oic
PubMed
29399991
UniProt
P9WGR1
|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)
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