Structure of PDB 5oif Chain B Binding Site BS02

Receptor Information
>5oif Chain B (length=250) 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
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRAQIQLLE
EGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
Ligand information
Ligand ID9W5
InChIInChI=1S/C11H13N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3
InChIKeyWRHZMJSDCJXWDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)Cc2ccccc2)N
CACTVS 3.385Cc1cc(N)n(Cc2ccccc2)n1
FormulaC11 H13 N3
Name5-methyl-2-(phenylmethyl)pyrazol-3-amine
ChEMBL
DrugBank
ZINCZINC000000249581
PDB chain5oif Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oif Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		F97 M103
Binding residue
(residue number reindexed from 1)		F95 M101
Annotation score1
Binding affinityMOAD: ic50=500uM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5oif, PDBe:5oif, PDBj:5oif
PDBsum5oif
PubMed29399991
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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