Structure of PDB 5oip Chain A Binding Site BS02

Receptor Information
>5oip 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]
AGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand ID9WE
InChIInChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23)
InChIKeyGHIMGULMAMLLAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNC(=O)NC2CCN(CC2)c3ncccn3
FormulaC16 H20 N6 O
Name1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
ChEMBL
DrugBank
ZINCZINC000044946396
PDB chain5oip Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5oip Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 M103 F149 Y158 P193 M199 E219
Binding residue
(residue number reindexed from 1)		G95 F96 M97 M102 F148 Y157 P192 M198 E218
Annotation score1
Binding affinityMOAD: ic50=79uM
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5oip, PDBe:5oip, PDBj:5oip
PDBsum5oip
PubMed29399991
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

[Back to BioLiP]