Structure of PDB 5v3y Chain B Binding Site BS01

Receptor Information
>5v3y Chain B (length=273) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDGFVRTLRARPGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERV
EGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDV
RFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYEQLE
ELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDG
HVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAI
DEPIIAKVGEHMSRALGQIEADR
Ligand information
Ligand ID5V8
InChIInChI=1S/C22H24N2O4/c1-23-22(27)20-19-16(13-24-11-3-2-4-12-24)17(26)9-10-18(19)28-21(20)14-5-7-15(25)8-6-14/h5-10,25-26H,2-4,11-13H2,1H3,(H,23,27)
InChIKeyPQGCMFVNJWTUFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNC(=O)c1c2c(ccc(c2CN3CCCCC3)O)oc1c4ccc(cc4)O
CACTVS 3.385CNC(=O)c1c(oc2ccc(O)c(CN3CCCCC3)c12)c4ccc(O)cc4
FormulaC22 H24 N2 O4
Name2-(4-hydroxyphenyl)-~{N}-methyl-5-oxidanyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
ChEMBLCHEMBL4443524
DrugBank
ZINC
PDB chain5v3y Chain B Residue 1801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5v3y Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y1582 Q1633 S1636 Y1637 N1640 D1644 Y1663 D1666 A1667 F1670 Y1674
Binding residue
(residue number reindexed from 1)		Y129 Q180 S183 Y184 N187 D191 Y210 D213 A214 F217 Y221
Annotation score1
Binding affinityMOAD: ic50=0.19uM
BindingDB: IC50=0.190000nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
Gene Ontology
Biological Process
GO:0009058 biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:5v3y, PDBe:5v3y, PDBj:5v3y
PDBsum5v3y
PubMed28669536
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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