Structure of PDB 5v42 Chain A Binding Site BS01

Receptor Information
>5v42 Chain A (length=268) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERV
EGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDV
RFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVPAIPYEQLEEL
DDEGQVRFVLDAVSQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYM
ADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIA
KVGEHMSRALGQIEADRT
Ligand information
Ligand IDI66
InChIInChI=1S/C22H23NO4/c1-2-26-22(25)20-19-16(14-23-12-6-7-13-23)17(24)10-11-18(19)27-21(20)15-8-4-3-5-9-15/h3-5,8-11,24H,2,6-7,12-14H2,1H3
InChIKeyVIMMVCAKDVTEMS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCCC3)O)oc1c4ccccc4
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCCC3)c12)c4ccccc4
ACDLabs 12.01O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN4CCCC4
FormulaC22 H23 N O4
Nameethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate
ChEMBLCHEMBL1586798
DrugBank
ZINCZINC000002667116
PDB chain5v42 Chain A 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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PDB5v42 Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Resolution1.987 Å
Binding residue
(original residue number in PDB)		S1636 Y1637 N1640 D1644 F1670 Y1674
Binding residue
(residue number reindexed from 1)		S177 Y178 N181 D185 F211 Y215
Annotation score1
Binding affinityMOAD: ic50=0.24uM
PDBbind-CN: -logKd/Ki=6.62,IC50=0.24uM
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:5v42, PDBe:5v42, PDBj:5v42
PDBsum5v42
PubMed28669536
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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