Structure of PDB 5v40 Chain A Binding Site BS01

Receptor Information
>5v40 Chain A (length=273) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFE
RVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGK
DVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFVTIPAIPYEQL
EELDDEGQVRFVLDAVSQVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGH
VTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAID
EPIIAKVGEHMSRALGQIEADRT
Ligand information
Ligand IDJS1
InChIInChI=1S/C20H21NO4/c1-4-24-20(23)18-17-14(12-21(2)3)15(22)10-11-16(17)25-19(18)13-8-6-5-7-9-13/h5-11,22H,4,12H2,1-3H3
InChIKeyJXUHSUSCLWIKEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3ccccc3
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN(C)C)O)oc1c3ccccc3
ACDLabs 12.01O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)CN(C)C
FormulaC20 H21 N O4
Nameethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
ChEMBLCHEMBL1327799
DrugBank
ZINCZINC000000048956
PDB chain5v40 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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PDB5v40 Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Resolution1.991 Å
Binding residue
(original residue number in PDB)		Q1633 S1636 Y1637 N1640 D1644 A1667 F1670 Y1674
Binding residue
(residue number reindexed from 1)		Q179 S182 Y183 N186 D190 A213 F216 Y220
Annotation score1
Binding affinityMOAD: ic50=1.57uM
PDBbind-CN: -logKd/Ki=5.80,IC50=1.57uM
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:5v40, PDBe:5v40, PDBj:5v40
PDBsum5v40
PubMed28669536
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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