Structure of PDB 5v41 Chain A Binding Site BS01

Receptor Information
>5v41 Chain A (length=272) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFER
VEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKD
VRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVPAIPYEQLEE
LDDEGQVRFVLDAVSQSVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHV
TLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDE
PIIAKVGEHMSRALGQIEADRT
Ligand information
Ligand IDJ24
InChIInChI=1S/C22H23NO5/c1-2-27-22(25)20-19-16(14-23-10-12-26-13-11-23)17(24)8-9-18(19)28-21(20)15-6-4-3-5-7-15/h3-9,24H,2,10-14H2,1H3
InChIKeyOGXGATRCXHSTEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC)c2c3c(c(O)ccc3oc2c1ccccc1)CN4CCOCC4
CACTVS 3.385CCOC(=O)c1c(oc2ccc(O)c(CN3CCOCC3)c12)c4ccccc4
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(ccc(c2CN3CCOCC3)O)oc1c4ccccc4
FormulaC22 H23 N O5
Nameethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate
ChEMBLCHEMBL1377095
DrugBank
ZINCZINC000019593719
PDB chain5v41 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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PDB5v41 Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.
Resolution2.051 Å
Binding residue
(original residue number in PDB)		Y1582 S1636 Y1637 N1640 I1643 D1644 A1667 F1670 Y1674
Binding residue
(residue number reindexed from 1)		Y130 S181 Y182 N185 I188 D189 A212 F215 Y219
Annotation score1
Binding affinityMOAD: ic50=0.71uM
PDBbind-CN: -logKd/Ki=6.15,IC50=0.71uM
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:5v41, PDBe:5v41, PDBj:5v41
PDBsum5v41
PubMed28669536
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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