Structure of PDB 7vjt Chain A Binding Site BS01

Receptor Information
>7vjt Chain A (length=278) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYG
FERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRL
GKDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPY
EQLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQ
PYDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEH
IQAIDEPIIAKVGEHMSRALGQIEADRT
Ligand information
Ligand ID7IJ
InChIInChI=1S/C21H19NO5/c23-12-4-5-13-17(10-12)27-21(25)19-18-14(11-22-8-2-1-3-9-22)15(24)6-7-16(18)26-20(13)19/h4-7,10,23-24H,1-3,8-9,11H2
InChIKeySORWCEYAEWEEFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OC(=O)c3c2oc4c3c(c(cc4)O)CN5CCCCC5
FormulaC21 H19 N O5
Name3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
ChEMBLCHEMBL4527696
DrugBank
ZINC
PDB chain7vjt 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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PDB7vjt Structure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		F1585 Q1633 S1636 Y1637 N1640 I1643 D1644 A1667 F1670 Y1674
Binding residue
(residue number reindexed from 1)		F136 Q184 S187 Y188 N191 I194 D195 A218 F221 Y225
Annotation score1
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:7vjt, PDBe:7vjt, PDBj:7vjt
PDBsum7vjt
PubMed36174223
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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