Structure of PDB 7m7v Chain A Binding Site BS01

Receptor Information
>7m7v Chain A (length=267) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERV
EGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDV
RFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNPAIPYEQLEELD
DEGQVRFVLDAVSQSIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTLYM
ADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPIIA
KVGEHMSRALGQIEADR
Ligand information
Ligand IDZ3J
InChIInChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(10-25-9-8-23(11-25)12-29-13-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28)
InChIKeyVXMQXQJRVCOGAY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c12)c5ccc(O)cc5
OpenEye OEToolkits 2.0.7CNC(=O)c1c2c(ccc(c2CN3CCC4(C3)COC4)O)oc1c5ccc(cc5)O
ACDLabs 12.01CNC(=O)c1c2c(oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2
FormulaC23 H24 N2 O5
Name5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
ChEMBLCHEMBL5079632
DrugBank
ZINC
PDB chain7m7v 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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PDB7m7v Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y1582 S1636 Y1637 N1640 D1644 Y1663 F1670 Y1674
Binding residue
(residue number reindexed from 1)		Y129 S177 Y178 N181 D185 Y204 F211 Y215
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:7m7v, PDBe:7m7v, PDBj:7m7v
PDBsum7m7v
PubMed34910486
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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