Structure of PDB 8q17 Chain A Binding Site BS01

Receptor Information
>8q17 Chain A (length=277) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDGFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGF
ERVEGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLG
KDVRFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAIPYE
QLEELDDEGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQP
YDGHVTLYMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHI
QAIDEPIIAKVGEHMSRALGQIEADRT
Ligand information
Ligand IDIL8
InChIInChI=1S/C23H24N4O5/c1-30-18-9-8-17(14-19(18)31-2)20-25-22(32-26-20)21(28)24-11-10-15-4-6-16(7-5-15)23(29)27-12-3-13-27/h4-9,14H,3,10-13H2,1-2H3,(H,24,28)
InChIKeyGCZJCDQGYPXFCY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)c2nc(on2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4
CACTVS 3.385COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4
FormulaC23 H24 N4 O5
Name~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8q17 Chain A Residue 1804 [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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PDB8q17 Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		S1533 V1537 A1561 V1562 R1563 I1643 Y1663 H1664 A1667 F1670 Y1674 G1682 W1683
Binding residue
(residue number reindexed from 1)		S83 V87 A111 V112 R113 I193 Y213 H214 A217 F220 Y224 G232 W233
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:8q17, PDBe:8q17, PDBj:8q17
PDBsum8q17
PubMed37948640
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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