Structure of PDB 8tqv Chain A Binding Site BS01

Receptor Information
>8tqv Chain A (length=269) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVRTLRARPEAGGKVPVFVFHPAGGSTVVYEPLLGRLPADTPMYGFERV
EGSIEERAQQYVPKLIEMQGDGPYVLVGWSLGGVLAYACAIGLRRLGKDV
RFVGLIDAVRAGEEIPQTKEEIRKRWDRYAAFAEKTFNVTIPAILEELDD
EGQVRFVLDAVSQSGVQIPAGIIEHQRTSYLDNRAIDTAQIQPYDGHVTL
YMADRYHDDAIMFEPRYAVRQPDGGWGEYVSDLEVVPIGGEHIQAIDEPI
IAKVGEHMSRALGQIEADR
Ligand information
Ligand IDJS9
InChIInChI=1S/C31H35N5O4/c1-35(20-31(14-15-31)21-38-2)30(37)23-7-5-22(6-8-23)13-16-36-19-28(33-34-36)24-9-11-27(32-18-24)26-17-25(39-3)10-12-29(26)40-4/h5-12,17-19H,13-16,20-21H2,1-4H3
InChIKeyMGTHESHOEDYGFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3)c4ccc(nc4)c5cc(ccc5OC)OC
CACTVS 3.385COCC1(CC1)CN(C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(OC)ccc5OC)cc2
ACDLabs 12.01COCC1(CC1)CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
FormulaC31 H35 N5 O4
Name4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide
ChEMBL
DrugBank
ZINC
PDB chain8tqv 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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PDB8tqv Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A1477 S1533 V1537 A1561 V1562 R1563 F1585 S1636 N1640 I1648 Y1663 D1666 A1667 F1670 Y1674 G1682 W1683 Y1686
Binding residue
(residue number reindexed from 1)		A24 S80 V84 A108 V109 R110 F132 S179 N183 I191 Y206 D209 A210 F213 Y217 G225 W226 Y229
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:8tqv, PDBe:8tqv, PDBj:8tqv
PDBsum8tqv
PubMed38577994
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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