Structure of PDB 8tqg Chain A Binding Site BS01

Receptor Information
>8tqg 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 IDJR0
InChIInChI=1S/C34H39N7O5/c1-22-19-27(31(42)35-21-23-7-5-4-6-8-23)38-34(36-22)41-13-11-24(12-14-41)32(43)39-15-17-40(18-16-39)33(44)28-20-25-26(37-28)9-10-29(45-2)30(25)46-3/h4-10,19-20,24,37H,11-18,21H2,1-3H3,(H,35,42)
InChIKeyPJHZEAWAAMNJHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1ccccc1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH]1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3)C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6ccccc6
CACTVS 3.385COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NCc6ccccc6
FormulaC34 H39 N7 O5
NameN-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8tqg 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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PDB8tqg Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S1533 V1537 A1561 V1562 R1563 R1578 W1579 Y1582 Y1637 N1640 R1641 D1644 I1648 Y1663 A1667 F1670 Y1674 W1683 Y1686
Binding residue
(residue number reindexed from 1)		S83 V87 A111 V112 R113 R128 W129 Y132 Y187 N190 R191 D194 I198 Y213 A217 F220 Y224 W233 Y236
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:8tqg, PDBe:8tqg, PDBj:8tqg
PDBsum8tqg
PubMed38577994
UniProtI6X8D2|PKS13_MYCTU Polyketide synthase Pks13 (Gene Name=pks13)

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