Structure of PDB 9bpa Chain G Binding Site BS01

Receptor Information
>9bpa Chain G (length=739) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLLANWGLPKAVLEKYHSFGVKKMFEWQAECLLLGQVLEGKNLVYSAPT
SAGKTLVAELLILKRVLEMRKKALFILPFVSVAKEKKYYLQSLFQEVGIK
VDGYMGSTSPSRHFSSLDIAVCTIERANGLINRLIEENKMDLLGMVVVDE
LHMLGDSHRGYLLELLLTKICYITRKSASSNAVQIVGMSATLPNLELVAS
WLNAELYHTDFRPVPLLESVKVGNSIYDSSMKLVREFEPMLQVDHVVSLC
YETICDNHSVLLFCPSKKWCEKLADIIAREFYNLHHQAEQKELLEVMDQL
RRLPSGLDSVLQKTVPWGVAFHHAGLTFEERDIIEGAFRQGLIRVLAATS
TLSSGVNLPARRVIIRTPIFGGRPLDILTYKQMVGRAGRKGVDTVGESIL
ICKNSEKSKGIALLQGSLKPVRSCLVTGSMIRAILEIIVGGVASTSQDMH
TYAACTFLAASMGAIEACVMWLLENEFIQSTKVYHPTHLGSATLSSSLSP
ADTLDIFADLQRAMKGFVLENDLHILYLVTPMFEDWTTIDWYRFFCLWEK
LPTSMKRVAELVGVEEGFLARCVKGKQHRQMAIHKRFFTSLVLLDLISEV
PLREINQKYGCNRGQIQSLQQSAAVYAGMITVFSNRLGWHNMELLLSQFQ
KRLTFGIQRELCDLVRVSLLNAQRARVLYASGFHTVADLARANIVEVEVI
LKNAVPMRTIWVTGRKGLTEREAAALIVEEARMILQQDL
Ligand information
Ligand IDWCN
InChIInChI=1S/C22H17ClN4O3S/c1-29-19-5-3-2-4-17(19)16-10-11-24-12-18(16)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,25,26,28)
InChIKeyNKBJFGOHTSTLNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1c2ccncc2C(=O)Nc3nnc(s3)OCc4ccc(cc4)Cl
ACDLabs 12.01COc1ccccc1c1ccncc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
CACTVS 3.385COc1ccccc1c2ccncc2C(=O)Nc3sc(OCc4ccc(Cl)cc4)nn3
FormulaC22 H17 Cl N4 O3 S
Name(4P)-N-{5-[(4-chlorophenyl)methoxy]-1,3,4-thiadiazol-2-yl}-4-(2-methoxyphenyl)pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain9bpa Chain G Residue 901 [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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PDB9bpa Structural basis for a Pol theta helicase small-molecule inhibitor revealed by cryo-EM.
Resolution3.21 Å
Binding residue
(original residue number in PDB)		F181 E192 R193 G196 L197 R200 E204 S621 S622 V757 M761 Q782
Binding residue
(residue number reindexed from 1)		F114 E125 R126 G129 L130 R133 E137 S496 S497 V625 M629 Q650
Annotation score1
External links
PDB RCSB:9bpa, PDBe:9bpa, PDBj:9bpa
PDBsum9bpa
PubMed39143110
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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