Structure of PDB 9bp9 Chain C Binding Site BS01

Receptor Information
>9bp9 Chain C (length=741) 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
WLNAELYHTDFRPVPLLESVKVGNSIYDSSMKLVREFEPMLQVEDHVVSL
CYETICDNHSVLLFCPSKKWCEKLADIIAREFYNLHHQAEQKELLEVMDQ
LRRLPSGLDSVLQKTVPWGVAFHHAGLTFEERDIIEGAFRQGLIRVLAAT
STLSSGVNLPARRVIIRTPIFGGRPLDILTYKQMVGRAGRKGVDTVGESI
LICKNSEKSKGIALLQGSLKPVRSCLVTGSMIRAILEIIVGGVASTSQDM
HTYAACTFLAASMGAIEACVMWLLENEFIQSTEKVYHPTHLGSATLSSSL
SPADTLDIFADLQRAMKGFVLENDLHILYLVTPMFEDWTTIDWYRFFCLW
EKLPTSMKRVAELVGVEEGFLARCVKGKQHRQMAIHKRFFTSLVLLDLIS
EVPLREINQKYGCNRGQIQSLQQSAAVYAGMITVFSNRLGWHNMELLLSQ
FQKRLTFGIQRELCDLVRVSLLNAQRARVLYASGFHTVADLARANIVEVE
VILKNAVPMRTIWVTGRKGLTEREAAALIVEEARMILQQDL
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 chain9bp9 Chain C 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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PDB9bp9 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 K206 S621 S622 V757 M761 Q782
Binding residue
(residue number reindexed from 1)		F114 E125 R126 G129 L130 R133 K139 S498 S499 V627 M631 Q652
Annotation score1
External links
PDB RCSB:9bp9, PDBe:9bp9, PDBj:9bp9
PDBsum9bp9
PubMed39143110
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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