Structure of PDB 8e24 Chain A Binding Site BS03

Receptor Information
>8e24 Chain A (length=644) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRSLTSSKTGFPIK
GCDDTLVVGLAVCWGGRDAYYFSLQKESLDPSLTLKDRMWYLQSCLRKES
DKECSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLH
SIVTSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNS
MNQLNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIM
QAKLDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPNTSKDVLNKLK
AHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTAT
GRITFTEPNIQNVPRDFEIKMPTLADRGMPFSISMRHAFVPFPGGSILAA
DYSQLELRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLR
QQAKQICYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTE
TVKNCKRDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAAD
IVKIATVNIQKQLETFHSTFKSHGHREGMLFCPIRGGFFILQLHDELLYE
VAEEDVVQVAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFD
Ligand information
Ligand IDDG3
InChIInChI=1S/C10H16N5O12P3/c11-10-13-8-7(9(16)14-10)12-4-15(8)6-2-1-5(25-6)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h4-6H,1-3H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,16)/t5-,6+/m0/s1
InChIKeyHDRRAMINWIWTNU-NTSWFWBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O12 P3
Name2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL54224
DrugBank
ZINCZINC000013516810
PDB chain8e24 Chain A Residue 2601 [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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PDB8e24 Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		R2241 Q2333 E2335 F2359 R2379 K2383 Y2387 D2540
Binding residue
(residue number reindexed from 1)		R352 Q404 E406 F430 R450 K454 Y458 D595
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8e24, PDBe:8e24, PDBj:8e24
PDBsum8e24
PubMed36126059
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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