Structure of PDB 8e23 Chain A Binding Site BS04

Receptor Information
>8e23 Chain A (length=637) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRSLTSSKTGFPIKG
CDDTLVVGLAVCWGGRDAYYFSLQKESLDPSLTLKDRMWYLQSCLRKEKE
CSVVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIV
TSFLPHELPLLEGMETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQ
LNSLLQKENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAK
LDAIETQAYQLAGHSFSFTSSDDIAEVLFLELKLPPNREQFSTSKDVLNK
LKALHPLPGLILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSH
TATGRITFTEPNIQNVPRDFEIKMFSISMRHAFVPFPGGSILAADYSQLE
LRILAHLSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQI
CYGIIYGMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCK
RDGFVQTILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIAT
VNIQKQLETFHSTFKSHGHREGMCPIRGGFFILQLHDELLYEVAEEDVVQ
VAQIVKNEMESAVKLSVKLKVKVKIGASWGELKDFDV
Ligand information
Ligand IDUAF
InChIInChI=1S/C16H14F3N3S/c1-21(11-6-3-2-4-7-11)14(23)10-22-15(16(17,18)19)12-8-5-9-13(12)20-22/h2-9,20H,10H2,1H3
InChIKeyHKIQFXYWIJQJAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(=S)Cn1[nH]c2cccc2c1C(F)(F)F)c3ccccc3
OpenEye OEToolkits 2.0.7CN(c1ccccc1)C(=S)Cn2c(c-3cccc3[nH]2)C(F)(F)F
ACDLabs 12.01FC(F)(F)C1=C2C=CC=C2NN1CC(=S)N(C)c1ccccc1
FormulaC16 H14 F3 N3 S
NameN-methyl-N-phenyl[(3aM)-3-(trifluoromethyl)cyclopenta[c]pyrazol-2(1H)-yl]ethanethioamide
ChEMBL
DrugBank
ZINC
PDB chain8e23 Chain A Residue 2602 [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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PDB8e23 Identification of RP-6685 , an Orally Bioavailable Compound that Inhibits the DNA Polymerase Activity of Pol theta.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		L2348 I2362 C2386 M2402 Y2412 F2416 R2419 Y2420
Binding residue
(residue number reindexed from 1)		L413 I427 C451 M467 Y477 F481 R484 Y485
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:8e23, PDBe:8e23, PDBj:8e23
PDBsum8e23
PubMed36126059
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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