Structure of PDB 8e24 Chain A Binding Site BS04

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 IDUA6
InChIInChI=1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2
InChIKeySCSRPWBBDHKGCX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc2)c(c1)C(F)(F)F
FormulaC23 H15 F6 N3 O
Name2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
ChEMBLCHEMBL5188048
DrugBank
ZINC
PDB chain8e24 Chain A Residue 2602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L2336 L2348 I2362 I2385 C2386 I2389 M2402 Y2412 F2416 R2419 Y2420
Binding residue
(residue number reindexed from 1)		L407 L419 I433 I456 C457 I460 M473 Y483 F487 R490 Y491
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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