Structure of PDB 8gd7 Chain A Binding Site BS03

Receptor Information

>8gd7 Chain A (length=631) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIRSGDDTLVVGLAVCW
GGRDAYYFSLGLDPSLTLKDRMWYLQSCLRKESDKECSVVIYDFIQSYKI
LLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTSFLPHELPLLEGM
ETSQGIQSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQKENLQDVF
RKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIETQAYQLAGH
SFSFTSSDDIAEVLFLELKLPPGGQFSTSKDVLNKLKALHPLPGLILEWR
RITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTEPNIQN
VPRDFEIKMGGSGGMPFSISMRHAFVPFPGGSILAADYSQLELRILAHLS
HDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIYGM
GAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQTI
LGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQLE
TFHSTFKSHGHREGMLQCPIRGGFFILQLHDELLYEVAEEDVVQVAQIVK
NEMESAVKLSVKLKVKVKIGASWGELKDFDV

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

8gd7 Chain A Residue 2601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8gd7 Discovery of a small-molecule inhibitor that traps Pol theta on DNA and synergizes with PARP inhibitors.
Resolution	3.24 Å
Binding residue (original residue number in PDB)	D2330 D2540
Binding residue (residue number reindexed from 1)	D387 D581
Annotation score	1

External links

PDB	RCSB:8gd7, PDBe:8gd7, PDBj:8gd7
PDBsum	8gd7
PubMed	38580648
UniProt	O75417\|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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