Structure of PDB 7zx0 Chain BBB Binding Site BS03

Receptor Information
>7zx0 Chain BBB (length=629) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSIIDVASDQNLFQTFIKEWRCKKRFSISLACEKIIRDDGFPIKGCDDT
LVVGLAVCWGGRDAYYFSLQKESLDPSLTLKDRMWYLQSCLRKESDKECS
VVIYDFIQSYKILLLSCGISLEQSYEDPKVACWLLDPDSQEPTLHSIVTS
FLPHELPLLEGMETSSLGLNAGSEHSGRYRASVESILIFNSMNQLNSLLQ
KENLQDVFRKVEMPSQYCLALLELNGIGFSTAECESQKHIMQAKLDAIET
QAYQLAGHSFSFTSSDDIAEVLFLELKLPPFSTSKDVLNKLKALHPLPGL
ILEWRRITNAITKVVFPLQREKCLNPFLGMERIYPVSQSHTATGRITFTE
PNIQNVPRDFEIKMGGMPFSISMRHAFVPFPGGSILAADYSQLELRILAH
LSHDRRLIQVLNTGADVFRSIAAEWKMIEPESVGDDLRQQAKQICYGIIY
GMGAKSLGEQMGIKENDAACYIDSFKSRYTGINQFMTETVKNCKRDGFVQ
TILGRRRYLPGIKDNNPYRKAHAERQAINTIVQGSAADIVKIATVNIQKQ
LETFHSTFKSHGHRECPIRGGFFILQLHDELLYEVAEEDVVQVAQIVKNE
MESAVKLSVKLKVKVKIGASWGELKDFDV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain7zx0 Chain BBB Residue 2601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zx0 Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		D2330 Y2331 D2540
Binding residue
(residue number reindexed from 1)		D389 Y390 D579
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7zx0, PDBe:7zx0, PDBj:7zx0
PDBsum7zx0
PubMed36200480
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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