Structure of PDB 7zx1 Chain BBB Binding Site BS04

Receptor Information
>7zx1 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 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 chain7zx1 Chain BBB 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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PDB7zx1 Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
Resolution2.829 Å
Binding residue
(original residue number in PDB)		R2241 D2330 Q2333 E2335 F2359 R2379 K2383 Y2387 D2540
Binding residue
(residue number reindexed from 1)		R345 D389 Q392 E394 F418 R438 K442 Y446 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7zx1, PDBe:7zx1, PDBj:7zx1
PDBsum7zx1
PubMed36200480
UniProtO75417|DPOLQ_HUMAN DNA polymerase theta (Gene Name=POLQ)

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