Structure of PDB 3si8 Chain A Binding Site BS04

Receptor Information
>3si8 Chain A (length=422) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGII
AVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVE
VMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIE
GLPQGVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIE
RETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKI
RSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGI
EHDPVKPRQLPKTIGCSKNFPGKTALATREQVQWWLLQLAQELEERLTKD
RNDNDRVATQLVVSIRVQGDKRLSSLRRCCALTRYDAHKMSHDAFTVIKN
CNIQTEWSPPLTMLFLCATKFS
Ligand information
Ligand ID3D1
InChIInChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKeyOLXZPDWKRNYJJZ-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
FormulaC10 H13 N5 O3
Name(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol;
2'-DEOXYADENOSINE
ChEMBLCHEMBL449329
DrugBank
ZINCZINC000001081581
PDB chain3si8 Chain A Residue 438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3si8 Structure and mechanism of human DNA polymerase eta.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S257 K293 N294 W297
Binding residue
(residue number reindexed from 1)		S252 K288 N289 W292
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003684 damaged DNA binding
Biological Process
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3si8, PDBe:3si8, PDBj:3si8
PDBsum3si8
PubMed20577208
UniProtQ9Y253|POLH_HUMAN DNA polymerase eta (Gene Name=POLH)

[Back to BioLiP]