Structure of PDB 8fn3 Chain A Binding Site BS03

Receptor Information
>8fn3 Chain A (length=426) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVS
YEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVME
IMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLP
QGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIER
ETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIR
SLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIE
HDPVKPRQLPKTIGCSKNFPGKTALATREQVQWWLLQLAQELEERLTKDR
NDNDRVATQLVVSIRVQGDKRLSSLRRCCALTRYDAHKMSHDAFTVIKNC
NTSGIQTEWSPPLTMLFLCATKFSAS
Ligand information
Ligand IDY43
InChIInChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyUFJPAQSLHAGEBL-RRKCRQDMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=CNc23
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=CNc23
OpenEye OEToolkits 2.0.7c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC=NC2=O
OpenEye OEToolkits 2.0.7c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC=NC2=O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)n1cnc2c1NC=NC2=O
FormulaC10 H15 N4 O13 P3
Name2'-deoxyinosine 5'-triphosphate
ChEMBL
DrugBank
ZINCZINC000008217141
PDB chain8fn3 Chain A Residue 501 [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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PDB8fn3 Crystal structure of human DNA polymerase eta incorporating dITP across dC
Resolution2.17 Å
Binding residue
(original residue number in PDB)		D15 C16 F17 F18 I48 Y52 R55 R61 D115 K231
Binding residue
(residue number reindexed from 1)		D14 C15 F16 F17 I47 Y51 R54 R60 D114 K225
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
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Biological Process
External links
PDB RCSB:8fn3, PDBe:8fn3, PDBj:8fn3
PDBsum8fn3
PubMed
UniProtQ9Y253|POLH_HUMAN DNA polymerase eta (Gene Name=POLH)

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