Structure of PDB 8fog Chain A Binding Site BS03

Receptor Information
>8fog 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 chain8fog 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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PDB8fog Crystal structure of human DNA polymerase eta incorporating dITP across dT
Resolution2.29 Å
Binding residue
(original residue number in PDB)		D13 M14 C16 F18 Y52 R55 R61 D115 K231
Binding residue
(residue number reindexed from 1)		D12 M13 C15 F17 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
View graph for
Biological Process
External links
PDB RCSB:8fog, PDBe:8fog, PDBj:8fog
PDBsum8fog
PubMed
UniProtQ9Y253|POLH_HUMAN DNA polymerase eta (Gene Name=POLH)

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