Structure of PDB 3gv5 Chain B Binding Site BS05

Receptor Information
>3gv5 Chain B (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVIVHVDLDCFYAQVEMISNPELKDKPLGVQQKYLVVTCNYEARKLGVKK
LMNVRDAKEKCPQLVLVNGEDLTRYREMSYKVTELLEEFSPVVERLGFDE
NFVDLTEMVEKRLQQLQSDELSAVTVSGHVYNNQSINLLDVLHIRLLVGS
QIAAEMREAMYNQLGLTGCAGVASNKLLAKLVSGVFKPNQQTVLLPESCQ
HLIHSLNHIKEIPGIGYKTAKCLEALGINSVRDLQTFSPKILEKELGISV
AQRIQKLSFGEDNSPVILSGPPQSFSEEDSFKKCSSEVEAKNKIEELLAS
LLNRVCQDGRKPHTVRLIIRRYSGRESRQCPIPSHVIQKLNYDVMTPMVD
ILMKLFRNMVNVKMPFHLTLLSVCFCNLK
Ligand information
Ligand IDADI
InChIInChI=1S/C10H15N5O8P2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(22-7)3-21-25(19,20)23-24(16,17)18/h4-7H,1-3H2,(H,19,20)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKeyQYFSANXOEHYVFG-NKWVEPMBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P@](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O3
FormulaC10 H15 N5 O8 P2
Name2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain3gv5 Chain B Residue 425 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gv5 Structural basis of error-prone replication and stalling at a thymine base by human DNA polymerase iota
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D36 C37 F38 T65 R71 K77
Binding residue
(residue number reindexed from 1)		D9 C10 F11 T38 R44 K50
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003684 damaged DNA binding
GO:0003887 DNA-directed DNA polymerase activity
Biological Process
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gv5, PDBe:3gv5, PDBj:3gv5
PDBsum3gv5
PubMed19440206
UniProtQ9UNA4|POLI_HUMAN DNA polymerase iota (Gene Name=POLI)

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