Structure of PDB 4ebc Chain A Binding Site BS03

Receptor Information
>4ebc Chain A (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSRVIVHVDLDCFYAQVEMISNPELKDKPLGVQQKYLVVTCNYEARKLGV
KKLMNVRDAKEKCPQLVLVNGEDLTRYREMSYKVTELLEEFSPVVERLGF
DENFVDLTEMVEKRLQQLQSDELSAVTVSGHVYNNQSINLLDVLHIRLLV
GSQIAAEMREAMYNQLGLTGCAGVASNKLLAKLVSGVFKPNQQTVLLPES
CQHLIHSLNHIKEIPGIGYKTAKCLEALGINSVRDLQTFSPKILEKELGI
SVAQRIQKLSFGEDNSPVILSGPPQSFSEEDSFKKCSSEVEAKNKIEELL
ASLLNRVCQDRKPHTVRLIIRRYGRESRQCPIPSHVIQKDVMTPMVDILM
KLFRNMVNVKMPFHLTLLSVCFCNLK
Ligand information
Ligand ID0OH
InChIInChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(18)12(2-6(7)12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7+,8+,12+/m1/s1
InChIKeyZDQTYRSOYYLILG-VXDIOVFMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C]4(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]34
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3CC(C4(C3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@]4(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]34
FormulaC12 H18 N5 O11 P3
NameNorth-methanocarba-2'-deoxyadenosine triphosphate
ChEMBL
DrugBank
ZINCZINC000033505559
PDB chain4ebc 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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PDB4ebc A Nucleotide-Analogue-Induced Gain of Function Corrects the Error-Prone Nature of Human DNA Polymerase iota.
Resolution2.901 Å
Binding residue
(original residue number in PDB)		C37 F38 Y39 T65 Y68 R71 K77 L78 D126
Binding residue
(residue number reindexed from 1)		C12 F13 Y14 T40 Y43 R46 K52 L53 D101
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:4ebc, PDBe:4ebc, PDBj:4ebc
PDBsum4ebc
PubMed22632140
UniProtQ9UNA4|POLI_HUMAN DNA polymerase iota (Gene Name=POLI)

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