Structure of PDB 1a0i Chain A Binding Site BS01

Receptor Information
>1a0i Chain A (length=332) Species: 10760 (Escherichia phage T7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNIKTNPFKAVSFVESAIKKALDNAGYLIAEIKYDGVRGNICVDNTANSY
WLSRVSKTIPALEHLNGFDVRWKRLLNDDRCFYKDGFMLDGELMVKGVDF
NTGSGLLRTKWTDTKNQEFHRKKDKVPFKLHTGHLHIKLYAILPLHIVES
GEDCDVMTLLMQEHVKNMLPLLQEYFPEIEWQAAESYEVYDMVELQQLYE
QKRAEGHEGLIVKDPMCIYKRGKKSGWWKMKPENEADGIIQGLVWGTKGL
ANEGKVIGFEVLLESGRLVNATNISRALMDEFTETVKEATLSQWGFFDAC
TINPYDGWACQISYMEETPDGSLRHPSFVMFR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain1a0i Chain A Residue 1 [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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PDB1a0i Crystal structure of an ATP-dependent DNA ligase from bacteriophage T7.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I33 K34 Y35 R39 R55 E93 Y149 I220 K222 W236 K238
Binding residue
(residue number reindexed from 1)		I32 K33 Y34 R38 R54 E92 Y140 I211 K213 W227 K229
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K34 K238 K240
Catalytic site (residue number reindexed from 1) K33 K229 K231
Enzyme Commision number 6.5.1.1: DNA ligase (ATP).
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003690 double-stranded DNA binding
GO:0003909 DNA ligase activity
GO:0003910 DNA ligase (ATP) activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006260 DNA replication
GO:0006266 DNA ligation
GO:0006281 DNA repair
GO:0006310 DNA recombination

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1a0i, PDBe:1a0i, PDBj:1a0i
PDBsum1a0i
PubMed8653795
UniProtP00969|DNLI_BPT7 DNA ligase (Gene Name=1.3)

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