Structure of PDB 2ga9 Chain D Binding Site BS04

Receptor Information
>2ga9 Chain D (length=445) Species: 10245 (Vaccinia virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NITLKIIETYLGRVPSVNEYHMLKSQARNIQKITVFNKDIFVSLVKKNKK
RFFSDVNTSASEIKDRILSYFSKQTQTYNIGKLFTIIELQSVLVTTYTDI
LGVLTINVTSMEELARDMLNSMNVAVVSSLVKNVNKLMEEYLRRHNKSCI
CYGSYSLYLINPNIRYGDIDILQTNSRTFLIDLAFLIKFITGNNIILSKI
PYLRNYMVIKDENDNHIIDSFNIRQDTMNVVPKIFIDNIYIVDPTFQLLN
MIKMFSQIDRLEDLSKDPEKFNARMATMLEYVRYTHGIVFDGKRNNMPMK
CIIDENNRIVTVTTKDYFSFKKCLVYLDENVLSSDILDLNADTSCDFESV
TNSVYLIHDNIMYTYFSNTILLSDKGKVHEISARGLCAHILLYQMLTSGE
YKQCLSDLLNSMMNRDKIPIYSHTERDKKPGRHGFINIEKDIIVF
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain2ga9 Chain D Residue 483 [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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PDB2ga9 Crystal structures of the vaccinia virus polyadenylate polymerase heterodimer: insights into ATP selectivity and processivity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F47 N48 I51 F52 L55 T109 G113
Binding residue
(residue number reindexed from 1)		F36 N37 I40 F41 L44 T98 G102
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.19: polynucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:1990817 poly(A) RNA polymerase activity
Biological Process
GO:0006397 mRNA processing

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ga9, PDBe:2ga9, PDBj:2ga9
PDBsum2ga9
PubMed16678106
UniProtP23371|PAP1_VACCW Poly(A) polymerase catalytic subunit (Gene Name=OPG063)

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