Structure of PDB 4ay2 Chain A Binding Site BS03

Receptor Information
>4ay2 Chain A (length=628) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFKPRNYQLELALPAMKGKNTIICAPTGCGKTFVSLLICEHHLKKFPQGQ
KGKVVFFANQIPVYEQNKSVFSKYFERHGYRVTGISGATAENVPVEQIVE
NNDIIILTPQILVNNLKKGTIPSLSIFTLMIFDECHNTSKQHPYNMIMFN
YLDQKLGGSSGPLPQVIGLTASVGVGDAKNTDEALDYICKLCASLDASVI
ATVKHNLEELEQVVYKPQKFFRKVESRISDKFKYIIAQLMRDTESLAKRI
CKDLENLSQIQNREFGTQKYEQWIVTVQKACMVEESRICKALFLYTSHLR
KYNDALIISEHARMKDALDYLKDFFSNVRAAGFDEIEQDLTQRFEEKLQE
LESVSRDPSNENPKLEDLCFILQEEYHLNPETITILFVKTRALVDALKNW
IEGNPKLSFLKPGILGDHNILIATSVADEAQCNLVILYEYVSKCFLLTSN
AGVIEKEQINMYKEKMMNDSILRLQTWDEAVFREKILHIQTHEKFIRDSQ
EKPKPVPDKENKKLLCRKCKALACYTADVRVIEDCHYTVLGDAFKECFVS
RPHPKPKQFSSFEKRAKIFCARQNCSHDWGIHVKYKTFEIPVIKIESFVV
EDIATGVQTLYSKWKDFHFEKIPFDPAE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4ay2 Chain A Residue 1924 [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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PDB4ay2 Visualizing the Determinants of Viral RNA Recognition by Innate Immune Sensor Rig-I.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R244 Q247 T266 G267 G269 K270 T271
Binding residue
(residue number reindexed from 1)		R5 Q8 T27 G28 G30 K31 T32
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:4ay2, PDBe:4ay2, PDBj:4ay2
PDBsum4ay2
PubMed23022350
UniProtO95786|RIGI_HUMAN Antiviral innate immune response receptor RIG-I (Gene Name=RIGI)

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