Structure of PDB 4gl2 Chain A Binding Site BS03

Receptor Information
>4gl2 Chain A (length=617) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQLRPYQMEVAQPALEGKNIIICLPTGCGKTRVAVYIAKDHLDKKKKASE
PGKVIVLVNKVLLVEQLFRKEFQPFLKKWYRVIGLSLKISFPEVVKSCDI
IISTAQILENSLLGVQLSDFSLIIIDECHHTNKEAVYNNIMRHYLMQKLK
NNRLKKVIPLPQILGLTASPGVGGATKQAKAEEHILKLCANLDAFTIKTV
KENLDQLKNQIQEPCKKFAIADPFKEKLLEIMTRIQTYCQMSPMSDFGTQ
PYEQWAIQMEKKAAKEGNRKERVCAEHLRKYNEALQINDTIRMIDAYTHL
ETFYNEEKDKKFLDETDRFLMTLFFENNKMLKRLAENPEKLTKLRNTIME
QYTRTEESARGIIFTKTRQSAYALSQWITENEKFAAHHLIGAGHSSEFKP
MTQNEQKEVISKFRTNLLIATTVAEEGLDIKECNIVIRYGLVTNEIAMVQ
ARGRARADESTYVLVAHSGSGVIERETVNDFREKMMYKAIHCVQNMKPEE
YAHKILELQMQSIMEKKMKTKPSLITFLCKNCSVLACSGEDIHVIEKMHH
VNMTPEFKELYIVRGEIICKCGQAWGTMMVHKLPCLKIRNFVVVFKNNST
KKQYKKWVELPITFPNL
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4gl2 Chain A Residue 1101 [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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PDB4gl2 Structural Basis for dsRNA Recognition, Filament Formation, and Antiviral Signal Activation by MDA5.
Resolution3.557 Å
Binding residue
(original residue number in PDB)		R309 Q312 G332 G334 K335 T336 R337
Binding residue
(residue number reindexed from 1)		R4 Q7 G27 G29 K30 T31 R32
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4gl2, PDBe:4gl2, PDBj:4gl2
PDBsum4gl2
PubMed23273991
UniProtQ9BYX4|IFIH1_HUMAN Interferon-induced helicase C domain-containing protein 1 (Gene Name=IFIH1)

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