Structure of PDB 3qx8 Chain A Binding Site BS01

Receptor Information
>3qx8 Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQP
CFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTV
LGMATQCVQMKNVQRTTPQTLSNLCLKINVKLG
Ligand information
Ligand IDGTG
InChIInChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyFHHZHGZBHYYWTG-INFSMZHSSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16
CACTVS 3.385C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
OpenEye OEToolkits 1.7.5C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
ACDLabs 10.04O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O)C)N
OpenEye OEToolkits 1.7.5C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
FormulaC21 H30 N10 O18 P3
Name7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE;
MRNA CAP ANALOG N7-METHYL GPPPG
ChEMBL
DrugBankDB03958
ZINCZINC000085547903
PDB chain3qx8 Chain A Residue 28 [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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PDB3qx8 Structural analysis of 5'-mRNA-cap interactions with the human AGO2 MID domain.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L522 G524 K525 T526 Y529 K533 Q545 C546 Q548 K570
Binding residue
(residue number reindexed from 1)		L83 G85 K86 T87 Y90 K94 Q106 C107 Q109 K131
Annotation score1
Binding affinityMOAD: Kd=1.37mM
PDBbind-CN: -logKd/Ki=2.86,Kd=1.37mM
Enzymatic activity
Enzyme Commision number 3.1.26.n2: argonaute-2.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding

View graph for
Molecular Function
External links
PDB RCSB:3qx8, PDBe:3qx8, PDBj:3qx8
PDBsum3qx8
PubMed21475248
UniProtQ9UKV8|AGO2_HUMAN Protein argonaute-2 (Gene Name=AGO2)

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