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Structure of PDB 4or4 Chain A Binding Site BS01

Receptor Information
>4or4 Chain A (length=163) Species: 11520 (Influenza B virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQRFRFGRLELKRISGRGFKNDEEILIGNGTIQKIGIWDGEEEFHVRCGE
CRGILKKSKMKLEKLLINSAKKEDMRDLIILCMVFSQDTRMFQGVRGEIN
FLNRAGQLLSPMYQLQRYFLNRSSDLFDQWGYEESPKASELHGINESMNA
SDYTLKGVVVTKN
Ligand information
Ligand IDM7G
InChIInChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeySBASPRRECYVBRF-KQYNXXCUSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C1O
OpenEye OEToolkits 2.0.7C[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)O)O
CACTVS 3.385C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
CACTVS 3.385C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13
FormulaC11 H18 N5 O11 P2
Name7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBankDB01960
ZINCZINC000013548083
PDB chain4or4 Chain A Residue 501 [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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PDB4or4 The crystal structure of the PB2 cap-binding domain of influenza B virus reveals a novel cap recognition mechanism.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		F327 R334 K341 W359 E363 F406 S431
Binding residue
(residue number reindexed from 1)		F6 R13 K20 W38 E42 F85 S110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.57,Kd=26.8uM
Enzymatic activity
Enzyme Commision number ?
External links

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