Structure of PDB 3wi1 Chain A Binding Site BS01

Receptor Information

>3wi1 Chain A (length=162) Species: 211044 (Influenza A virus (A/Puerto Rico/8/1934(H1N1)))

SFSFGGFTFKRTSGSSVKREEEVLTGNLQTLKIRVHEGYEEFTMVGRRAT
AILRKATRRLIQLIVSGRDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNFV
NRANQRLNPMHQLLRHFQKDAKVLFQNWGVEHIDNVMGMIGILPDMTPST
EMSMRGVRISKM

Ligand information

• Ligand ID: MGT
• InChI: InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
• InChIKey: BUJQMJUTTBGELS-KQYNXXCUSA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O
  OpenEye OEToolkits 1.5.0: CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N
  CACTVS 3.341: CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N
  OpenEye OEToolkits 1.5.0: CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
• Formula: C11 H20 N5 O14 P3
• Name: 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL1234306
• DrugBank: DB03358
• ZINC: ZINC000036753028
• PDB chain: 3wi1 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wi1 Conformational Polymorphism of m7GTP in Crystal Structure of the PB2 Middle Domain from Human Influenza A Virus
• Resolution: 1.931 Å
• Binding residue (original residue number in PDB): F323 R332 K339 R355 H357 E361 F363 K376 F404 Q406
• Binding residue (residue number reindexed from 1): F2 R11 K18 R34 H36 E40 F42 K55 F83 Q85
• Annotation score: 1

External links

• PDB: RCSB:3wi1, PDBe:3wi1, PDBj:3wi1
• PDBsum: 3wi1
• PubMed: 24312396
• UniProt: P03428|PB2_I34A1 Polymerase basic protein 2 (Gene Name=PB2)