Structure of PDB 5jur Chain A Binding Site BS01

Receptor Information

>5jur Chain A (length=150) Species: 383596 (Influenza A virus (A/Beijing/39/1975(H3N2)))

SSFSFGGFTFKRTSGSSIKREEEVLTGNLQTLKIRVHEGYEEFTMVGKRA
TAILRKATRRLVQLIVSGKDEQSIAEAIIVAMVFSQEDCMIKAVRNPMHQ
LLRHFQKDAKVLFQNWGIEHIDNVMGMVGVLPDMTPSTEMSMRGIRVSKM

Ligand information

• Ligand ID: 6NS
• InChI: InChI=1S/C18H19F2N5O2/c1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15/h4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25)/t13-/m1/s1
• InChIKey: KLWQRKNCYXQRGD-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CC(C)(C)C(CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F
  CACTVS 3.385: CC(C)(C)[CH](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23
  OpenEye OEToolkits 2.0.4: CC(C)(C)[C@@H](CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F
  CACTVS 3.385: CC(C)(C)[C@@H](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23
• Formula: C18 H19 F2 N5 O2
• Name: (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
• ChEMBL: CHEMBL5283800
• ZINC: ZINC000205057117
• PDB chain: 5jur Chain A Residue 4000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jur Discovery of Novel, Orally Bioavailable beta-Amino Acid Azaindole Inhibitors of Influenza PB2.
• Resolution: 2.93 Å
• Binding residue (original residue number in PDB): F23 F25 H57 E61 F63 K76 F104 Q106 M131
• Binding residue (residue number reindexed from 1): F3 F5 H37 E41 F43 K56 F84 Q86 M98
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.52,Kd=0.003uM

External links

• PDB: RCSB:5jur, PDBe:5jur, PDBj:5jur
• PDBsum: 5jur
• PubMed: 28197322
• UniProt: Q30NP1|PB2_I75A0 Polymerase basic protein 2 (Gene Name=PB2)