Structure of PDB 4awm Chain A Binding Site BS03

Receptor Information

>4awm Chain A (length=178) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYS
DFGALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESR
ARIKTRLFTIRQEMASRSLWDSFRQSER

Ligand information

• Ligand ID: KDH
• InChI: InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
• InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
  CACTVS 3.341: Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c(O)c4
  OpenEye OEToolkits 1.5.0: c1c(cc(c(c1O)O)O)C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
  CACTVS 3.341: Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4cc(O)c(O)c(O)c4
  ACDLabs 10.04: O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
• Formula: C22 H18 O11
• Name: (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate;
  (-)-Epigallocatechin-3-gallate;
  EGCG
• ChEMBL: CHEMBL297453
• DrugBank: DB12116
• ZINC: ZINC000003870412
• PDB chain: 4awm Chain A Residue 911

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4awm Structural Analysis of Specific Metal Chelating Inhibitor Binding to the Endonuclease Domain of Influenza Ph1N1 (2009) Polymerase.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): Y24 E26 K34 A37 I38 H41 E80 D108 E119 K134
• Binding residue (residue number reindexed from 1): Y25 E27 K35 A38 I39 H42 E64 D92 E103 K118
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.72,IC50=1.9uM

Enzymatic activity

• Enzyme Commision number: 3.1.-.-

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:4awm, PDBe:4awm, PDBj:4awm
• PDBsum: 4awm
• PubMed: 22876177
• UniProt: C3W5S0