Structure of PDB 4awg Chain A Binding Site BS01

Receptor Information

>4awg Chain A (length=187) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1)))

GMAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFM
YSDFHFIDERGESIIVELLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKP
KFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKKTHIHIFSFTGEEMAT
KADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQS

Ligand information

• Ligand ID: CI3
• InChI: InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
• InChIKey: KBXVCUKTDOSDRY-BXDIUNCMSA-N
• SMILES:
  CACTVS 3.385: OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)CN2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
  ACDLabs 12.01: O=C(O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
  CACTVS 3.385: OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
• Formula: C23 H24 Cl N O4
• Name: (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
• ZINC: ZINC000101510057
• PDB chain: 4awg Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4awg 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): E23 Y24 A37 I38 H41 E80 R84 D108 E119 K134
• Binding residue (residue number reindexed from 1): E26 Y27 A40 I41 H44 E77 R81 D105 E116 K131
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM

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:4awg, PDBe:4awg, PDBj:4awg
• PDBsum: 4awg
• PubMed: 22876177
• UniProt: C3W5S0