Structure of PDB 4awf Chain A Binding Site BS03

Receptor Information
>4awf Chain A (length=191) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGMAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDFHFISIIVEPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPK
FLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKTHIHIFSFTGEEMAT
KADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGE
Ligand information
Ligand IDXI7
InChIInChI=1S/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKeyJGKFWCXVYCDKDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1ccccc1)CC(=O)C(=O)O
CACTVS 3.352OC(=O)C(=O)CC(=O)c1ccccc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)C(=O)CC(=O)C(=O)O
FormulaC10 H8 O4
Name2-4-DIOXO-4-PHENYLBUTANOIC ACID
ChEMBLCHEMBL19332
DrugBank
ZINCZINC000012375863
PDB chain4awf Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4awf Structural Analysis of Specific Metal Chelating Inhibitor Binding to the Endonuclease Domain of Influenza Ph1N1 (2009) Polymerase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H41 R84 D108 E119 K134
Binding residue
(residue number reindexed from 1)		H45 R80 D104 E115 K130
Annotation score1
Binding affinityMOAD: ic50=2.7uM
PDBbind-CN: -logKd/Ki=5.57,IC50=2.7uM
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:4awf, PDBe:4awf, PDBj:4awf
PDBsum4awf
PubMed22876177
UniProtC3W5S0

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