Structure of PDB 4w9s Chain A Binding Site BS03

Receptor Information
>4w9s Chain A (length=200) Species: 387207 (Influenza A virus (A/duck/Hokkaido/8/1980(H3N8))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVC
FMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSIC
NTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHI
HIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand ID3K1
InChIInChI=1S/C11H8N6O2/c18-8-5-12-9(13-11(8)19)6-1-3-7(4-2-6)10-14-16-17-15-10/h1-5,18H,(H,12,13,19)(H,14,15,16,17)
InChIKeyPZUKKDSOBAHLMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=CN=C(NC1=O)c2ccc(cc2)c3[nH]nnn3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O
ACDLabs 12.01O=C3C(O)=CN=C(c2ccc(c1nnnn1)cc2)N3
FormulaC11 H8 N6 O2
Name5-hydroxy-2-[4-(1H-tetrazol-5-yl)phenyl]pyrimidin-4(3H)-one
ChEMBLCHEMBL3335580
DrugBank
ZINCZINC000147050219
PDB chain4w9s Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4w9s Phenyl Substituted 4-Hydroxypyridazin-3(2H)-ones and 5-Hydroxypyrimidin-4(3H)-ones: Inhibitors of Influenza A Endonuclease.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K34 A37 I38 H41 E80 D108 E119 K134
Binding residue
(residue number reindexed from 1)		K39 A42 I43 H46 E85 D113 E124 K139
Annotation score1
Binding affinityMOAD: ic50=0.15uM
PDBbind-CN: -logKd/Ki=6.82,IC50=0.15uM
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:4w9s, PDBe:4w9s, PDBj:4w9s
PDBsum4w9s
PubMed25225968
UniProtP13166|PA_I80A6 Polymerase acidic protein (Gene Name=PA)

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