Structure of PDB 4mk5 Chain A Binding Site BS03

Receptor Information
>4mk5 Chain A (length=200) Species: 985958 (Influenza A virus (A/Lima/WRAIR1695P/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVC
FMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSIC
NTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHI
HIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand ID28A
InChIInChI=1S/C12H11NO3/c1-16-9-4-2-3-8(7-9)10-5-6-11(14)12(15)13-10/h2-4,6-7,14H,5H2,1H3
InChIKeyUGMJNFNGAUVDRE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2N=C(c1cccc(OC)c1)CC=C2O
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COc1cccc(c1)C2=NC(=O)C(=CC2)O
FormulaC12 H11 N O3
Name3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one
ChEMBL
DrugBank
ZINCZINC000095921338
PDB chain4mk5 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mk5 Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y24 K34 I38 H41 E80 D108 E119 K134
Binding residue
(residue number reindexed from 1)		Y29 K39 I43 H46 E85 D113 E124 K139
Annotation score1
Binding affinityMOAD: ic50=0.45uM
PDBbind-CN: -logKd/Ki=6.35,IC50=0.45uM
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:4mk5, PDBe:4mk5, PDBj:4mk5
PDBsum4mk5
PubMed23978130
UniProtM9V5A4

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