Structure of PDB 4mk1 Chain A Binding Site BS05

Receptor Information
>4mk1 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 ID27Y
InChIInChI=1S/C5H4BrNO2/c6-3-1-4(8)5(9)7-2-3/h1-2,8H,(H,7,9)
InChIKeyKXBXUHWCODHRHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC=C1Br)O
ACDLabs 12.01BrC1=CNC(=O)C(O)=C1
CACTVS 3.385OC1=CC(=CNC1=O)Br
FormulaC5 H4 Br N O2
Name5-bromo-3-hydroxypyridin-2(1H)-one
ChEMBLCHEMBL3617029
DrugBank
ZINCZINC000021981788
PDB chain4mk1 Chain A Residue 309 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mk1 Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A20 E23 Y24 G81 R82 D83
Binding residue
(residue number reindexed from 1)		A25 E28 Y29 G86 R87 D88
Annotation score1
Binding affinityMOAD: ic50=16uM
PDBbind-CN: -logKd/Ki=4.80,IC50=16uM
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:4mk1, PDBe:4mk1, PDBj:4mk1
PDBsum4mk1
PubMed23978130
UniProtM9V5A4

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