Structure of PDB 4awk Chain A Binding Site BS01

Receptor Information
>4awk Chain A (length=174) 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]
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYS
DFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEI
GVTRREVHIYYLEKANKIKEKTHIHIFSFTGEEMATKADYTLDEESRARI
KTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand IDCI1
InChIInChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)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
InChIKeyFCMIBEDVUPBTKX-BXDIUNCMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CS(=O)(=O)N2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
CACTVS 3.385OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CS(=O)(=O)N2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.385OC(=O)C(O)=CC(=O)[C]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3
ACDLabs 12.01O=S(=O)(N2CCCC(C(=O)\C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1)C2)Cc3ccccc3
FormulaC23 H24 Cl N O6 S
Name(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
ChEMBL
DrugBank
ZINCZINC000101510112
PDB chain4awk Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4awk Structural Analysis of Specific Metal Chelating Inhibitor Binding to the Endonuclease Domain of Influenza Ph1N1 (2009) Polymerase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A20 E23 Y24 E26 K34 I38 H41 E80 R84 L106 D108 E119 K134
Binding residue
(residue number reindexed from 1)		A21 E24 Y25 E27 K35 I39 H42 E60 R64 L86 D88 E99 K114
Annotation score1
Binding affinityMOAD: ic50=0.13uM
PDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
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:4awk, PDBe:4awk, PDBj:4awk
PDBsum4awk
PubMed22876177
UniProtC3W5S0

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