Structure of PDB 5wfz Chain A Binding Site BS03

Receptor Information
>5wfz Chain A (length=179) 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]
GSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFM
YSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENR
FIDIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEE
SRARIKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand IDKU0
InChIInChI=1S/C23H21Cl2N5O6S/c24-14-11-26-12-15(25)17(14)23(34)30-9-4-7-16(30)20-28-18(19(31)22(33)29-20)21(32)27-8-10-37(35,36)13-5-2-1-3-6-13/h1-3,5-6,11-12,16,31H,4,7-10H2,(H,27,32)(H,28,29,33)/t16-/m0/s1
InChIKeyYFLBJSGKKSRTGS-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cncc4Cl)Cl)O
ACDLabs 12.01c1(Cl)cncc(c1C(N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2)(=O)=O)N=3)=O)=O)Cl
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cncc4Cl)Cl)O
FormulaC23 H21 Cl2 N5 O6 S
Name2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5wfz Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wfz Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		K34 I38 H41 F105 L106 D108 D119 K134
Binding residue
(residue number reindexed from 1)		K37 I41 H44 F89 L90 D92 D103 K118
Annotation score1
Binding affinityMOAD: Ki<0.01uM
PDBbind-CN: -logKd/Ki=8.00,Ki<0.01uM
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:5wfz, PDBe:5wfz, PDBj:5wfz
PDBsum5wfz
PubMed29215062
UniProtC3W5S0

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