Structure of PDB 5w92 Chain A Binding Site BS03

Receptor Information
>5w92 Chain A (length=178) 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]
RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKSEKTHIHIFSFTGEEMATKADYTLDEES
RARIKTRLFTIRQEMASRSLWDSFRQSE
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 chain5w92 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5w92 Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y24 K34 I38 H41 E80 F105 L106 D108 E119 K134 K137
Binding residue
(residue number reindexed from 1)		Y28 K38 I42 H45 E65 F90 L91 D93 E104 K119 K122
Annotation score1
Binding affinityMOAD: Ki=0.02uM
PDBbind-CN: -logKd/Ki=7.70,Ki=0.02uM
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:5w92, PDBe:5w92, PDBj:5w92
PDBsum5w92
PubMed29215062
UniProtC3W5S0

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