Structure of PDB 5w7u Chain A Binding Site BS03

Receptor Information
>5w7u 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
RFIEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEES
RARIKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand IDGY8
InChIInChI=1S/C24H21Cl2N5O4/c25-15-10-27-11-16(26)18(15)24(35)31-7-3-6-17(31)21-29-19(20(32)23(34)30-21)22(33)28-14-8-12-4-1-2-5-13(12)9-14/h1-2,4-5,10-11,14,17,32H,3,6-9H2,(H,28,33)(H,29,30,34)/t17-/m0/s1
InChIKeyNJMRSWDIFAMYDM-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)c5c(cncc5Cl)Cl)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)c5c(cncc5Cl)Cl)O
CACTVS 3.385OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3Cl)C(=O)NC4Cc5ccccc5C4
ACDLabs 12.01c1(Cl)cncc(c1C(N5CCCC5C=4NC(C(O)=C(C(=O)NC2Cc3c(C2)cccc3)N=4)=O)=O)Cl
FormulaC24 H21 Cl2 N5 O4
Name2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropy rimidine-4-carboxamide;
SRI-29928
ChEMBL
DrugBank
ZINC
PDB chain5w7u Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w7u Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y24 K34 A37 I38 H41 E80 D108 E119 K134
Binding residue
(residue number reindexed from 1)		Y28 K38 A41 I42 H45 E65 D93 E104 K119
Annotation score1
Binding affinityMOAD: Ki=0.009uM
PDBbind-CN: -logKd/Ki=8.05,Ki=0.009uM
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:5w7u, PDBe:5w7u, PDBj:5w7u
PDBsum5w7u
PubMed29215062
UniProtC3W5S0

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