Structure of PDB 4nce Chain A Binding Site BS03

Receptor Information
>4nce Chain A (length=163) Species: 392809 (Influenza A virus (A/Victoria/3/1975(H3N2))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSFSFGGFTFKRTSGSSIKREEEVLTGNLQTLKIRVHEGYEEFTMVGKRA
TAILRKATRRLVQLIVSGKDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNF
VNRANQRLNPMHQLLRHFQKDAKVLFQNWGIEHIDNVMGMVGVLPDMTPS
TEMSMRGIRVSKM
Ligand information
Ligand ID11H
InChIInChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)
InChIKeyMSSUFHMGCXOVBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)c3ccc2C(=O)c1c(ccc(c1)S(=O)(=O)O)C(=O)c2c3
OpenEye OEToolkits 1.7.6c1cc2c(cc1S(=O)(=O)O)C(=O)c3ccc(cc3C2=O)S(=O)(=O)O
CACTVS 3.370O[S](=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)[S](O)(=O)=O
FormulaC14 H8 O8 S2
Name9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
ChEMBLCHEMBL3747842
DrugBank
ZINCZINC000003964228
PDB chain4nce Chain A Residue 503 [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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PDB4nce Discovery of a Novel, First-in-Class, Orally Bioavailable Azaindole Inhibitor (VX-787) of Influenza PB2.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M458 G459
Binding residue
(residue number reindexed from 1)		M138 G139
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4nce, PDBe:4nce, PDBj:4nce
PDBsum4nce
PubMed25019388
UniProtP31345|PB2_I75A3 Polymerase basic protein 2 (Gene Name=PB2)

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