Structure of PDB 4nce Chain A Binding Site BS02

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 502 [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)		T351 L352 K353 F420 V421 P430
Binding residue
(residue number reindexed from 1)		T31 L32 K33 F100 V101 P110
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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