Structure of PDB 7fgc Chain A Binding Site BS01

Receptor Information
>7fgc Chain A (length=387) Species: 11309 (unidentified influenza virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKYRMSRPTCRGQKWTVMSNVWTSRWVATGTNARNIRPPTAIFLKKGLRA
VSLAHNTAGPNPLSGTGSDRSEFRDLITWSPSGYPGDESTETICKAWSFF
ACFDGKEDLIGCISGPDNNAVLTIMYGGKPTDLYNSYALDILRTMESQCV
CNNGTCSAMITDGPDIGPSKARMLFIKEGKIEKVVIVDGPGSSMVEECSC
INEDSNEFGCLCRDNTANSRRPFLKCFWDSRTCKADYTCSQTLLDCPRPN
DSIQTCGTSFGSLAGGLKGAYIPLGKGRICATRTVDKIQRKGMELMCTNG
NILLEQDAMKKIGDLVTPTAQTGYSSATTIPRATEECDTICVATELVFSG
AKGTNADLVIHCLLGEARETESVVTAVVDRTTYSSLL
Ligand information
Ligand IDZMR
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
InChIKeyARAIBEBZBOPLMB-UFGQHTETSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](NC(N)=N)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O
ACDLabs 12.01C(=O)(O)C1=CC(C(NC(=O)C)C(O1)C(O)C(O)CO)N\C(=N)N
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](NC(N)=N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O
FormulaC12 H20 N4 O7
NameZANAMIVIR;
4-GUANIDINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
4-guanidino-Neu5Ac2en;
MODIFIED SIALIC ACID
ChEMBLCHEMBL222813
DrugBankDB00558
ZINCZINC000003918138
PDB chain7fgc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7fgc A naturally-occurring neuraminidase-inhibitors-resistant NA from asiatic toad influenza B-like virus
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R116 D148 R149 W176 E225 D244 E275 E276 R292 R369 Y403
Binding residue
(residue number reindexed from 1)		R37 D69 R70 W97 E146 D165 E196 E197 R213 R290 Y324
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.18: exo-alpha-sialidase.
Gene Ontology
Molecular Function
GO:0004308 exo-alpha-sialidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0055036 virion membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7fgc, PDBe:7fgc, PDBj:7fgc
PDBsum7fgc
PubMed36191180
UniProtA0A2P1GNT2

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