Structure of PDB 1bji Chain A Binding Site BS02

Receptor Information
>1bji Chain A (length=388) Species: 11320 (Influenza A virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRF
YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS
TSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESEC
VCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSC
YGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPND
PTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPN
ALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGR
PKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL
Ligand information
Ligand IDDPC
InChIInChI=1S/C20H27N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18H,3,9-11,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1
InChIKeyZNRGSYNQOLEMKF-CGTJXYLNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)C2C(C(C=C(O2)C(=O)O)N)NC(=O)C
OpenEye OEToolkits 1.5.0CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[CH]2OC(=C[CH](N)[CH]2NC(C)=O)C(O)=O
ACDLabs 10.04O=C(O)C=2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C=2
CACTVS 3.341CCCN(CCc1ccccc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(C)=O)C(O)=O
FormulaC20 H27 N3 O5
Name5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
ChEMBLCHEMBL73669
DrugBank
ZINCZINC000003929021
PDB chain1bji Chain A Residue 479G [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bji Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R118 E119 D151 I222 R224 A246 E276 E277 R292 N294 R371 Y406
Binding residue
(residue number reindexed from 1)		R37 E38 D70 I142 R144 A166 E196 E197 R212 N214 R290 Y324
Annotation score1
Binding affinityMOAD: ic50=0.002uM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E277 R292 R371 Y406
Catalytic site (residue number reindexed from 1) D70 E197 R212 R290 Y324
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
GO:0046761 viral budding from plasma membrane
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:1bji, PDBe:1bji, PDBj:1bji
PDBsum1bji
PubMed9526556
UniProtP03472|NRAM_I75A5 Neuraminidase (Gene Name=NA)

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