Structure of PDB 7e6q Chain B Binding Site BS02

Receptor Information
>7e6q Chain B (length=394) Species: 385582 (Influenza A virus (A/duck/Alberta/60/1976(H12N5))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PEFLNNTEPLCNVSGFAIVSKDNGIRIGSRGHVFVIREPFVACGPTECRT
FFLTQGALLNDKHSNNTVKDRSPYRALMSVPLGSSPNAYQAKFESVAWSA
TACHDGKKWLAVGISGADDDAYAVIHYGGMPTDVVRSWRKQILRTQESSC
VCMNGNCYWVMTDGPANSQASYKIFKSHEGMVTNEREVSFQGGHIEECSC
YPNLGKVECVCRDNWNGMNRPILIFDEDLDYEVGYLCAGIPTDTPRVQDS
SFTGSCTNAVGGSGTNNYGVKGFGFRQGNSVWAGRTVSISSRSGFEILLI
EDGWIRTSKTIVKKVEVLNNKNWSGYSGAFTIPITMTSKQCLVPCFWLEM
IRGKPEERTSIWTSSSSTVFCGVSSEVPGWSWDDGAILPFDIDK
Ligand information
Ligand IDHZF
InChIInChI=1S/C22H28N4O4/c1-4-17(5-2)30-20-12-16(22(28)29)11-19(21(20)23-14(3)27)26-13-18(24-25-26)15-9-7-6-8-10-15/h6-10,12-13,17,19-21H,4-5,11H2,1-3H3,(H,23,27)(H,28,29)/t19-,20+,21+/m0/s1
InChIKeyGPEBJEGIHZQYIK-PWRODBHTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)c3ccccc3)C(=O)O
CACTVS 3.385CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O
CACTVS 3.385CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)c3ccccc3)C(=O)O
FormulaC22 H28 N4 O4
Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7e6q Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e6q Structure-based design of 5'-substituted 1,2,3-triazolylated oseltamivir derivatives as potent influenza neuraminidase inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R118 R156 W179 R225 E278 R293 N295 Y349 R373 Y407
Binding residue
(residue number reindexed from 1)		R37 R75 W98 R144 E197 R212 N214 Y268 R292 Y326
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 E278 R293 R373 Y407
Catalytic site (residue number reindexed from 1) D70 E197 R212 R292 Y326
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:7e6q, PDBe:7e6q, PDBj:7e6q
PDBsum7e6q
PubMed35423449
UniProtA1ILL9

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