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Structure of PDB 4mx0 Chain A Binding Site BS02

Receptor Information >4mx0 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] RNFNNLTKGLCTINSWHIYGKDNAVRIGESSDVLVTREPYVSCDPDECRF YALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSS TSCHDGKSRMSICISGPNNNASAVVWYNRRPVAEINTWARNILRTQESEC VCHNGVCPVVFTDGSATGPADTRIYYFKEGKILKWESLTGTAKHIEECSC YGERTGITCTCKDNWQGSNRPVIQIDPVAMTHTSQYICSPVLTDNPRPND PNIGKCNDPYPGNNNNGVKGFSYLDGANTWLGRTISTASRSGYEMLKVPN ALTDDRSKPIQGQTIVLNADWSGYSGSFMDYWAEGDCYRACFYVELIRGR PKEDKVWWTSNSIVSMCSSTEFLGQWNWPDGAKIEYFL

Ligand information Ligand ID BCZ InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1 InChIKey XRQDFNLINLXZLB-CKIKVBCHSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)NC(=N)N)NC(=O)C CACTVS 3.341 CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O OpenEye OEToolkits 1.5.0 CCC(CC)C(C1C(CC(C1O)C(=O)O)NC(=N)N)NC(=O)C ACDLabs 10.04 O=C(O)C1CC(NC(=[N@H])N)C(C(NC(=O)C)C(CC)CC)C1O CACTVS 3.341 CCC(CC)[CH](NC(C)=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=O Formula C15 H28 N4 O4 Name 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID; BCX-1812 ChEMBL CHEMBL139367 DrugBank DB06614 ZINC ZINC000003981610 PDB chain 4mx0 Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4mx0 Characterization of two distinct neuraminidases from avian-origin human-infecting H7N9 influenza viruses Resolution 2.101 Å Binding residue (original residue number in PDB) R119 E120 D152 R153 W180 R226 E229 E279 R372 Y406 Binding residue (residue number reindexed from 1) R37 E38 D70 R71 W98 R144 E147 E197 R290 Y324 Annotation score 1 Binding affinity MOAD: ic50=184.7nM PDBbind-CN: -logKd/Ki=6.73,IC50=184.7nM

Enzymatic activity Catalytic site (original residue number in PDB) D152 E279 K294 R372 Y406 Catalytic site (residue number reindexed from 1) D70 E197 K212 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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