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Receptor Information

>3i1l Chain B (length=362) Species: 237020 (Porcine torovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KPITPHYGPGHITPDWCGFGDARSDCGNKHTPKSLDIPQELCPKFSSRTG
SSMFISMHWNNGSGFDAFDYSNCGVEKVFYEGVNFSPHRNYTCYQEGSSG
WVSNKVGFYSKLYSMASTSRCIKLINLDPPTNFTNYRNGTCVGNGGTAKM
PDNPQLVIFDAVTKLSTQFVLPNSSDGVSCTKHLVPFCYIDGGCFEMSGV
CHPFGYYYESPSFYHGFYTNGTAGLHSYICDYLEMKPGVYNATTFGKFLI
YPTKSYCMDTMNYTVPVQAVQSIWSENRQSDDAIGQACKSPYCIFYNKTK
PYLAPNGADENHGDEEVRQMMQGLLVNSSCVSPQGSTPLALYSSEMIYIP
NYGSCPQYYKLF

Ligand ID

SIO

InChI

InChI=1S/C16H25NO11/c1-7(18)17-12-11(27-9(3)20)5-16(25-4,15(23)24)28-14(12)13(22)10(21)6-26-8(2)19/h10-14,21-22H,5-6H2,1-4H3,(H,17,18)(H,23,24)/t10-,11+,12-,13-,14-,16-/m1/s1

InChIKey

PJCATKAGSUTUJA-NVWMEEMDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
OpenEye OEToolkits 1.7.0	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
CACTVS 3.370	CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O
CACTVS 3.370	CO[C@@]1(C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O
ACDLabs 12.01	O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C

Formula

C16 H25 N O11

Name

methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 4,9-di-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid

PDB chain

3i1l Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3i1l Structural basis for ligand and substrate recognition by torovirus hemagglutinin esterases
Resolution	2.79 Å
Binding residue (original residue number in PDB)	Y118 R161 G163 T164 I182 F219 E220 M221 S222 H250
Binding residue (residue number reindexed from 1)	Y94 R137 G139 T140 I158 F195 E196 M197 S198 H226
Annotation score	2

Enzyme Commision number

3.1.1.53: sialate O-acetylesterase.

	Molecular Function
GO:0016788	hydrolase activity, acting on ester bonds
GO:0046789	host cell surface receptor binding

	Biological Process
GO:0019064	fusion of virus membrane with host plasma membrane

	Cellular Component
GO:0019031	viral envelope

PDB	RCSB:3i1l, PDBe:3i1l, PDBj:3i1l
PDBsum	3i1l
PubMed	19721004
UniProt	Q70KP4

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Structure of PDB 3i1l Chain B Binding Site BS01