Structure of PDB 3i27 Chain D Binding Site BS01

Receptor Information
>3i27 Chain D (length=369) Species: 360393 (Breda virus serotype 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPVTPYYGPGHITFDWCGFGDSRSDCTNPQSPMSLDIPQQLCPKFSSKSS
SSMFLSLHWNNHSSFVSYDYFNCGVEKVFYEGVNFSPRKQYSCWDEGVDG
WIELKTRFYTKLYQMATTSRCIKLIQLQAPSSLPTLQAGVCRTNKQLPDN
PRLALLSDTVPTSVQFVLPGSSGTTICTKHLVPFCYLNHGCFTTGGSCLP
FGVSYVSDSFYYGYYDATPQIGSTESHDYVCDYLFMEPGTYNASTVGKFL
VYPTKSYCMDTMNITVPVQAVQSIWSEQYASDDAIGQACKAPYCIFYNKT
TPYTVTNGSDANHGDDEVRMMMQGLLRNSSCISPQGSTPLALYSTEMIYE
PNYGSCPQFYKLFDTSGNE
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain3i27 Chain M Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3i27 Structural basis for ligand and substrate recognition by torovirus hemagglutinin esterases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A295 S296
Binding residue
(residue number reindexed from 1)		A280 S281
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.53: sialate O-acetylesterase.
Gene Ontology
Molecular Function
GO:0001681 sialate O-acetylesterase activity
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0030246 carbohydrate binding
GO:0046789 host cell surface receptor binding
GO:0106330 sialate 9-O-acetylesterase activity
GO:0106331 sialate 4-O-acetylesterase activity
Biological Process
GO:0019064 fusion of virus membrane with host plasma membrane
GO:0044650 adhesion of symbiont to host cell
Cellular Component
GO:0016020 membrane
GO:0019031 viral envelope
GO:0020002 host cell plasma membrane
GO:0055036 virion membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3i27, PDBe:3i27, PDBj:3i27
PDBsum3i27
PubMed19721004
UniProtP0C0V9|HEMA_BRV1 Hemagglutinin-esterase (Gene Name=HE)

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