Structure of PDB 3i27 Chain D Binding Site BS02

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 IDSID
InChIInChI=1S/C14H23NO9S/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)24-12(10)11(20)9(19)5-25-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1
InChIKeyQHXQSHGOUBTADZ-KXEMTNKZSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CSC(C)=O)C(O)=O
CACTVS 3.352CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CSC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CSC(=O)C)O)O)(C(=O)O)OC)O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(CC(OC1C(C(CSC(=O)C)O)O)(C(=O)O)OC)O
ACDLabs 11.02O=C(SCC(O)C(O)C1OC(OC)(C(=O)O)CC(O)C1NC(=O)C)C
FormulaC14 H23 N O9 S
Namemethyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glycoside;
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-D-galacto-non-2-ulosidonic acid;
methyl 9-S-acetyl-5-acetamido-3,5-dideoxy-9-thio-D-glycero-galacto-non-2-ulosidonic acid
ChEMBL
DrugBank
ZINCZINC000036464140
PDB chain3i27 Chain D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G154 V155 L170 F207 T208 T209 G210 E240
Binding residue
(residue number reindexed from 1)		G139 V140 L155 F192 T193 T194 G195 E225
Annotation score2
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

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Molecular Function
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Biological Process
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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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