Structure of PDB 4c7w Chain A Binding Site BS01

Receptor Information
>4c7w Chain A (length=353) Species: 11138 (Murine hepatitis virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNEPLNIVSHLNDDWFLFGDARSDCTPKLDWLDLDPKLCNSGRISAKSGN
SLFRSFHFIDFYNYSGEGDQVIFYEGVHGFKCLAYGDNKRWMGNKARFYA
RVYEKMAQYRSLSFVNVSYAYGGNAKPTSICKDKTLTLNNPTFISKESNY
VDYYYESEANFTLQGCDEFIVPLCVFNGHSKGSSSDPANKYYTDSQSYYN
MDTGVLYGFNSTLDVGNTVQNPGLDLTCRYLALTPGNYKAVSLEYLLSLP
SKAICLRKPKSFMPVQVVDSDNMTAVACQLPYCFFRNTSAFHFRQLLSGL
LYNVSCIAQQGAFVYNNVSSSWPAYGYGHCPTAANIGYMAPVCIYDSDPL
VPR
Ligand information
Ligand IDSIO
InChIInChI=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
InChIKeyPJCATKAGSUTUJA-NVWMEEMDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)OC(=O)C
OpenEye OEToolkits 1.7.0CC(=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 3.370CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O
CACTVS 3.370CO[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 12.01O=C(OCC(O)C(O)C1OC(OC)(C(=O)O)CC(OC(=O)C)C1NC(=O)C)C
FormulaC16 H25 N O11
Namemethyl 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
ChEMBL
DrugBank
ZINCZINC000058655600
PDB chain4c7w Chain A Residue 801 [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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PDB4c7w The Murine Coronavirus Hemagglutinin-Esterase Receptor-Binding Site: A Major Shift in Ligand Specificity Through Modest Changes in Architecture.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I166 Y189 F212 K217 G218 S219 S220 N253 L260 Y281
Binding residue
(residue number reindexed from 1)		I130 Y153 F176 K181 G182 S183 S184 N217 L224 Y245
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: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:4c7w, PDBe:4c7w, PDBj:4c7w
PDBsum4c7w
PubMed22291594
UniProtP31614|HEMA_CVMS Hemagglutinin-esterase (Gene Name=HE)

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