Structure of PDB 2wgu Chain B Binding Site BS01

Receptor Information
>2wgu Chain B (length=183) Species: 52275 (Human adenovirus D37) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRTLWTTPDTSPNCTIAQDKDSKLTLVLTKCGSQILANVSLIVVAGKYHI
INNKTNPKIKSFTIKLLFNKNGVLLDNSNLGKAYWNFRSGNSNVSTAYEK
AIGFMPNLVAYPKPSNSKKYARDIVYGTIYLGGKPDQPAVIKTTFNQETG
CEYSITFNFSWSKTYENVEFETTSFTFSYIAQE
Ligand information
Ligand ID42D
InChIInChI=1S/C11H19NO10/c1-21-10(19)12-6-4(14)2-11(20,9(17)18)22-8(6)7(16)5(15)3-13/h4-8,13-16,20H,2-3H2,1H3,(H,12,19)(H,17,18)/t4-,5+,6+,7+,8+,11+/m0/s1
InChIKeyCBSUGMQOJBEHIX-HSASFHKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)OC)C(O)C1
OpenEye OEToolkits 1.6.1COC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.6.1COC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
CACTVS 3.352COC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
FormulaC11 H19 N O10
Name3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosonic acid;
3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-D-galacto-non-2-ulosonic acid;
3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-galacto-non-2-ulosonic acid
ChEMBL
DrugBank
ZINCZINC000058626906
PDB chain2wgu Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wgu Design, Synthesis, and Evaluation of N-Acyl Modified Sialic Acids as Inhibitors of Adenoviruses Causing Epidemic Keratoconjunctivitis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y312 P317 D318 P320 K345
Binding residue
(residue number reindexed from 1)		Y130 P135 D136 P138 K163
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007155 cell adhesion
GO:0019058 viral life cycle
GO:0019062 virion attachment to host cell
Cellular Component
GO:0019028 viral capsid

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wgu, PDBe:2wgu, PDBj:2wgu
PDBsum2wgu
PubMed19456100
UniProtQ64823

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