Structure of PDB 2wgu Chain C Binding Site BS01

Receptor Information
>2wgu Chain C (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 C 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 K345
Binding residue
(residue number reindexed from 1)		Y130 P135 D136 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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