Structure of PDB 4k6u Chain A Binding Site BS02

Receptor Information
>4k6u Chain A (length=184) Species: 52275 (Human adenovirus D37) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTRTLWTTPDTSPNCTIAQDKDSKLTLVLTKCGSQILANVSLIVVAGKYH
IINNKTNPKIKSFTIKLLFNKNGVLLDNSNLGKAYWNFRSGNSNVSTAYE
KAIGFMPNLVAYPKPSNSKKYARDIVYGTIYLGGKPDQPAVIKTTFNQET
GCEYSITFNFSWSKTYENVEFETTSFTFSYIAQE
Ligand information
Ligand IDSIA
InChIInChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKeySQVRNKJHWKZAKO-YRMXFSIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=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
ACDLabs 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1
CACTVS 3.341CC(=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 O9
NameN-acetyl-alpha-neuraminic acid;
N-acetylneuraminic acid;
sialic acid;
alpha-sialic acid;
O-SIALIC ACID
ChEMBLCHEMBL1234621
DrugBankDB03721
ZINCZINC000004081651
PDB chain4k6u Chain A Residue 402 [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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PDB4k6u Triazole linker-based trivalent sialic acid inhibitors of adenovirus type 37 infection of human corneal epithelial cells.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y312 P317 D318 K345
Binding residue
(residue number reindexed from 1)		Y131 P136 D137 K164
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=4.14,Kd=72.8uM
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:4k6u, PDBe:4k6u, PDBj:4k6u
PDBsum4k6u
PubMed26177934
UniProtQ64823

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