About: Changes in the conformational flexibility of the spike hinge region (residues 527–529) upon heparin binding and the effect of heparin on the motion of the spike RBD and the accessibility of the receptor-binding motif (RBm).

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Changes in the conformational flexibility of the spike hinge region (residues 527–529) upon heparin binding and the effect of heparin on the motion of the spike RBD and the accessibility of the receptor-binding motif (RBm).

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Details.

Scientist
Giulia Paiardi, Stefan Richter, Pasqua Oreste, Chiara Urbinati, Marco Rusnati, Rebecca C Wade
Protein
SARS-CoV-2 spike head protein
Ligand
heparin
Simulation Duration
InChIKey
KANJSNBRCNMZMV-ABRZTLGGSA-N
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O
Molecular Formula
C31H53N3O49S8
Protein Details
The spike (S) protein of SARS-CoV-2, which plays a key role in the receptor recognition and cell membrane fusion process, is composed of two subunits, S1 and S2.
Ligand Details
Heparin is a prescription medicine used to treat and prevent the symptoms of blood clots caused by medical conditions or medical procedures
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