2024-10-19_00000029|ligand|8R5M

E-selectin complexed with glycomimetic ligand DS0567; X-ray diffraction 2.49Å
Protein #1 280 residues (100% resolved)

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA
Non polymer #2 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #3 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
Non polymer #4 Y6O

InChI=1S/C36H54O14/c1-3-21-15-10-16-23(30(21)50-35-29(41)28(40)26(38)19(2)45-35)47-36-32(49-34(44)22-13-8-5-9-14-22)31(27(39)25(18-37)48-36)46-24(33(42)43)17-20-11-6-4-7-12-20/h5,8-9,13-14,19-21,23-32,35-41H,3-4,6-7,10-12,15-18H2,1-2H3,(H,42,43)/t19-,21-,23+,24-,25+,26+,27-,28+,29-,30+,31-,32+,35-,36+/m0/s1

CC[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5
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Reference