2025-11-29_00000025|ligand|9HGV

E-selectin complexed with glycomimetic ligand BW1002; X-ray diffraction 2.46Å
Protein #1 280 residues (100% resolved)

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA
Non polymer #2 A1IUR

InChI=1S/C31H53NO12/c1-17-23(34)25(36)26(37)30(40-17)42-19-11-5-6-12-20(19)43-31-27(38)28(24(35)22(16-33)44-31)41-21(15-18-9-3-2-4-10-18)29(39)32-13-7-8-14-32/h17-28,30-31,33-38H,2-16H2,1H3/t17-,19+,20+,21-,22+,23+,24-,25+,26-,27+,28-,30-,31+/m0/s1

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)N5CCCC5)O)O)O)O
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
Non polymer #4 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
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Reference