2025-11-29_00000027|ligand|9HGX

E-selectin complexed with glycomimetic ligand BW1025; X-ray diffraction 2.75Å
Protein #1 280 residues (100% resolved)

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA
Non polymer #2 A1IUT

InChI=1S/C35H59NO12/c1-20-26(38)28(40)29(41)33(44-20)46-22-12-6-7-13-23(22)47-34-30(42)31(27(39)25(17-37)48-34)45-24(16-21-10-4-2-5-11-21)32(43)36-18-35(19-36)14-8-3-9-15-35/h20-31,33-34,37-42H,2-19H2,1H3/t20-,22+,23+,24-,25+,26+,27-,28+,29-,30+,31-,33-,34+/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)N5CC6(C5)CCCCC6)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