2025-11-29_00000024|ligand|9HGU

E-selectin complexed with glycomimetic ligand BW990; X-ray diffraction 2.30Å

Protein #1 280 residues (100% resolved)

Raw Sequence ...

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYWIGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKDVGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSGLKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMETMQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFDCEEGFELMGAQSLQCTSSGNWDNEKPTCKA

Canonical Sequence ...

Non polymer #2 A1IUQ

InChI=1S/C29H51NO12/c1-15-21(32)23(34)24(35)28(38-15)40-17-11-7-8-12-18(17)41-29-25(36)26(22(33)20(14-31)42-29)39-19(27(37)30(2)3)13-16-9-5-4-6-10-16/h15-26,28-29,31-36H,4-14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,28-,29+/m0/s1

InChI=1S/C29H51NO12/c1-15-21(32)23(34)24(35)28(38-15)40-17-11-7-8-12-18(17)41-29-25(36)26(22(33)20(14-31)42-29)39-19(27(37)30(2)3)13-16-9-5-4-6-10-16/h15-26,28-29,31-36H,4-14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,28-,29+/m0/s1

SMILES: 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)N(C)C)O)O)O)O

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)N(C)C)O)O)O)O

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+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

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Biounit #1 monomer

Reference