Structure of PDB 6eyj Chain A Binding Site BS01

Receptor Information

>6eyj Chain A (length=280) Species: 9606 (Homo sapiens)

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYW
IGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKD
VGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSG
LKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMET
MQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFD
CEEGFELMGAQSLQCTSSGNWDNEKPTCKA

Ligand information

• Ligand ID: C5H
• InChI: InChI=1S/C27H43F3O13/c28-27(29,30)23-19(34)18(33)20(35)25(43-23)40-13-8-4-5-9-14(13)41-26-21(36)22(17(32)16(11-31)42-26)39-15(24(37)38)10-12-6-2-1-3-7-12/h12-23,25-26,31-36H,1-11H2,(H,37,38)/t13-,14-,15+,16-,17+,18-,19+,20+,21-,22+,23-,25-,26-/m1/s1
• InChIKey: OYWZGUHJADSZQK-NGNDWVCUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: C1CCC(CC1)C[C@@H](C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3CCCC[C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C(F)(F)F)O)O)O)CO)O
  CACTVS 3.385: OC[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(F)(F)F)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH]1O
  CACTVS 3.385: OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4CCCCC4)C(O)=O)[C@H]1O
  OpenEye OEToolkits 2.0.6: C1CCC(CC1)CC(C(=O)O)OC2C(C(OC(C2O)OC3CCCCC3OC4C(C(C(C(O4)C(F)(F)F)O)O)O)CO)O
• Formula: C27 H43 F3 O13
• PDB chain: 6eyj Chain A Residue 308

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6eyj E-selectin lectin with different glycomimetic ligands
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y48 E80 N82 Q85 E88 E92 Y94 R97 N105 E107
• Binding residue (residue number reindexed from 1): Y48 E80 N82 Q85 E88 E92 Y94 R97 N105 E107
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6eyj, PDBe:6eyj, PDBj:6eyj
• PDBsum: 6eyj
• UniProt: P16581|LYAM2_HUMAN E-selectin (Gene Name=SELE)