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Structure of PDB 6eyk Chain A Binding Site BS01

Receptor Information
>6eyk Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYW
IGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKD
VGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSG
LKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMET
MQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFD
CEEGFELMGAQSLQCTSSGNWDNEKPTCKA
Ligand information
Ligand IDC5K
InChIInChI=1S/C28H45F3O13/c1-12-6-5-9-14(22(12)43-26-20(36)18(34)19(35)24(44-26)28(29,30)31)41-27-21(37)23(17(33)16(11-32)42-27)40-15(25(38)39)10-13-7-3-2-4-8-13/h12-24,26-27,32-37H,2-11H2,1H3,(H,38,39)/t12-,14+,15-,16+,17-,18+,19-,20-,21+,22+,23-,24+,26+,27+/m0/s1
InChIKeyJDXQMUQQSZVOLW-RNHQIZETSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F
OpenEye OEToolkits 2.0.6CC1CCCC(C1OC2C(C(C(C(O2)C(F)(F)F)O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)O
OpenEye OEToolkits 2.0.6C[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C(F)(F)F)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)O
CACTVS 3.385C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2O)[CH]1O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F)F
FormulaC28 H45 F3 O13
Name(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6eyk Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6eyk E-selectin lectin with different glycomimetic ligands
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Y48 E80 N82 R84 Q85 E88 E92 Y94 R97 E98 N105 E107
Binding residue
(residue number reindexed from 1)		Y48 E80 N82 R84 Q85 E88 E92 Y94 R97 E98 N105 E107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0016020 membrane

View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:6eyk, PDBe:6eyk, PDBj:6eyk
PDBsum6eyk
PubMed
UniProtP16581|LYAM2_HUMAN E-selectin (Gene Name=SELE)

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