Structure of PDB 4c16 Chain B Binding Site BS04

Receptor Information

>4c16 Chain B (length=280) Species: 9606 (Homo sapiens)

WSYNTSTEAMTYDEASAYCQQRYTHLVAIQNKEEIEYLNSILSYSPSYYW
IGIRKVNNVWVWVGTQKPLTEEAKNWAPGEPNNRQKDEDCVEIYIKREKD
VGMWNDERCSKKKLALCYTAACTNTSCSGHGECVETINNYTCKCDPGFSG
LKCEQIVNCTALESPEHGSLVCSHPLGNFSYNSSCSISCDRGYLPSSMET
MQCMSSGEWSAPIPACNVVECDAVTNPANGFVECFQNPGSFPWNTTCTFD
CEEGFELMGAQSLQCTSSGNWDNEKPTCKA

Ligand information

• Ligand ID: FUC
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: SHZGCJCMOBCMKK-SXUWKVJYSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-L-fucopyranose;
  alpha-L-fucose;
  6-deoxy-alpha-L-galactopyranose;
  L-fucose;
  fucose
• ChEMBL: CHEMBL1232862
• DrugBank: DB04473
• ZINC: ZINC000001532814
• PDB chain: 4c16 Chain B Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4c16 E-Selectin Ligand Complexes Adopt an Extended High-Affinity Conformation.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): E80 N82 Q85 E88 N105 E107
• Binding residue (residue number reindexed from 1): E80 N82 Q85 E88 N105 E107
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4c16, PDBe:4c16, PDBj:4c16
• PDBsum: 4c16
• PubMed: 26117840
• UniProt: P16581|LYAM2_HUMAN E-selectin (Gene Name=SELE)