Structure of PDB 5mug Chain A Binding Site BS01

Receptor Information

>5mug Chain A (length=231) Species: 9606 (Homo sapiens)

TDSFLLRFLRARDFDLDLAWRLLKNYYKWRAECPEISADLHPRSIIGLLK
AGYHGVLRSRDPTGSKVLIYRIAHWDPKVFTAYDVFRVSLITSELIVQEV
ETQRNGIKAIFDLEGWQFSHAFQITPSVAKKIAAVLTDSFPLKVRGIHLI
NEPVIFHAVFSMIKPFLTEKIKERIHMHGNNYKQSLLQHFPDILPLEYGG
EEFSMEDICQEWTNFIMKSEDYLSSISESIQ

Ligand information

• Ligand ID: VIV
• InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
• InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N
• SMILES:
  CACTVS 3.341: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
  OpenEye OEToolkits 1.5.0: Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
  ACDLabs 10.04: Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
  CACTVS 3.341: CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
  OpenEye OEToolkits 1.5.0: Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
• Formula: C29 H50 O2
• Name: (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
• ChEMBL: CHEMBL47
• DrugBank: DB00163
• ZINC: ZINC000004095858
• PDB chain: 5mug Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mug Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier.
• Resolution: 2.42 Å
• Binding residue (original residue number in PDB): S136 S140 F158 V182 F187
• Binding residue (residue number reindexed from 1): S89 S93 F111 V135 F140
• Annotation score: 4
• Binding affinity: BindingDB: Kd=2.4nM

External links

• PDB: RCSB:5mug, PDBe:5mug, PDBj:5mug
• PDBsum: 5mug
• PubMed: 28694484
• UniProt: P49638|TTPA_HUMAN Alpha-tocopherol transfer protein (Gene Name=TTPA)