Structure of PDB 8uec Chain A Binding Site BS01

Receptor Information

>8uec Chain A (length=271) Species: 10090 (Mus musculus)

SAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREK
FLRAHPCVSDQELDELIQQIVAAINSHWDLGCSFFFAGTVITTIGFGNIS
PRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKW
NVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITL
TTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVI
AKKTKEAVGEFRAHAAEWTAN

Ligand information

• Ligand ID: 16C
• InChI: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
• InChIKey: YDNKGFDKKRUKPY-TURZORIXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](\C=C\CCCCCCCCCCCCC)O
  ACDLabs 10.04: O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC
  CACTVS 3.341: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
  CACTVS 3.341: CCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCC
• Formula: C34 H67 N O3
• Name: N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE;
  C16-CERAMIDE;
  N-PALMITOYL-D-ERYTHRO-SPHINGOSINE;
  (2S,3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL;
  (2S,3R,4E)-2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL
• ChEMBL: CHEMBL35292
• ZINC: ZINC000008860497
• PDB chain: 8uec Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8uec Structure of Trek-1(S131C mutant) with ML335
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): K45 T46 S48 T49 A300 K301 T303 K304
• Binding residue (residue number reindexed from 1): K9 T10 S12 T13 A251 K252 T254 K255
• Annotation score: 1

External links

• PDB: RCSB:8uec, PDBe:8uec, PDBj:8uec
• PDBsum: 8uec
• UniProt: P97438|KCNK2_MOUSE Potassium channel subfamily K member 2 (Gene Name=Kcnk2)