Structure of PDB 6j06 Chain C Binding Site BS02

Receptor Information

>6j06 Chain C (length=187) Species: 9606 (Homo sapiens)

GAYNEWKKALFKPADVILDPKTANPILLVSEDQRSVQRAKEPQDLPDNPE
RFNWHYCVLGCESFISGRHYWEVEVGDRKEWHIGVCSKNVQRKGWVKMTP
ENGFWTMGLTDGNKYRTLTEPRTNLKLPKPPKKVGVFLDYETGDISFYNA
VDGSHIHTFLDVSFSEALYPVFRILTLEPTALTICPA

Ligand information

• Ligand ID: 99C
• InChI: InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+
• InChIKey: UZMNPEQMXYMHTH-WUXMJOGZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO
  OpenEye OEToolkits 2.0.6: Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
  ACDLabs 12.01: OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
  CACTVS 3.385: Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
  CACTVS 3.385: Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1
• Formula: C12 H18 O8 P2
• Name: (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
• PDB chain: 6j06 Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6j06 A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V gamma 9V delta 2 T Cell Activation.
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): W350 H351 Y352 R412 R418 R469 L471
• Binding residue (residue number reindexed from 1): W54 H55 Y56 R116 R122 R173 L175
• Annotation score: 1

External links

• PDB: RCSB:6j06, PDBe:6j06, PDBj:6j06
• PDBsum: 6j06
• PubMed: 30902636
• UniProt: O00481|BT3A1_HUMAN Butyrophilin subfamily 3 member A1 (Gene Name=BTN3A1)