Structure of PDB 5l2k Chain E Binding Site BS01

Receptor Information

>5l2k Chain E (length=242) Species: 9606 (Homo sapiens)

AGVTQTPKFRVLKTGQSMTLLCAQDMNHEYMYWYRQDPGMGLRLIHYSVG
EGTTAKGEVPDGYNVSRLKKQNFLLGLESAAPSQTSVYFCASSPRLAGDE
QFFGPGTRLTVLEDLKNVFPPEVAVFEPSEAEISHTQKATLVCLATGFYP
DHVELSWWVNGKEVHSGVCTDPQPLKEQPALNDSRYALSSRLRVSATFWQ
NPRNHFRCQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRAD

Ligand information

• Ligand ID: 70E
• InChI: InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1
• InChIKey: YOCZDGRJDQLKHW-GWLFWXKWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
  OpenEye OEToolkits 2.0.5: CCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.385: CCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.385: CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 12.01: C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O
• Formula: C42 H82 O8
• Name: 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose;
  C36
• ChEMBL: GLUCOSE MONOMYCOLATE; C36 GMM
• PDB chain: 5l2k Chain E Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5l2k T cell receptor recognition of CD1b presenting a mycobacterial glycolipid.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): Y31 R109 L110 A111 D113
• Binding residue (residue number reindexed from 1): Y30 R95 L96 A97 D99
• Annotation score: 1

External links

• PDB: RCSB:5l2k, PDBe:5l2k, PDBj:5l2k
• PDBsum: 5l2k
• PubMed: 27807341