Structure of PDB 8gle Chain A Binding Site BS01

Receptor Information

>8gle Chain A (length=280) Species: 9606 (Homo sapiens)

FQGPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKPW
SKGNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGCE
LHSGGAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQG
IMETVRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSPGPGRLQ
LVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVAD
GEAAGLSCRVKHSSLEGQDIILYWRGSGLN

Ligand information

• Ligand ID: SGF
• InChI: InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1
• InChIKey: BXSULSOCJNTUJS-YTBMLWRQSA-N
• SMILES:
  ACDLabs 12.01: O=S(=O)(O)OC1C(O)C(OC(OCC(N)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
  CACTVS 3.370: CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)N)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O
  CACTVS 3.370: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O
• Formula: C24 H47 N O10 S
• Name: (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo-beta-D-galactopyranoside;
  Sphingosine-1-galactoside-3-sulfate
• ZINC: ZINC000064633940
• PDB chain: 8gle Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gle CD1 lipidomes reveal lipid-binding motifs and size-based antigen-display mechanisms
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): F10 H38 Y73 A100 I154 T157 V158
• Binding residue (residue number reindexed from 1): F7 H35 Y70 A97 I151 T154 V155
• Annotation score: 1

External links

• PDB: RCSB:8gle, PDBe:8gle, PDBj:8gle
• PDBsum: 8gle
• PubMed: 37725977
• UniProt: P29016|CD1B_HUMAN T-cell surface glycoprotein CD1b (Gene Name=CD1B)