Structure of PDB 4bqu Chain B Binding Site BS01

Receptor Information

>4bqu Chain B (length=149) Species: 34631 (Rhipicephalus appendiculatus)

PSMPAINTQTLYLAGHSSKLFERNVGCVKTRYLNQTGDWVTRSLIYVFTF
DTEPWVTQAGAFQVKWEPYSPLLRVKASDYVRDNLGAKPDYFIRTYDNDF
LLLSDLKEVRSTCSLWVTLKYVDRIPETINRTFYTICPDPVPVPFDERC

Ligand information

• Ligand ID: CLR
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.341: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  ACDLabs 10.04: OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
  OpenEye OEToolkits 1.5.0: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
  CACTVS 3.341: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C27 H46 O
• Name: CHOLESTEROL
• ChEMBL: CHEMBL112570
• DrugBank: DB04540
• ZINC: ZINC000003875383
• PDB chain: 4bqu Chain B Residue 575

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bqu Structural basis of cholesterol binding by a novel clade of dendritic cell modulators from ticks.
• Resolution: 2.36 Å
• Binding residue (original residue number in PDB): L21 E23 F63 L86 W117
• Binding residue (residue number reindexed from 1): L20 E22 F62 L85 W116
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4bqu, PDBe:4bqu, PDBj:4bqu
• PDBsum: 4bqu
• PubMed: 29167574
• UniProt: M1MR49|JAP_RHIAP Japanin