Structure of PDB 5yyl Chain B Binding Site BS01

Receptor Information

>5yyl Chain B (length=375) Species: 7460 (Apis mellifera)

NKSLPILHEWKFFDYDFGSDERRQDAILSGEYDYKNNYPSDIDQWHDKIF
VTMLRYNGVPSSLNVISKKVGDGGPLLQPYPDWSFAKYDCSIVSASKLAI
DKCDRLWVLDSGLVNNTQPMCSPKLLTFDLTTSQLLKQVEIPVAVNATTG
KRLSSLAVQCDTMVYIADEKGEGLIVYHNDSFHRLTSNTFDYDPKFTKMT
DGTAQDGISGMALSPMTNNLYYSPVASTSLYYVNTEQFQQYEGVQNILDT
QSSAKVVSKSGVLFFGLVGDSALGCWNEHRTLERHNIRTVAQSDETLQMI
ASMKIKEALPHVPIFDRYINREYILVLSNKMQKMDFNFDDVNFRIMNANV
NELILNTRCENPDNDRTPFKISIHL

Ligand information

• Ligand ID: 94R
• InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
• InChIKey: INDVLXYUCBVVKW-PXBBAZSNSA-N
• SMILES:
  ACDLabs 12.01: C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(CC/C(C(C)C)=C)C)C
  CACTVS 3.385: CC(C)C(=C)CC[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
  OpenEye OEToolkits 2.0.6: C[C@H](CCC(=C)C(C)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
  OpenEye OEToolkits 2.0.6: CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.385: CC(C)C(=C)CC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C28 H46 O
• Name: (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol;
  24-methylenecholesterol
• ChEMBL: CHEMBL477971
• ZINC: ZINC000005358679
• PDB chain: 5yyl Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5yyl Architecture of the native major royal jelly protein 1 oligomer.
• Resolution: 2.65 Å
• Binding residue (original residue number in PDB): F369 F426
• Binding residue (residue number reindexed from 1): F315 F369
• Annotation score: 1

External links

• PDB: RCSB:5yyl, PDBe:5yyl, PDBj:5yyl
• PDBsum: 5yyl
• PubMed: 30135511
• UniProt: O18330|MRJP1_APIME Major royal jelly protein 1 (Gene Name=MRJP1)