Structure of PDB 9ayf Chain R Binding Site BS04

Receptor Information

>9ayf Chain R (length=816) Species: 9606 (Homo sapiens)

GPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFRW
LQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNKI
DSLNIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQF
KSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEA
EERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLI
KEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGF
REFLKKVHPRKSVHNGFAKEFWEETFNCHLRPLCTGDENISSVETPYIDY
THLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQVL
KHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGYY
NVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPTC
CFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTEP
FGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLCC
FSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLLVFEAKIP
TSFHRKWWGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEII
FITCHEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSM
LIFFIVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIIL
FKPSRNTIEEVRCSTA

Ligand information

• Ligand ID: AV0
• InChI: InChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
• InChIKey: MADJBYLAYPCCOO-VWHTXWAPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
  ACDLabs 12.01: C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(CO)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O
  CACTVS 3.385: CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  CACTVS 3.385: CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
• Formula: C47 H88 O22
• Name: Lauryl Maltose Neopentyl Glycol;
  2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
  2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
• PDB chain: 9ayf Chain R Residue 1010

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9ayf Promiscuous G-protein activation by the calcium-sensing receptor
• Resolution: 3.6 Å
• Binding residue (original residue number in PDB): R795 A804 K805
• Binding residue (residue number reindexed from 1): R734 A743 K744
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004930 G protein-coupled receptor activity

Biological Process

• GO:0007186 G protein-coupled receptor signaling pathway

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:9ayf, PDBe:9ayf, PDBj:9ayf
• PDBsum: 9ayf
• PubMed: 38632411
• UniProt: P41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)