Structure of PDB 8szg Chain A Binding Site BS01

Receptor Information
>8szg Chain A (length=830) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQFKS
FLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREEAEE
RDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPLIKE
IVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPGFRE
FLKKVHPRKSVHNGFAKEFWEETFNCHLQEFRPLCTGDENISSVETPYID
YTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEAWQV
LKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKEVGY
YNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEGEPT
CCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLSWTE
PFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFSLLC
CFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLLVFEAKI
PTSFHRKWWGLNLQFLLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEI
IFITCHEGSLMALGFLIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFS
MLIFFIVWISFIPAYASTYGKFVSAVEVIAILAASFGLLACIFFNKIYII
LFKPSRNTIEEVRCSTAAHAFKVAARATLR
Ligand information
Ligand IDYP4
InChIInChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
InChIKeyVDHAWDNDOKGFTD-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385C[CH](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F
CACTVS 3.385C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23
ACDLabs 12.01FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1
FormulaC22 H22 F3 N
NameN-[(1R)-1-(naphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
ChEMBLCHEMBL1201284
DrugBankDB01012
ZINCZINC000001550499
PDB chain8szg Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8szg Allosteric modulation and G-protein selectivity of the Ca2+-sensing receptor
Resolution3.6 Å
Binding residue
(original residue number in PDB)		F684 I777 F814 W818 Y825
Binding residue
(residue number reindexed from 1)		F624 I717 F754 W758 Y765
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8szg, PDBe:8szg, PDBj:8szg
PDBsum8szg
PubMed38326620
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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