Structure of PDB 8szf Chain A Binding Site BS03

Receptor Information
>8szf Chain A (length=799) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGPDQRAQKKGDIILGGLFPIHFGVAAKDQDLKSRPESVECIRYNFRGFR
WLQAMIFAIEEINSSPALLPNLTLGYRIFDTCNTVSKALEATLSFVAQNK
IDSLHIPSTIAVVGATGSGVSTAVANLLGLFYIPQVSYASSSRLLSNKNQ
FKSFLRTIPNDEHQATAMADIIEYFRWNWVGTIAADDDYGRPGIEKFREE
AEERDICIDFSELISQYSDEEEIQHVVEVIQNSTAKVIVVFSSGPDLEPL
IKEIVRRNITGKIWLASEAWASSSLIAMPQYFHVVGGTIGFALKAGQIPG
FREFLKKVHPRKSVHNGFAKEFWEETFNCHLQEFRPLCTGDENISSVETP
YIDYTHLRISYNVYLAVYSIAHALQDIYTCLPGRGLFTNGSCADIKKVEA
WQVLKHLRHLNFTNNMGEQVTFDECGDLVGNYSIINWHLSPEDGSIVFKE
VGYYNVYAKKGERLFINEEKILWSGFSREVPFSNCSRDCLAGTRKGIIEG
EPTCCFECVECPDGEYSDETDASACNKCPDDFWSNENHTSCIAKEIEFLS
WTEPFGIALTLFAVLGIFLTAFVLGVFIKFRNTPIVKATNRELSYLLLFS
LLCCFSSSLFFIGEPQDWTCRLRQPAFGISFVLCISCILVKTNRVLNLQF
LLVFLCTFMQIVICVIWLYTAPPSSYRNQELEDEIIFITCHEGSLMALGF
LIGYTCLLAAICFFFAFKSRKLPENFNEAKFITFSMLIFFIVWISFIPAY
ASTYGKFVSAVEVIAILAASFGLLACIFFNKIYIILFKPSRNTIEEVRC
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 chain8szf Chain A Residue 1208 [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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PDB8szf Allosteric modulation and G-protein selectivity of the Ca2+-sensing receptor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q681 F684 I777 T780 W818 Y825
Binding residue
(residue number reindexed from 1)		Q624 F627 I702 T705 W743 Y750
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:8szf, PDBe:8szf, PDBj:8szf
PDBsum8szf
PubMed38326620
UniProtP41180|CASR_HUMAN Extracellular calcium-sensing receptor (Gene Name=CASR)

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