Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T92076 | Target Info | |||
| Target Name | Extracellular calcium-sensing receptor (CASR) | ||||
| Synonyms | hCasR; Parathyroid cell calciumreceptor; Parathyroid cell calcium-sensing receptor 1; Parathyroid calcium receptor; Parathyroid Cell calcium-sensing receptor; PCaR1; GPRC2A; CaSR | ||||
| Target Type | Successful Target | ||||
| Gene Name | CASR | ||||
| Biochemical Class | GPCR glutamate | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Cyclomethyltryptophan | Ligand Info | |||
| Canonical SMILES | C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O | ||||
| InChI | 1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 | ||||
| InChIKey | FSNCEEGOMTYXKY-JTQLQIEISA-N | ||||
| PubChem Compound ID | 449440 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7SIL Structure of positive allosteric modulator-bound active human calcium-sensing receptor | ||||||
| Method | Electron microscopy | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
GPDQRAQKKG
30 DIILGGLFPI40 HFGVAAKDQD50 LKSRPESVEC60 IRYNFRGFRW70 LQAMIFAIEE 80 INSSPALLPN90 LTLGYRIFDT100 CNTVSKALEA110 TLSFVAQNKI120 DSLIPSTIAV 141 VGATGSGVST151 AVANLLGLFY161 IPQVSYASSS171 RLLSNKNQFK181 SFLRTIPNDE 191 HQATAMADII201 EYFRWNWVGT211 IAADDDYGRP221 GIEKFREEAE231 ERDICIDFSE 241 LISQYSDEEE251 IQHVVEVIQN261 STAKVIVVFS271 SGPDLEPLIK281 EIVRRNITGK 291 IWLASEAWAS301 SSLIAMPQYF311 HVVGGTIGFA321 LKAGQIPGFR331 EFLKKVHPRK 341 SVHNGFAKEF351 WEETFNCHLR392 PLCTGDENIS402 SVETPYIDYT412 HLRISYNVYL 422 AVYSIAHALQ432 DIYTCLPGRG442 LFTNGSCADI452 KKVEAWQVLK462 HLRHLNFTNN 472 MGEQVTFDEC482 GDLVGNYSII492 NWHLSPEDGS502 IVFKEVGYYN512 VYAKKGERLF 522 INEEKILWSG532 FSREVPFSNC542 SRDCLAGTRK552 GIIEGEPTCC562 FECVECPDGE 572 YSDETDASAC582 NKCPDDFWSN592 ENHTSCIAKE602 IEFLSWTEPF612 GIALTLFAVL 622 GIFLTAFVLG632 VFIKFRNTPI642 VKATNRELSY652 LLLFSLLCCF662 SSSLFFIGEP 672 QDWTCRLRQP682 AFGISFVLCI692 SCILVKTNRV702 LNLQFLLVFL730 CTFMQIVICV 740 IWLYTAPPSS750 YRNQELEDEI760 IFITCHEGSL770 MALGFLIGYT780 CLLAAICFFF 790 AFKSRKLPEN800 FNEAKFITFS810 MLIFFIVWIS820 FIPAYASTYG830 KFVSAVEVIA 840 ILAASFGLLA850 CIFFNKIYII860 L
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| PDB ID: 7SIM Structure of positive allosteric modulator-free active human calcium-sensing receptor | ||||||
| Method | Electron microscopy | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
GPDQRAQKKG
30 DIILGGLFPI40 HFGVAAKDQD50 LKSRPESVEC60 IRYNFRGFRW70 LQAMIFAIEE 80 INSSPALLPN90 LTLGYRIFDT100 CNTVSKALEA110 TLSFVAQNKI120 DSLIPSTIAV 141 VGATGSGVST151 AVANLLGLFY161 IPQVSYASSS171 RLLSNKNQFK181 SFLRTIPNDE 191 HQATAMADII201 EYFRWNWVGT211 IAADDDYGRP221 GIEKFREEAE231 ERDICIDFSE 241 LISQYSDEEE251 IQHVVEVIQN261 STAKVIVVFS271 SGPDLEPLIK281 EIVRRNITGK 291 IWLASEAWAS301 SSLIAMPQYF311 HVVGGTIGFA321 LKAGQIPGFR331 EFLKKVHPRK 341 SVHNGFAKEF351 WEETFNCHLR392 PLCTGDENIS402 SVETPYIDYT412 HLRISYNVYL 422 AVYSIAHALQ432 DIYTCLPGRG442 LFTNGSCADI452 KKVEAWQVLK462 HLRHLNFTNN 472 MGEQVTFDEC482 GDLVGNYSII492 NWHLSPEDGS502 IVFKEVGYYN512 VYAKKGERLF 522 INEEKILWSG532 FSREVPFSNC542 SRDCLAGTRK552 GIIEGEPTCC562 FECVECPDGE 572 YSDETDASAC582 NKCPDDFWSN592 ENHTSCIAKE602 IEFLSWTEPF612 GIALTLFAVL 622 GIFLTAFVLG632 VFIKFRNTPI642 VKATNRELSY652 LLLFSLLCCF662 SSSLFFIGEP 672 QDWTCRLRQP682 AFGISFVLCI692 SCILVKTNRV702 LNLQFLLVFL730 CTFMQIVICV 740 IWLYTAPPSS750 YRNQELEDEI760 IFITCHEGSL770 MALGFLIGYT780 CLLAAICFFF 790 AFKSRKLPEN800 FNEAKFITFS810 MLIFFIVWIS820 FIPAYASTYG830 KFVSAVEVIA 840 ILAASFGLLA850 CIFFNKIYII860 L
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| PDB ID: 7E6T Structural insights into the activation of human calcium-sensing receptor | ||||||
| Method | Electron microscopy | Resolution | 3.00 Å | Mutation | No | [2] |
| PDB Sequence |
PDQRAQKKGD
31 IILGGLFPIH41 FGVAAKDQDL51 KSRPESVECI61 RYNFRGFRWL71 QAMIFAIEEI 81 NSSPALLPNL91 TLGYRIFDTC101 NTVSKALEAT111 LSFVAQNKID121 SLNFCNCSEH 134 IPSTIAVVGA144 TGSGVSTAVA154 NLLGLFYIPQ164 VSYASSSRLL174 SNKNQFKSFL 184 RTIPNDEHQA194 TAMADIIEYF204 RWNWVGTIAA214 DDDYGRPGIE224 KFREEAEERD 234 ICIDFSELIS244 QYSDEEEIQH254 VVEVIQNSTA264 KVIVVFSSGP274 DLEPLIKEIV 284 RRNITGKIWL294 ASEAWASSSL304 IAMPQYFHVV314 GGTIGFALKA324 GQIPGFREFL 334 KKVHPRKSVH344 NGFAKEFWEE354 TFNCHLRPLC395 TGDENISSVE405 TPYIDYTHLR 415 ISYNVYLAVY425 SIAHALQDIY435 TCLPGRGLFT445 NGSCADIKKV455 EAWQVLKHLR 465 HLNFTNNMGE475 QVTFDECGDL485 VGNYSIINWH495 LSPEDGSIVF505 KEVGYYNVYA 515 KKGERLFINE525 EKILWSGFSR535 EVPFSNCSRD545 CLAGTRKGII555 EGEPTCCFEC 565 VECPDGEYSD575 ETDASACNKC585 PDDFWSNENH595 TSCIAKEIEF605 LSWTEPFGIA 615 LTLFAVLGIF625 LTAFVLGVFI635 KFRNTPIVKA645 TNRELSYLLL655 FSLLCCFSSS 665 LFFIGEPQDW675 TCRLRQPAFG685 ISFVLCISCI695 LVKTNRVLLV705 FEANLQFLLV 728 FLCTFMQIVI738 CVIWLYTAPP748 SSYRNQELED758 EIIFITCHEG768 SLMALGFLIG 778 YTCLLAAICF788 FFAFKSRKLP798 ENFNEAKFIT808 FSMLIFFIVW818 ISFIPAYAST 828 YGKFVSAVEV838 IAILAASFGL848 LACIFFNKIY858 IIL
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| PDB ID: 5FBK Crystal structure of the extracellular domain of human calcium sensing receptor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
PDQRAQKKGD
31 IILGGLFPIH41 FGVAAKDQDL51 KSRPESVECI61 RYNFRGFRWL71 QAMIFAIEEI 81 NSSPALLPNL91 TLGYRIFDTC101 NTVSKALEAT111 LSFVAQNKID121 SLNLDEFCNC 131 SEHIPSTIAV141 VGATGSGVST151 AVANLLGLFY161 IPQVSYASSS171 RLLSNKNQFK 181 SFLRTIPNDE191 HQATAMADII201 EYFRWNWVGT211 IAADDDYGRP221 GIEKFREEAE 231 ERDIIDFSEL242 ISQYSDEEEI252 QHVVEVIQNS262 TAKVIVVFSS272 GPDLEPLIKE 282 IVRRNITGKI292 WLASEAWASS302 SLIAMPQYFH312 VVGGTIGFAL322 KAGQIPGFRE 332 FLKKVHPRKS342 VHNGFAKEFW352 EETFNCHLRP393 LCTGDENISS403 VETPYIDYTH 413 LRISYNVYLA423 VYSIAHALQD433 IYTCLPGRGL443 FTNGSCADIK453 KVEAWQVLKH 463 LRHLNFTNNM473 GEQVTFDEGD484 LVGNYSIINW494 HLSPEDGSIV504 FKEVGYYNVY 514 AKKGERLFIN524 EEKILWSGFS534 REVPF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TCR or .TCR2 or .TCR3 or :3TCR;style chemicals stick;color identity;select .A:66 or .A:70 or .A:145 or .A:146 or .A:147 or .A:168 or .A:169 or .A:170 or .A:171 or .A:187 or .A:190 or .A:218 or .A:297 or .A:298 or .A:416; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5FBH Crystal structure of the extracellular domain of human calcium sensing receptor with bound Gd3+ | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| PDB Sequence |
GPDQRAQKKG
30 DIILGGLFPI40 HFGVAAKDQD50 LKSRPESVEC60 IRYNFRGFRW70 LQAMIFAIEE 80 INSSPALLPN90 LTLGYRIFDT100 CNTVSKALEA110 TLSFVAQNKI120 DSTIAVVGAT 145 GSGVSTAVAN155 LLGLFYIPQV165 SYASSSRLLS175 NKNQFKSFLR185 TIPNDEHQAT 195 AMADIIEYFR205 WNWVGTIAAD215 DDYGRPGIEK225 FREEAEERDI235 IDFSELISQY 246 SDEEEIQHVV256 EVIQNSTAKV266 IVVFSSGPDL276 EPLIKEIVRR286 NITGKIWLAS 296 EAWASSSLIA306 MPQYFHVVGG316 TIGFALKAGQ326 IPGFREFLKK336 VHPRKSVHNG 346 FAKEFWEETF356 NCHLQFRPLC395 TGDENISSVE405 TPYIDYTHLR415 ISYNVYLAVY 425 SIAHALQDIY435 TCLPGRGLFT445 NGSCADIKKV455 EAWQVLKHLR465 HLNFTNNMGE 475 QVTFDEGDLV486 GNYSIINWHL496 SPEDGSIVFK506 EVGYYNVYAK516 KGERLFINEE 526 KILWSGFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TCR or .TCR2 or .TCR3 or :3TCR;style chemicals stick;color identity;select .B:66 or .B:70 or .B:145 or .B:146 or .B:147 or .B:168 or .B:169 or .B:170 or .B:171 or .B:187 or .B:190 or .B:218 or .B:297 or .B:298 or .B:416; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Symmetric activation and modulation of the human calcium-sensing receptor. Proc Natl Acad Sci U S A. 2021 Dec 21;118(51):e2115849118. | ||||
| REF 2 | Structural insights into the activation of human calcium-sensing receptor. Elife. 2021 Sep 1;10:e68578. | ||||
| REF 3 | Structural basis for regulation of human calcium-sensing receptor by magnesium ions and an unexpected tryptophan derivative co-agonist. Sci Adv. 2016 May 27;2(5):e1600241. | ||||
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