Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99347 | Target Info | |||
| Target Name | Metabotropic glutamate receptor 5 (mGluR5) | ||||
| Synonyms | MGLUR5; GPRC1E | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GRM5 | ||||
| Biochemical Class | GPCR glutamate | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Oleic acid | Ligand Info | |||
| Canonical SMILES | CCCCCCCCC=CCCCCCCCC(=O)O | ||||
| InChI | 1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- | ||||
| InChIKey | ZQPPMHVWECSIRJ-KTKRTIGZSA-N | ||||
| PubChem Compound ID | 445639 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4OO9 Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator mavoglurant | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
SPVQYLRWGD
577 PAPIAAVVFA587 CLGLLATLFV597 TVVFIIYRDT607 PVVKSSSREL617 CYIILAGICL 627 GYLCTFLIAK638 PKQIYCYLQR648 IGIGLSPAMS658 YSALVTKTYR668 AARILAMSKK 678 NIFEMLRIDE1011 GLRLKIYKDT1021 EGYYTIGIGH1031 LLTKSPSLNA1041 AKSELDKAIG 1051 RNTNGVITKD1061 EAEKLFNQDV1071 DAAVRGILRN1081 AKLKPVYDSL1091 DAVRRAALIN 1101 MVFQMGETGV1111 AGFTNSLRML1121 QQKRWDEAAV1131 NLAKSRWYNQ1141 TPNRAKRVIT 1151 TFRTGTWDAY1161 KISAAQLVIA697 FILICIQLGI707 IVALFIMEPP717 DIMVYLICNT 735 TNLGVVAPLG745 YNGLLILACT755 FYAFKTRNVP765 ANFNEAKYIA775 FTMYTTCIIW 785 LAFVPIYFGS795 NYKIITMCFS805 VSLSATVALG815 CMFVPKVYII825 LAKPERN |
|||||
|
|
SER568
4.034
PRO569
3.276
VAL570
3.209
ILE581
3.579
VAL584
3.677
VAL585
4.425
CYS588
3.654
LEU589
3.830
LEU592
4.176
PHE633
3.506
ILE636
3.245
ALA637
3.405
LYS638
4.050
TYR645
3.445
CYS702
4.998
LEU705
4.786
GLY706
4.530
|
|||||
| PDB ID: 5CGD Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242) | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [2] |
| PDB Sequence |
SPVQYLRWGD
577 PAPIAAVVFA587 CLGLLATLFV597 TVVFIIYRDT607 PVVKSSSREL617 CYIILAGICL 627 GYLCTFCLIA637 KPKQIYCYLQ647 RIGIGLSPAM657 SYSALVTKTY667 RAARILAMSK 677 KNIFEMLRID1010 EGLRLKIYKD1020 TEGYYTIGIG1030 HLLTKSPSLN1040 AAKSELDKAI 1050 GRNTNGVITK1060 DEAEKLFNQD1070 VDAAVRGILR1080 NAKLKPVYDS1090 LDAVRRAALI 1100 NMVFQMGETG1110 VAGFTNSLRM1120 LQQKRWDEAA1130 VNLAKSRWYN1140 QTPNRAKRVI 1150 TTFRTGTWDA1160 YKISACAQLV695 IAFILICIQL705 GIIVALFIME715 PPDIMVYLIC 733 NTTNLGVVAP743 LGYNGLLILA753 CTFYAFKTRN763 VPANFNEAKY773 IAFTMYTTCI 783 IWLAFVPIYF793 GSNYKIITMC803 FSVSLSATVA813 LGCMFVPKVY823 IILAKPER |
|||||
|
|
SER568
3.139
PRO569
3.252
VAL570
3.333
ILE581
3.999
VAL584
4.013
VAL585
4.307
CYS588
3.850
LEU589
3.841
LEU592
3.818
PHE633
3.693
ILE636
3.120
ALA637
3.646
LYS638
4.050
TYR645
3.048
ILE649
3.943
LEU705
3.984
|
|||||
| PDB ID: 5CGC Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [2] |
| PDB Sequence |
SPVQYLRWGD
577 PAPIAAVVFA587 CLGLLATLFV597 TVVFIIYRDT607 PVVKSSSREL617 CYIILAGICL 627 GYLCTFCLIA637 KPKQIYCYLQ647 RIGIGLSPAM657 SYSALVTKTY667 RAARILAMSK 677 KNIFEMLRID1010 EGLRLKIYKD1020 TEGYYTIGIG1030 HLLTKSPSLN1040 AAKSELDKAI 1050 GRNTNGVITK1060 DEAEKLFNQD1070 VDAAVRGILR1080 NAKLKPVYDS1090 LDAVRRAALI 1100 NMVFQMGETG1110 VAGFTNSLRM1120 LQQKRWDEAA1130 VNLAKSRWYN1140 QTPNRAKRVI 1150 TTFRTGTWDA1160 YKISACAQLV695 IAFILICIQL705 GIIVALFIME715 PPDIMVYLIC 733 NTTNLGVVAP743 LGYNGLLILA753 CTFYAFKTRN763 VPANFNEAKY773 IAFTMYTTCI 783 IWLAFVPIYF793 GSNYKIITMC803 FSVSLSATVA813 LGCMFVPKVY823 IILAKPERN |
|||||
|
|
SER568
3.316
PRO569
3.160
VAL570
3.317
ILE581
4.098
VAL584
4.087
VAL585
4.452
CYS588
3.846
LEU589
3.730
LEU592
4.001
PHE633
3.492
ILE636
3.088
ALA637
3.808
LYS638
4.109
TYR645
3.106
ILE649
3.451
LEU705
4.039
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain. Nature. 2014 Jul 31;511(7511):557-62. | ||||
| REF 2 | Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile). J Med Chem. 2015 Aug 27;58(16):6653-64. | ||||
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