Structure of PDB 8trd Chain B Binding Site BS01

Receptor Information
>8trd Chain B (length=733) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKIEGDLVLGGLFPINEKGTGTEECGRINEDRGIQRLEAMLFAIDEINKD
NYLLPGVKLGVHILDTCSRDTYALEQSLEFVRASLTKVEQENIPLLIAGV
IGGSYSSVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDF
YQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFEQEARLRNICIATAE
KVGRSNIRKSYDSVIRELLQKPNARVVVLFMRSDDSRELIAAANRVNASF
TWVASDGWGAQESIVKGSEHVAYGAITLELASHPVRQFDRYFQSLNPYNN
HRNPWFRDFWEQKFQCSLQQVCDKHLAIDSSNYEQESKIMFVVNAVYAMA
HALHKMQRTLCPNTTKLCDAMKILDGKKLYKEYLLKINFTAPFNPDSIVK
FDTFGDGMGRYNVFNLQYSYLKVGHWAETLSLDVDSIHWSRNSVPTSQCS
DPCAPNEMKNMQPGDVCCWICIPCEPYEYLVDEFTCMDCGPGQWPDLSGC
YNLPYKWEDAWAIGPVTIACLGFLCTCIVITVFIKGRELCYILLFGVSLS
YCMTFFFIAKPSPVICALRRLGLGTSFAICYSALLTKTNCIAISPSSQVF
ICLGLILVQIVMVSVWLILETPGTRRYTLPEKRETVILKCNVKDSSMLIS
LTYDVVLVILCTVYAFKTRKCPENFNEAKFIGFTMYTTCIIWLAFLPIFY
VTSSDYRVQTTTMCISVSLSGFVVLGCLFAPKV
Ligand information
Ligand IDZ99
InChIInChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1
InChIKeyVLZBRVJVCCNPRJ-KPHUOKFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(c3ccccc3O2)C[C@]([C@H]4C[C@@H]4C(=O)O)(C(=O)O)N
CACTVS 3.352N[C@@](CC1c2ccccc2Oc3ccccc13)([C@H]4C[C@@H]4C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)(C(=O)O)N
CACTVS 3.352N[C](CC1c2ccccc2Oc3ccccc13)([CH]4C[CH]4C(O)=O)C(O)=O
FormulaC20 H19 N O5
Name2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-alanine;
(1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
ChEMBLCHEMBL432038
DrugBank
ZINCZINC000003826602
PDB chain8trd Chain B Residue 1001 [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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PDB8trd Structural basis of allosteric modulation of metabotropic glutamate receptor activation and desensitization
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R64 R68 S149 Y150 S151 A172 S173 T174 Y222 D301 K389
Binding residue
(residue number reindexed from 1)		R32 R36 S104 Y105 S106 A127 S128 T129 Y177 D256 K338
Annotation score1
External links
PDB RCSB:8trd, PDBe:8trd, PDBj:8trd
PDBsum8trd
PubMed39090128
UniProtP31422|GRM3_RAT Metabotropic glutamate receptor 3 (Gene Name=Grm3)

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