Structure of PDB 8jd0 Chain 2 Binding Site BS01

Receptor Information
>8jd0 Chain 2 (length=766) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRIN
RDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASLAPTAITGVIGGSY
SDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKA
MAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNICVATSEKVGRA
MSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVAS
DGWGALESVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPW
FREFWEQRFRCSFRQRDCAAHSLRAVPFEQESKIMFVVNAVYAMAHALHN
MHRALCPNTTRLCDAMRPVNGRRLYKDFVLNVKFDAPFRPADTHNEVRFD
RFGDGIGRYNIFTYLRAGSGRYRYQKVGYWAEGLTLDTSLIPWASPSAGP
LPASRCSEPCLQNEVKSVQPGEVCCWLCIPCQPYEYRLDEFTCADCGLGY
WPNASLTGCFELPQEYIRWGDAWAVGPVTIACLGALATLFVLGVFVRHNA
TPVVKASGRELCYILLGGVFLCYCMTFIFIAKPSTAVCTLRRLGLGTAFS
VCYSALLTKTNRIARIFRFISPASQVAICLALISGQLLIVVAWLVVEAPG
TGKETAPERREVVTLRCNHRDASMLGSLAYNVLLIALCTLYAFKTRKCPE
NFNEAKFIGFTMYTTCIIWLAFLPIFYVTSSDYRVQTTTMCVSVSLSGSV
VLGCLFAPKLHIILFQ
Ligand information
Ligand IDJ9R
InChIInChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1
InChIKeyPUIAIYDBFPDZPF-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C(F)(F)F)C(=O)N
CACTVS 3.385Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N
CACTVS 3.385Cn1cc(cn1)c2cc(nc3cc(CN4CCO[C@@H](C4)C(F)(F)F)ccc23)C(N)=O
FormulaC20 H20 F3 N5 O2
Name4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
ChEMBLCHEMBL3894759
DrugBank
ZINC
PDB chain8jd0 Chain 2 Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8jd0 Structural insights into dimerization and activation of the mGlu2-mGlu3 and mGlu2-mGlu4 heterodimers.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L639 G640 F643 M728 N735 T769 F780 M794
Binding residue
(residue number reindexed from 1)		L595 G596 F599 M674 N681 T715 F726 M740
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0001641 group II metabotropic glutamate receptor activity
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0004930 G protein-coupled receptor activity
GO:0005160 transforming growth factor beta receptor binding
GO:0005246 calcium channel regulator activity
GO:0005515 protein binding
GO:0005527 macrolide binding
GO:0005528 FK506 binding
GO:0008066 glutamate receptor activity
GO:0016247 channel regulator activity
GO:0030547 signaling receptor inhibitor activity
GO:0034713 type I transforming growth factor beta receptor binding
GO:0044325 transmembrane transporter binding
GO:0070411 I-SMAD binding
GO:0070697 activin receptor binding
GO:0097110 scaffold protein binding
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0003007 heart morphogenesis
GO:0006457 protein folding
GO:0006458 'de novo' protein folding
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007194 negative regulation of adenylate cyclase activity
GO:0007196 adenylate cyclase-inhibiting G protein-coupled glutamate receptor signaling pathway
GO:0007215 glutamate receptor signaling pathway
GO:0007216 G protein-coupled glutamate receptor signaling pathway
GO:0007268 chemical synaptic transmission
GO:0010467 gene expression
GO:0014047 glutamate secretion
GO:0014048 regulation of glutamate secretion
GO:0014059 regulation of dopamine secretion
GO:0014809 regulation of skeletal muscle contraction by regulation of release of sequestered calcium ion
GO:0022417 protein maturation by protein folding
GO:0030512 negative regulation of transforming growth factor beta receptor signaling pathway
GO:0032092 positive regulation of protein binding
GO:0032880 regulation of protein localization
GO:0032926 negative regulation of activin receptor signaling pathway
GO:0033554 cellular response to stress
GO:0035095 behavioral response to nicotine
GO:0042026 protein refolding
GO:0042110 T cell activation
GO:0042220 response to cocaine
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0050776 regulation of immune response
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0051966 regulation of synaptic transmission, glutamatergic
GO:0055010 ventricular cardiac muscle tissue morphogenesis
GO:0060292 long-term synaptic depression
GO:0060314 regulation of ryanodine-sensitive calcium-release channel activity
GO:0060347 heart trabecula formation
GO:0070588 calcium ion transmembrane transport
GO:0090461 intracellular glutamate homeostasis
GO:0097435 supramolecular fiber organization
GO:0099171 presynaptic modulation of chemical synaptic transmission
GO:1902991 regulation of amyloid precursor protein catabolic process
GO:1990000 amyloid fibril formation
GO:2001023 regulation of response to drug
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0014802 terminal cisterna
GO:0016020 membrane
GO:0016529 sarcoplasmic reticulum
GO:0030018 Z disc
GO:0030424 axon
GO:0030425 dendrite
GO:0033017 sarcoplasmic reticulum membrane
GO:0042734 presynaptic membrane
GO:0042995 cell projection
GO:0043005 neuron projection
GO:0045202 synapse
GO:0045211 postsynaptic membrane
GO:0097449 astrocyte projection
GO:0098562 cytoplasmic side of membrane
GO:0098978 glutamatergic synapse
GO:1990425 ryanodine receptor complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jd0, PDBe:8jd0, PDBj:8jd0
PDBsum8jd0
PubMed37286794
UniProtP62942|FKB1A_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP1A (Gene Name=FKBP1A);
Q14416|GRM2_HUMAN Metabotropic glutamate receptor 2 (Gene Name=GRM2)

[Back to BioLiP]