Structure of PDB 7e14 Chain R Binding Site BS01

Receptor Information
>7e14 Chain R (length=375) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEPG
SFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECEE
SSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNLF
ASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLMQ
YCVAANYYWLLVEGVYLYTLLAFSVLSEQWIFRLYVSIGWGVPLLFVVPW
GIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVNFLIFVRVICIVVSK
LKADIKCRLAKSTLTLIPLLGTHEVIFAGTLRFIKLFTELSFTSFQGLMV
AILYCFVNNEVQLEFRKSWERWRLE
Ligand information
Ligand IDV6G
InChIInChI=1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1
InChIKeyUSUWIEBBBWHKNI-KHIFEHGGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN(C3C)C(=O)c4cc5cc(ccc5n4C6(CC6C)C7=NOC(=O)N7)C8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C
CACTVS 3.385C[CH]1C[C]1(n2c(cc3cc(ccc23)[CH]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[CH]5C)C%11=NOC(=O)N%11
CACTVS 3.385C[C@H]1C[C@@]1(n2c(cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(=O)N%11
ACDLabs 12.01c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)nc6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%11(C=%10NC(=O)ON=%10)CC%11C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc(ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H]8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C
FormulaC48 H48 F2 N10 O5
Name3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
ChEMBLCHEMBL4446782
DrugBank
ZINC
PDB chain7e14 Chain R Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e14 Molecular insights into ago-allosteric modulation of the human glucagon-like peptide-1 receptor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S31 E34 E138 L141 L144 Y145 Y148 K197 D198 A200 L201 K202 Y205 Y220 C226 V229 F230 M233 T298
Binding residue
(residue number reindexed from 1)		S3 E6 E104 L107 L110 Y111 Y114 K163 D164 A166 L167 K168 Y171 Y186 C192 V195 F196 M199 T264
Annotation score1
Binding affinityBindingDB: EC50=600nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0004967 glucagon receptor activity
GO:0005515 protein binding
GO:0017046 peptide hormone binding
GO:0038023 signaling receptor activity
GO:0044508 glucagon-like peptide 1 receptor activity
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007190 activation of adenylate cyclase activity
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0007611 learning or memory
GO:0008016 regulation of heart contraction
GO:0019933 cAMP-mediated signaling
GO:0031204 post-translational protein targeting to membrane, translocation
GO:0045776 negative regulation of blood pressure
GO:0045777 positive regulation of blood pressure
GO:0046879 hormone secretion
GO:0071377 cellular response to glucagon stimulus
GO:1990911 response to psychosocial stress
Cellular Component
GO:0005886 plasma membrane
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:7e14, PDBe:7e14, PDBj:7e14
PDBsum7e14
PubMed34145245
UniProtP43220|GLP1R_HUMAN Glucagon-like peptide 1 receptor (Gene Name=GLP1R)

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