Structure of PDB 7lck Chain R Binding Site BS01

Receptor Information
>7lck Chain R (length=390) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATVSLWETVQKWREYRRQCQRSLTEDPPPATDLFCNRTFDEYACWPDGEP
GSFVNVSCPWYLPWASSVPQGHVYRFCTAEGLWLQKDNSSLPWRDLSECE
ESSPEEQLLFLYIIYTVGYALSFSALVIASAILLGFRHLHCTRNYIHLNL
FASFILRALSVFIKDAALKWMYSTAAQQHQWDGLLSYQDSLSCRLVFLLM
QYCVAANYYWLLVEGVYLYTLLAFSVFSEQWIFRLYVSIGWGVPLLFVVP
WGIVKYLYEDEGCWTRNSNMNYWLIIRLPILFAIGVNFLIFVRVICIVVS
KLKANLMCKTDIKCRLAKSTLTLIPLLGTHEVIFAFVMDEHARGTLRFIK
LFTELSFTSFQGLMVAILYCFVNNEVQLEFRKSWERWRLE
Ligand information
Ligand IDUK4
InChIInChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1
InChIKeyHYBAKUMPISVZQP-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2c1
OpenEye OEToolkits 2.0.7c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4CC6CCO6)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(nc(c1)OCc2ccc(cc2F)C#N)C3CCN(CC3)Cc4nc5ccc(cc5n4C[C@@H]6CCO6)C(=O)O
CACTVS 3.385OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)c2c1
ACDLabs 12.01C1OC(C1)Cn6c(CN4CCC(c3cccc(OCc2c(cc(cc2)C#N)F)n3)CC4)nc5c6cc(C(O)=O)cc5
FormulaC31 H30 F N5 O4
Name2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
ChEMBLCHEMBL4518483
DrugBankDB16043
ZINC
PDB chain7lck 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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PDB7lck Evolving cryo-EM structural approaches for GPCR drug discovery.
Resolution3.24 Å
Binding residue
(original residue number in PDB)		S31 L32 W33 K197 F230 T298 R380 F381
Binding residue
(residue number reindexed from 1)		S4 L5 W6 K164 F197 T265 R347 F348
Annotation score1
Binding affinityBindingDB: EC50=0.950nM
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:0008528 G protein-coupled peptide receptor activity
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:7lck, PDBe:7lck, PDBj:7lck
PDBsum7lck
PubMed33957078
UniProtP43220|GLP1R_HUMAN Glucagon-like peptide 1 receptor (Gene Name=GLP1R)

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