Structure of PDB 7na8 Chain R Binding Site BS01

Receptor Information
>7na8 Chain R (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLSSMAFS
DLLIFLCMPLDLVRLWQPWNFGDLLCKLFQFVSESCTYAKVLTITALSVE
RYFAICFPLRAKVVVTKGRVKLVIFVIWAVAFCSAGPIFVLVGVEHEPWD
TNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYSLIGRKLWRRRD
QNHKQTVKMLAVVVFAFILCWLPFHVGRYLFSKSFEPGSLEIAQISQYCN
LVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLGF
Ligand information
Ligand ID1KD
InChIInChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
InChIKeyUMUPQWIGCOZEOY-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O
CACTVS 3.385CC(C)(N)C(=O)N[CH](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4ccccc34)[S](C)(=O)=O
ACDLabs 12.01CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(c1ccccc12)S(C)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N[C@H](COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NC(COCc1ccccc1)C(=O)N2CCC3(CC2)CN(c4c3cccc4)S(=O)(=O)C)N
FormulaC27 H36 N4 O5 S
Name1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-seryl)-1,2-dihydrospiro[indole-3,4'-piperidine]
ChEMBLCHEMBL13817
DrugBankDB18214
ZINCZINC000001543181
PDB chain7na8 Chain R Residue 401 [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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PDB7na8 Structural basis of human ghrelin receptor signaling by ghrelin and the synthetic agonist ibutamoren
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R102 L103 Q120 S123 E124 L210 M213 V214 R283 F286 Q302 N305 L306
Binding residue
(residue number reindexed from 1)		R64 L65 Q80 S83 E84 L166 M169 V170 R228 F231 Q247 N250 L251
Annotation score1
Binding affinityBindingDB: IC50=2.0nM,Ki=10.2nM,EC50=1.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001616 growth hormone secretagogue receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0016520 growth hormone-releasing hormone receptor activity
GO:0017046 peptide hormone binding
GO:0042562 hormone binding
Biological Process
GO:0007165 signal transduction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007283 spermatogenesis
GO:0007565 female pregnancy
GO:0007611 learning or memory
GO:0008154 actin polymerization or depolymerization
GO:0008343 adult feeding behavior
GO:0009725 response to hormone
GO:0009755 hormone-mediated signaling pathway
GO:0010700 negative regulation of norepinephrine secretion
GO:0030252 growth hormone secretion
GO:0032094 response to food
GO:0032099 negative regulation of appetite
GO:0032100 positive regulation of appetite
GO:0032354 response to follicle-stimulating hormone
GO:0032355 response to estradiol
GO:0032691 negative regulation of interleukin-1 beta production
GO:0032715 negative regulation of interleukin-6 production
GO:0032720 negative regulation of tumor necrosis factor production
GO:0032869 cellular response to insulin stimulus
GO:0036321 ghrelin secretion
GO:0040018 positive regulation of multicellular organism growth
GO:0043134 regulation of hindgut contraction
GO:0043568 positive regulation of insulin-like growth factor receptor signaling pathway
GO:0045923 positive regulation of fatty acid metabolic process
GO:0045927 positive regulation of growth
GO:0046676 negative regulation of insulin secretion
GO:0046697 decidualization
GO:0048009 insulin-like growth factor receptor signaling pathway
GO:0050728 negative regulation of inflammatory response
GO:0051963 regulation of synapse assembly
GO:0051969 regulation of transmission of nerve impulse
GO:0060123 regulation of growth hormone secretion
GO:0060259 regulation of feeding behavior
GO:0060416 response to growth hormone
GO:0071222 cellular response to lipopolysaccharide
GO:0071548 response to dexamethasone
GO:0090327 negative regulation of locomotion involved in locomotory behavior
GO:0097067 cellular response to thyroid hormone stimulus
GO:0098696 regulation of neurotransmitter receptor localization to postsynaptic specialization membrane
GO:0099170 postsynaptic modulation of chemical synaptic transmission
GO:0099175 regulation of postsynapse organization
GO:0120058 positive regulation of small intestinal transit
GO:1902065 response to L-glutamate
GO:1903672 positive regulation of sprouting angiogenesis
GO:1904000 positive regulation of eating behavior
GO:1904349 positive regulation of small intestine smooth muscle contraction
GO:1905333 regulation of gastric motility
GO:1905564 positive regulation of vascular endothelial cell proliferation
GO:1990314 cellular response to insulin-like growth factor stimulus
GO:2000110 negative regulation of macrophage apoptotic process
Cellular Component
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0043005 neuron projection
GO:0045121 membrane raft
GO:0097060 synaptic membrane
GO:0098685 Schaffer collateral - CA1 synapse
GO:0098794 postsynapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7na8, PDBe:7na8, PDBj:7na8
PDBsum7na8
PubMed
UniProtQ92847|GHSR_HUMAN Growth hormone secretagogue receptor type 1 (Gene Name=GHSR)

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