Structure of PDB 7f83 Chain A Binding Site BS01

Receptor Information
>7f83 Chain A (length=396) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQLFPAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLSS
MAFSDLLIFLCMPLDLVRLWQYRPWNFGDLLCKLFQFVSESCTYAKVLTI
TALSVERYFAICFPLRATKGRVKLVIFVIWAVAFCSAGPIFVLVGVEHWD
TNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYSLIGRKLWRRRG
TTMADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPK
LEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTT
RNAYIQKYLRDQNHKQTVKMLAVVVFAFILCWLPFHVGRYLFSKSFEPGS
LEIAQISQYCNLVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLGF
Ligand information
Ligand ID1KQ
InChIInChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1
InChIKeyZIUDADZJCKGWKR-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ncn1)c2ccc3c(c2)CCC3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C
OpenEye OEToolkits 2.0.7Cc1cc(ncn1)c2ccc3c(c2)CC[C@H]3N4CC5(C4)CCN(CC5)C(=O)Cc6cn7cc(sc7n6)C
CACTVS 3.385Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[CH]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
CACTVS 3.385Cc1sc2nc(CC(=O)N3CCC4(CC3)CN(C4)[C@@H]5CCc6cc(ccc56)c7cc(C)ncn7)cn2c1
FormulaC29 H32 N6 O S
Name 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
ChEMBLCHEMBL3287218
DrugBankDB14870
ZINCZINC000072317087
PDB chain7f83 Chain A Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f83 Molecular mechanism of agonism and inverse agonism in ghrelin receptor.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		C95 D99 R102 C116 F119 Q120 S123 F272 C275 W276 S308 F309 F312
Binding residue
(residue number reindexed from 1)		C61 D65 R68 C82 F85 Q86 S89 F328 C331 W332 S364 F365 F368
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0022900 electron transport chain
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

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Biological Process
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Cellular Component
External links
PDB RCSB:7f83, PDBe:7f83, PDBj:7f83
PDBsum7f83
PubMed35027551
UniProtP0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC);
Q92847|GHSR_HUMAN Growth hormone secretagogue receptor type 1 (Gene Name=GHSR)

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