Structure of PDB 6ko5 Chain A Binding Site BS01

Receptor Information
>6ko5 Chain A (length=398) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDK
SPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAY
IQKYLPAPLLAGVTATCVALFVVGIAGNLLTMLVVSRFRELRTTTNLYLS
SMAFSDLLIFLCMPLDLVRLWQYRPWNFGDLLCKLFQFVSESCTYAKVLT
ITALSVERYFAICFPLRAKVVVTKGRVKLVIFVIWAVAFCSAGPIFVLVG
VEHEQGTDPWDTNECRPTEFAVRSGLLTVMVWVSSIFFFLPVFCLTVLYS
LIGRKLWRRRRGDAVVGASLRDQNHKQTVKMLAVVVFAFILCWLPFHVGR
YLFSKSFEPSQYCNLVSFVLFYLSAAINPILYNIMSKKYRVAVFRLLG
Ligand information
Ligand ID8QX
InChIInChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLMBFVVBQYYWDKN-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(nc2C(=O)N1CC3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br
OpenEye OEToolkits 2.0.6CC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br
CACTVS 3.385CC(C)N1CCC[C@@H](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
FormulaC23 H26 Br F N4 O2
Name6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
ChEMBLCHEMBL1956994
DrugBank
ZINCZINC000073294106
PDB chain6ko5 Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ko5 Structure of an antagonist-bound ghrelin receptor reveals possible ghrelin recognition mode.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		D99 R102 S123 E124 I178 L181 R283 F286 F309 F312
Binding residue
(residue number reindexed from 1)		D166 R169 S190 E191 I245 L248 R350 F353 F368 F371
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ko5, PDBe:6ko5, PDBj:6ko5
PDBsum6ko5
PubMed32814772
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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