Structure of PDB 8gtg Chain A Binding Site BS01

Receptor Information
>8gtg Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEILNEEKKSKVHYHVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRN
IIHANLIAAFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTN
FFWMFGEGCYLHTAIVLTDRLRAWMFICIGWGVPFPIIVAWAIGKLYYDN
EKCWAGKRPGVYTDYIYQGPMALVLLINFIFLFNIVRILMTKLRASTTSE
TIQARKAVKATLVLLPLLGITYMLAFVNPGEDEVSRVVFIYFNAFLESFQ
GFFVSVFACFLNS
Ligand information
Ligand IDCW9
InChIInChI=1S/C21H28BrN5O4/c1-13-18(19-16(30-5)11-15(22)12-17(19)31-6)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3
InChIKeyHRAPPNKLKGTORN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC
OpenEye OEToolkits 2.0.7Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC
FormulaC21 H28 Br N5 O4
Name8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8gtg Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gtg Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F162 F203 M206 L280 N283 F284 L320 L323
Binding residue
(residue number reindexed from 1)		F60 F101 M104 L175 N178 F179 L215 L218
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
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:8gtg, PDBe:8gtg, PDBj:8gtg
PDBsum8gtg
PubMed37653040
UniProtP34998|CRFR1_HUMAN Corticotropin-releasing factor receptor 1 (Gene Name=CRHR1)

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