Structure of PDB 7f58 Chain R Binding Site BS01

Receptor Information
>7f58 Chain R (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCYEQLFVSPEVFVTLGVISLLENILVIVAIAKNKNLHSPMYFFICSLAV
ADMLVSVSNGSETIVITLLNSTSFTVNIDNVIDSVICSSLLASICSLLSI
AVDRYFTIFYALQYHNIMTVKRVGIIISCIWAACTVSGILFIIYSDSSAV
IICLITMFFTMLALMASLYVHMFLMARLHIKRIAVLPGTQGANMKGAITL
TILIGVFVVCWAPFFLHLIFYISCPQNPYCVCFMSHFNLYLILIMCNSII
DPLIYALRSQELRKTFKEIICCY
Ligand information
Ligand ID1I8
InChIInChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1
InChIKeyHLCHESOMJVGDSJ-LOYHVIPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@@H](NC2)C(=O)N[C@H](Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(NC2)C(=O)NC(Cc3ccc(cc3)Cl)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6
CACTVS 3.385Clc1ccc(C[CH](NC(=O)[CH]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
CACTVS 3.385Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)cc1
FormulaC33 H41 Cl N6 O2
Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
ChEMBLCHEMBL339053
DrugBank
ZINCZINC000036269777
PDB chain7f58 Chain R Residue 601 [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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PDB7f58 Structural insights into ligand recognition and activation of the melanocortin-4 receptor.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		F45 E100 D126 I129 C130 S188 L197 F261 H264 L265 Y268 F284
Binding residue
(residue number reindexed from 1)		F7 E62 D83 I86 C87 S145 L154 F214 H217 L218 Y221 F237
Annotation score1
Binding affinityBindingDB: IC50=1.2nM,EC50=3.6nM,Ki=3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004977 melanocortin receptor activity
GO:0004980 melanocyte-stimulating hormone receptor activity
GO:0005515 protein binding
GO:0017046 peptide hormone binding
GO:0031625 ubiquitin protein ligase binding
GO:0042562 hormone binding
GO:0042923 neuropeptide binding
Biological Process
GO:0002024 diet induced thermogenesis
GO:0006112 energy reserve metabolic process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007188 adenylate cyclase-modulating G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007631 feeding behavior
GO:0019222 regulation of metabolic process
GO:0030073 insulin secretion
GO:0032868 response to insulin
GO:0045780 positive regulation of bone resorption
GO:0060259 regulation of feeding behavior
GO:1903925 response to bisphenol A
GO:1903998 regulation of eating behavior
GO:1990680 response to melanocyte-stimulating hormone
GO:2000252 negative regulation of feeding behavior
GO:2000821 regulation of grooming behavior
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:7f58, PDBe:7f58, PDBj:7f58
PDBsum7f58
PubMed34433901
UniProtP32245|MC4R_HUMAN Melanocortin receptor 4 (Gene Name=MC4R)

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