Structure of PDB 4k5y Chain C Binding Site BS01

Receptor Information
>4k5y Chain C (length=248) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRNIIHANLIAAFILRN
ATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEGCYLHTA
IVLTDRLRAWMFICIGWGVPFPIIVAWAIGKLYYDNEKCWAGKRPGVYTD
YIYQGPMALVLLINFIFLFNIVRILMTKLRASTTSETIQARKAVKATLVL
LPLLGITYMLAFVNPGEDEVSRVVFIYFNAFLESFQGFFVSVFACFLN
Ligand information
Ligand ID1Q5
InChIInChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)
InChIKeyVIZBSVDBNLAVAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
OpenEye OEToolkits 1.7.6CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
CACTVS 3.370CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
FormulaC21 H30 N2 O
Name3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
ChEMBLCHEMBL270948
DrugBank
ZINCZINC000014975027
PDB chain4k5y Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k5y Structure of class B GPCR corticotropin-releasing factor receptor 1.
Resolution2.977 Å
Binding residue
(original residue number in PDB)		F203 M206 G210 L280 N283 F284 T316 L320 L323 Y327
Binding residue
(residue number reindexed from 1)		F87 M90 G94 L161 N164 F165 T197 L201 L204 Y208
Annotation score1
Enzymatic activity
Enzyme Commision number ?
3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004888 transmembrane signaling receptor activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007166 cell surface receptor signaling pathway
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4k5y, PDBe:4k5y, PDBj:4k5y
PDBsum4k5y
PubMed23863939
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P34998|CRFR1_HUMAN Corticotropin-releasing factor receptor 1 (Gene Name=CRHR1)

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