Structure of PDB 4z9g Chain A Binding Site BS01

Receptor Information
>4z9g Chain A (length=421) Species: 9606,10693 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKVHYHVAAIINYLGHCISLVALLVAFVLFLRARSIRCLRNIIHANLIA
AFILRNATWFVVQLTMSPEVHQSNVGWCRLVTAAYNYFHVTNFFWMFGEG
CYLHTAIVLTNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLSV
AKSELDKAIGRNSNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSL
DAVRRSALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQ
TPNRAKRVIATFRTGTWDAYLTDRLRAWMFICIGWGVPFPIIVAWAIGKL
YYDNEKCWAGKRPGVYTDYIYQGPMALVLLINFIFLFNIVRILMTKLRAS
TTSETIQARKAVKATLVLLPLLGITYMLAFVNPGEDEVSRVVFIYFNAFL
ESFQGFFVSVFACFLNSEVRS
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 chain4z9g Chain A Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4z9g Decoding Corticotropin-Releasing Factor Receptor Type 1 Crystal Structures.
Resolution3.183 Å
Binding residue
(original residue number in PDB)		F203 G210 L280 N283 F284 L287 T316 L320 L323
Binding residue
(residue number reindexed from 1)		F93 G100 L329 N332 F333 L336 T365 L369 L372
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E120 D129
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:4z9g, PDBe:4z9g, PDBj:4z9g
PDBsum4z9g
PubMed28183242
UniProtC3V2B5;
P34998|CRFR1_HUMAN Corticotropin-releasing factor receptor 1 (Gene Name=CRHR1)

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