Structure of PDB 8r41 Chain A Binding Site BS01

Receptor Information
>8r41 Chain A (length=358) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEW
NDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIK
SVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQ
LLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGAWRGTTGHHSP
LFRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSE
TGVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATK
GNQWVGYDDQESVKSKVQYLKDRQLAGAMVWALDLDDFQGSFLRFPLTNA
IKDALAAT
Ligand information
Ligand IDXUF
InChIInChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3
InChIKeyZIMCMBNSEPJKGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3
CACTVS 3.385COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3
FormulaC19 H26 Br N3 O S
Name~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8r41 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8r41 Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y27 W99 M204 Y206 D207 F261 R263 T288 E290 T293 W352
Binding residue
(residue number reindexed from 1)		Y6 W78 M183 Y185 D186 F240 R242 T267 E269 T272 W331
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8r41, PDBe:8r41, PDBj:8r41
PDBsum8r41
PubMed38427954
UniProtP36222|CH3L1_HUMAN Chitinase-3-like protein 1 (Gene Name=CHI3L1)

[Back to BioLiP]