Structure of PDB 8r42 Chain A Binding Site BS01

Receptor Information
>8r42 Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKLVCYYTSWSQYREGDGSCFPDALDRFLCTHIIYSFANISNDHIDTWEW
NDVTLYGMLNTLKNRNPNLKTLLSVGGWNFGSQRFSKIASNTQSRRTFIK
SVPPFLRTHGFDGLDLAWLYPGRRDKQHFTTLIKEMKAEFIKEAQPGKKQ
LLLSAALSAGKVTIDSSYDIAKISQHLDFISIMTYDFHGWRGTTGHHSPL
FRGQEDASPDRFSNTDYAVGYMLRLGAPASKLVMGIPTFGRSFTLASSET
GVGAPISGPGIPGRFTKEAGTLAYYEICDFLRGATVHRILGQQVPYATKG
NQWVGYDDQESVKSKVQYLKDRQLAGAMVWALDLDDFQGSFCGQDLRFPL
TNAIKDALAAT
Ligand information
Ligand IDXUC
InChIInChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1
InChIKeyXCVVDQHGTQAUAD-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(CC2)N3CCC[C@@H]3Cc4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(C[C@H]2CCCN2C3CCN(CC3)c4ccccn4)cc1
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(CC2)N3CCCC3Cc4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1
FormulaC21 H26 Cl N3
Name2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
ChEMBL
DrugBank
ZINC
PDB chain8r42 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

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PDB8r42 Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		Y27 W99 A177 M204 Y206 D207 F261 T288 E290 T293 L294 A295 W352 L356
Binding residue
(residue number reindexed from 1)		Y6 W78 A156 M183 Y185 D186 F239 T266 E268 T271 L272 A273 W330 L334
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8r42, PDBe:8r42, PDBj:8r42
PDBsum8r42
PubMed38427954
UniProtP36222|CH3L1_HUMAN Chitinase-3-like protein 1 (Gene Name=CHI3L1)

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