Structure of PDB 9exy Chain B Binding Site BS01

Receptor Information
>9exy Chain B (length=135) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDHLLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKGQAASARQYH
VQFFGDAPERAWIFEKSLVAFEGEGQFEKLCQESSGKLRAQWEMGIVQAE
EAASMSVEERKAKFTFLYVLHLNPQVAKEAGIAAE
Ligand information
Ligand IDA1H7Z
InChIInChI=1S/C25H27N3O3/c1-16-6-7-18(14-28-10-4-3-5-11-28)12-20(16)25-24(17(2)31-27-25)19-8-9-21-22(13-19)30-15-23(29)26-21/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,29)
InChIKeyGCVYFXYBQCKHCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O)N4)CN5CCCCC5
CACTVS 3.385Cc1onc(c2cc(CN3CCCCC3)ccc2C)c1c4ccc5NC(=O)COc5c4
FormulaC25 H27 N3 O3
Name7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one
ChEMBL
DrugBank
ZINC
PDB chain9exy Chain B 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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PDB9exy Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
Resolution1.699 Å
Binding residue
(original residue number in PDB)		V230 Y233 W236 F266 F267 G268 A270 E272 Q321
Binding residue
(residue number reindexed from 1)		V17 Y20 W23 F53 F54 G55 A57 E59 Q91
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
External links
PDB RCSB:9exy, PDBe:9exy, PDBj:9exy
PDBsum9exy
PubMed38748070
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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