Structure of PDB 9exx Chain B Binding Site BS01

Receptor Information
>9exx Chain B (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKSARQYHVQFFGDA
PERAWIFEKSLVAFEGEGQFEKLCQESAKQAPTKAEKIKLLKPISGKLRA
QWEMGIVQAEEAASMSVEERKAKFTFLY
Ligand information
Ligand IDA1H7Y
InChIInChI=1S/C26H22N4O3/c1-16-8-9-18(26(32)28-19-6-4-3-5-7-19)12-20(16)24-25(30(2)15-27-24)17-10-11-21-22(13-17)33-14-23(31)29-21/h3-13,15H,14H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyIRSPYYYZACJWSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc5NC(=O)COc5c4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccccc5
FormulaC26 H22 N4 O3
Name4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain9exx Chain A Residue 403 [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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PDB9exx Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
Resolution1.943 Å
Binding residue
(original residue number in PDB)		G316 K317 A320
Binding residue
(residue number reindexed from 1)		G96 K97 A100
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
External links
PDB RCSB:9exx, PDBe:9exx, PDBj:9exx
PDBsum9exx
PubMed38748070
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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