Structure of PDB 9exw Chain B Binding Site BS01

Receptor Information
>9exw Chain B (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKSARQYHVQFFGDAP
ERAWIFEKSLVAFEGEGQFEKLCQESAKQAPTKAEKIKLLKPISGKLRAQ
WEMGIVQAEEAASMSVEERKAKFTF
Ligand information
Ligand IDA1H7X
InChIInChI=1S/C25H23N5O2/c1-16-5-6-17(12-27-19-4-3-9-26-13-19)10-20(16)24-25(30(2)15-28-24)18-7-8-21-22(11-18)32-14-23(31)29-21/h3-11,13,15,27H,12,14H2,1-2H3,(H,29,31)
InChIKeyAPUAYMXUHLOPLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)N4)CNc5cccnc5
CACTVS 3.385Cn1cnc(c2cc(CNc3cccnc3)ccc2C)c1c4ccc5NC(=O)COc5c4
FormulaC25 H23 N5 O2
Name7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one
ChEMBL
DrugBank
ZINC
PDB chain9exw Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9exw Identification of Novel Potent NSD2-PWWP1 Ligands Using Structure-Based Design and Computational Approaches.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		K317 A320
Binding residue
(residue number reindexed from 1)		K96 A99
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
External links
PDB RCSB:9exw, PDBe:9exw, PDBj:9exw
PDBsum9exw
PubMed38748070
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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