Structure of PDB 9exx Chain A Binding Site BS01

Receptor Information
>9exx Chain A (length=148) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKGQKKSARQYHVQF
FGDAPERAWIFEKSLVAFEGEGQFEKLCQESAKQAPTKAEKIKLLKPISG
KLRAQWEMGIVQAEEAASMSVEERKAKFTFLYVGDQLHLNPQVAKEAG
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
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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)		V230 Y233 W236 F266 F267 G268 A270 E272 Q321
Binding residue
(residue number reindexed from 1)		V14 Y17 W20 F50 F51 G52 A54 E56 Q105
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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