Structure of PDB 9exw Chain A Binding Site BS01

Receptor Information
>9exw 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 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
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		V230 Y233 W236 F266 G268 A270 E272 Q321
Binding residue
(residue number reindexed from 1)		V14 Y17 W20 F50 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:9exw, PDBe:9exw, PDBj:9exw
PDBsum9exw
PubMed38748070
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

[Back to BioLiP]