Structure of PDB 6ue6 Chain D Binding Site BS01

Receptor Information
>6ue6 Chain D (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKGARQYHVQFFGDAP
ERAWIFEKSLVAFEGEGQFEKLCQESAKQAKIKLLKPISGKLRAQWEMGI
VQAEEAASMSVEERKAKFTF
Ligand information
Ligand IDQ5D
InChIInChI=1S/C16H14N2OS/c17-10-12-3-5-13(6-4-12)16(19)18(14-7-8-14)11-15-2-1-9-20-15/h1-6,9,14H,7-8,11H2
InChIKeyWYAGGMZTARRIDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N
OpenEye OEToolkits 2.0.7c1cc(sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N
ACDLabs 12.01c1(ccc(cc1)C(N(C2CC2)Cc3sccc3)=O)C#N
FormulaC16 H14 N2 O S
Name4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
ChEMBLCHEMBL4758943
DrugBank
ZINCZINC000030303842
PDB chain6ue6 Chain D Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ue6 Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V230 Y233 W236 F266 G268 A270 E272 Q321
Binding residue
(residue number reindexed from 1)		V13 Y16 W19 F45 G47 A49 E51 Q95
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
External links
PDB RCSB:6ue6, PDBe:6ue6, PDBj:6ue6
PDBsum6ue6
PubMed33522809
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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