Structure of PDB 6ue6 Chain A Binding Site BS02

Receptor Information
>6ue6 Chain A (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDHLLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKKSARQYHVQF
FGDAPERAWIFEKSLVAFEGEGQFEKLCQESAKQAPTKAEKIKLLKPISG
KLRAQWEMGIVQAEEAASMSVEERKAKFTFLY
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
Global viewLocal viewStructure summary

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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)		K317 A320
Binding residue
(residue number reindexed from 1)		K101 A104
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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