Structure of PDB 7mdn Chain D Binding Site BS01

Receptor Information
>7mdn Chain D (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHLLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKKSARQYHVQFF
GDAPERAWIFEKSLVAFEGEGQFEKLCQESAKQATKAEKIKLLKPISGKL
RAQWEMGIVQAEEAASMSVEERKAKFTFLY
Ligand information
Ligand IDY6V
InChIInChI=1S/C17H16N2O3S/c20-16-10-22-15-8-11(3-6-14(15)18-16)17(21)19(12-4-5-12)9-13-2-1-7-23-13/h1-3,6-8,12H,4-5,9-10H2,(H,18,20)
InChIKeyXPHOPAPMJBSLFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(sc1)CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4
CACTVS 3.385O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C4CC4
FormulaC17 H16 N2 O3 S
Name~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
ChEMBL
DrugBank
ZINCZINC000030302978
PDB chain7mdn Chain C Residue 401 [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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PDB7mdn A chemical probe targeting the PWWP domain alters NSD2 nucleolar localization.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		K317 A320
Binding residue
(residue number reindexed from 1)		K99 A102
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
External links
PDB RCSB:7mdn, PDBe:7mdn, PDBj:7mdn
PDBsum7mdn
PubMed34782742
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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