Structure of PDB 7mdn Chain A Binding Site BS01

Receptor Information
>7mdn Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDHLLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKSARQYHVQFF
GDAPERAWIFEKSLVAFEGEGQFEKLCQESAKTKAEKIKLLKPISGKLRA
QWEMGIVQAEEAASMSVEERKAKFTFLY
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 A 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)		V230 Y233 W236 F266 F267 G268 A270 E272 L318 Q321
Binding residue
(residue number reindexed from 1)		V17 Y20 W23 F49 F50 G51 A53 E55 L98 Q101
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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