Structure of PDB 7lmt Chain D Binding Site BS02

Receptor Information
>7lmt 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 chain7lmt Chain D 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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PDB7lmt Histone-lysine N-methyltransferase NSD2-PWWP1 with compound MRT10241866a
Resolution2.27 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)		V16 Y19 W22 F49 F50 G51 A53 E55 L100 Q103
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
External links
PDB RCSB:7lmt, PDBe:7lmt, PDBj:7lmt
PDBsum7lmt
PubMed
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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