Structure of PDB 6g2c Chain A Binding Site BS01

Receptor Information
>6g2c Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKFQVGDLVWSKVGTYPWWPCMVSSDPQLEVHTKINTRGAREYHVQFFSN
QPERAWVHEKRVREYKGHKQYEELLAEQKIRKPRPQRERAQWDIGIAHAE
KALKMTREERIEQYTFIYIDK
Ligand information
Ligand IDEHT
InChIInChI=1S/C14H14N4O/c1-9-12(10(2)19-17-9)13-14(18(3)8-16-13)11-4-6-15-7-5-11/h4-8H,1-3H3
InChIKeyXPQAEPLMWBAUIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2c(n(cn2)C)c3ccncc3
CACTVS 3.385Cn1cnc(c1c2ccncc2)c3c(C)onc3C
FormulaC14 H14 N4 O
Name3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)-1,2-oxazole
ChEMBL
DrugBank
ZINC
PDB chain6g2c 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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PDB6g2c Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		V278 Y281 W284 F312 S314 Q316 E318 Q367
Binding residue
(residue number reindexed from 1)		V13 Y16 W19 F47 S49 Q51 E53 Q91
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.66,Kd=22uM
Enzymatic activity
Enzyme Commision number 2.1.1.370: [histone H3]-lysine(4) N-dimethyltransferase.
2.1.1.371: [histone H3]-lysine(27) N-dimethyltransferase.
External links
PDB RCSB:6g2c, PDBe:6g2c, PDBj:6g2c
PDBsum6g2c
PubMed31285596
UniProtQ9BZ95|NSD3_HUMAN Histone-lysine N-methyltransferase NSD3 (Gene Name=NSD3)

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