Structure of PDB 6g27 Chain A Binding Site BS01

Receptor Information
>6g27 Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKFQVGDLVWSKVGTYPWWPCMVSSDPQLEVHTKINTRGAREYHVQFFSN
QPERAWVHEKRVREYKGHKQYEELLAEKIRKPRPQRERAQWDIGIAHAEK
ALKMTREERIEQYTFIYID
Ligand information
Ligand IDEHE
InChIInChI=1S/C16H19N3O/c1-12-11-15(20)19(14-7-9-17-10-8-14)18-16(12)13-5-3-2-4-6-13/h2-6,11,14,17H,7-10H2,1H3
InChIKeyTWZULJZXADJJPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC1=CC(=O)N(N=C1c2ccccc2)C3CCNCC3
FormulaC16 H19 N3 O
Name5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
ChEMBLCHEMBL5270364
DrugBank
ZINCZINC000072397705
PDB chain6g27 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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PDB6g27 Fragment-based discovery of a chemical probe for the PWWP1 domain of NSD3.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V278 Y281 W284 F312 S314 E318 R319
Binding residue
(residue number reindexed from 1)		V13 Y16 W19 F47 S49 E53 R54
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.14,Kd=731uM
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:6g27, PDBe:6g27, PDBj:6g27
PDBsum6g27
PubMed31285596
UniProtQ9BZ95|NSD3_HUMAN Histone-lysine N-methyltransferase NSD3 (Gene Name=NSD3)

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