Structure of PDB 6kqq Chain A Binding Site BS02

Receptor Information
>6kqq Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDKKPPPYKHIKVNRPIGRVQIFTADLSEIPRCNCKATDENPCGIDSECI
NRMLLYECHPTVCPAGGRCQNQCFSKRQYPEVEIFRTLQRGWGLRTKTDI
KKGEFVNEYVGELIDEEECRARIRYAQEHDITNFYMLTLDKDRIIDAGPK
GNYARFMNHCCQPNCETQKWSVNGDTRVGLFALSDIKAGTELTFNYNLEC
LGNGKTVCKCGAPNCSGFLGVRP
Ligand information
Ligand IDDQL
InChIInChI=1S/C7H6N2OS2/c8-7-9-6-4(10)1-3(11)2-5(6)12-7/h1-2,10-11H,(H2,8,9)
InChIKeyFNDYLLSGAMIYJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc2c(c1O)nc(s2)N)S
CACTVS 3.385Nc1sc2cc(S)cc(O)c2n1
FormulaC7 H6 N2 O S2
Name2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol
ChEMBL
DrugBank
ZINC
PDB chain6kqq Chain A Residue 2102 [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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PDB6kqq Covalent inhibition of NSD1 histone methyltransferase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F1996 Y2058 C2062 L2063 G2064 G2066 K2067 T2068 G2082
Binding residue
(residue number reindexed from 1)		F134 Y196 C200 L201 G202 G204 K205 T206 G220
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6kqq, PDBe:6kqq, PDBj:6kqq
PDBsum6kqq
PubMed32868895
UniProtQ96L73|NSD1_HUMAN Histone-lysine N-methyltransferase, H3 lysine-36 specific (Gene Name=NSD1)

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