Structure of PDB 8fbg Chain B Binding Site BS05

Receptor Information
>8fbg Chain B (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKPPPYKHIKVNRPIGRVQIFTADLSEIPRCNCKATDENPCGIDSECINR
MLLYECHPTVCPAGGRCQNQCFSKRQYPEVEIFRTLQRGWGLRTKTDIKK
GEFVNECVGELIDEEECRARIRYAQEHDITNFYMLTLDKDRIIDAGPKGN
YARFMNHCCQPNCETQKWSVNGDTRVGLFALSDIKAGTELTFNYNLECLG
NGKTVCKCGAPNCSGFLG
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain8fbg Chain B Residue 3005 [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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PDB8fbg Crystal structure of NSD1
Resolution2.29 Å
Binding residue
(original residue number in PDB)		R1850 G1851 W1852 T1892 N1893 F1894 Y1895 R1915 F1916 N1918 H1919 Y1956 N1963 C1968 L1979
Binding residue
(residue number reindexed from 1)		R88 G89 W90 T130 N131 F132 Y133 R153 F154 N156 H157 Y194 N201 C206 L217
Annotation score5
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:8fbg, PDBe:8fbg, PDBj:8fbg
PDBsum8fbg
PubMed
UniProtO88491|NSD1_MOUSE Histone-lysine N-methyltransferase, H3 lysine-36 specific (Gene Name=Nsd1)

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