Structure of PDB 8fbh Chain A Binding Site BS04

Receptor Information

>8fbh Chain A (length=232) Species: 10090 (Mus musculus)

GKELRQLQEDRKNDKKPPPYKHIKVNRPIGRVQIFTADLSEIPRCNCKAT
DENPCGIDSECINRMLLYECHPTVCPAGGRCQNQCFSKRQYPEVEIFRTL
QRGWGLRTKTDIKKGEFVNEYVGELIDEEECRARIRYAQEHDITNFYMLT
LDKDRIIDAGPKGNYARFMNHCCQPNCEAQKWSVNGDTRVGLFALSDIKA
GTELTFNYNLECLGNGKTVCKCGAPNCSGFLG

Ligand information

• Ligand ID: SAM
• InChI: InChI=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
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[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 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[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
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 8fbh Chain A Residue 2004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fbh Crystal structure of NSD1
• Resolution: 2.32 Å
• Binding residue (original residue number in PDB): R1850 W1852 T1892 N1893 F1894 Y1895 R1915 F1916 N1918 H1919 Y1956 N1963
• Binding residue (residue number reindexed from 1): R102 W104 T144 N145 F146 Y147 R167 F168 N170 H171 Y208 N215
• Annotation score: 5

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

External links

• PDB: RCSB:8fbh, PDBe:8fbh, PDBj:8fbh
• PDBsum: 8fbh
• UniProt: O88491|NSD1_MOUSE Histone-lysine N-methyltransferase, H3 lysine-36 specific (Gene Name=Nsd1)