Structure of PDB 7w6l Chain E Binding Site BS03

Receptor Information

>7w6l Chain E (length=151) Species: 9606 (Homo sapiens)

LGSKSSQYRKMKTEWKSNVYLARSRIQGLGLYAARDIEKHTMVIEYIGTI
IRNEVANRKEKLYESQNRGVYMFRMDNDHVIDATLTGGPARYINHSCAPN
CVAEVVTFERGHKIIISSSRRIQKGEELCYDYKFDKIPCHCGAVNCRKWM
N

Ligand information

• Ligand ID: SAH
• InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
• InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
• SMILES:
  CACTVS 3.341: N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
  CACTVS 3.341: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
• Formula: C14 H20 N6 O5 S
• Name: S-ADENOSYL-L-HOMOCYSTEINE
• ChEMBL: CHEMBL418052
• DrugBank: DB01752
• ZINC: ZINC000004228232
• PDB chain: 7w6l Chain E Residue 5002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7w6l Structural basis for product specificities of MLL family methyltransferases.
• Resolution: 2.26 Å
• Binding residue (original residue number in PDB): I4780 Q4781 G4782 L4783 Y4825 R4845 Y4846 N4848 H4849 Y4886 C4899 H4900 M4910
• Binding residue (residue number reindexed from 1): I26 Q27 G28 L29 Y71 R91 Y92 N94 H95 Y132 C139 H140 M150
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.364: [histone H3]-lysine(4) N-methyltransferase.

External links

• PDB: RCSB:7w6l, PDBe:7w6l, PDBj:7w6l
• PDBsum: 7w6l
• PubMed: 36108631
• UniProt: Q8NEZ4|KMT2C_HUMAN Histone-lysine N-methyltransferase 2C (Gene Name=KMT2C)