Structure of PDB 3ku1 Chain A Binding Site BS01

Receptor Information

>3ku1 Chain A (length=214) Species: 1313 (Streptococcus pneumoniae)

MISKRLELVASFVSQGAILLDVGSDHAYLPIELVERGQIKSAIAGEVVEG
PYQSAVKNVEAHGLKEKIQVRLANGLAAFEETDQVSVITIAGMGGRLIAR
ILEEGLGKLANVERLILQPNNREDDLRIWLQDHGFQIVAESILEEAGKFY
EILVVEAGQMKLSASDVRFGPFLSKEVSPVFVQKWQKEAEKLEFALEERQ
VLVDKIQAIKEVLH

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: 3ku1 Chain A Residue 226

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ku1 Crystal structure of Streptococcus pneumoniae Sp1610, a putative tRNA (m1A22) methyltransferase in complex with S-adenosyl-L-methionine
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): R5 G23 E46 V47 N74 G75 A91 G92 M93 I101
• Binding residue (residue number reindexed from 1): R5 G23 E46 V47 N74 G75 A91 G92 M93 I101
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.36: Transferred entry: 2.1.1.217, 2.1.1.218, 2.1.1.219 and 2.1.1.220.

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0160105 tRNA (adenine(22)-N1)-methyltransferase activity

Biological Process

• GO:0032259 methylation

External links

• PDB: RCSB:3ku1, PDBe:3ku1, PDBj:3ku1
• PDBsum: 3ku1
• UniProt: A0A0H2UR54