Structure of PDB 3t7s Chain A Binding Site BS01

Receptor Information

>3t7s Chain A (length=246) Species: 435590 (Phocaeicola vulgatus ATCC 8482)

NLICDFFLNTERQGPGSPEVTLKALSFIDNLTNKSLIADLGCGTGGQTMI
LAQHVPGKITGIDFFPGFIERFNKNAEKLNLQNRVKGIVGSMDDLSFEKD
SLDLIWSEGAIYNIGFERGLKEWRNYLKPGGYLAVSESVWFTDQRPAEIH
DFWMSAYTEIDTVPNKVAQIQKAGYIPVATFILPENCWIEHYFAPQAKAE
EIFRRKHAGSRIVEELITSNHHEAELYSKYKAYYGYAFFICKKGFS

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: 3t7s Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3t7s Structural characterization of BVU_3255, a methyltransferase from human intestine antibiotic resistant pathogen Bacteroides vulgatus
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): R25 Q26 G54 C55 Q60 D76 F77 F81 S104 M105 E121 G122 N126
• Binding residue (residue number reindexed from 1): R12 Q13 G41 C42 Q47 D63 F64 F68 S91 M92 E108 G109 N113
• Annotation score: 4
• Binding affinity: MOAD: Ka=44500M^-1

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity

Biological Process

• GO:0032259 methylation

External links

• PDB: RCSB:3t7s, PDBe:3t7s, PDBj:3t7s
• PDBsum: 3t7s
• PubMed: 21872662
• UniProt: A6L5C0