Structure of PDB 9fce Chain B Binding Site BS01

Receptor Information

>9fce Chain B (length=209) Species: 1931 (Streptomyces sp.)

PTTFDALRRQLIPSFDLIYEAAVRTVAATVPTAPRVLDLGAGTGLLSAAI
LRELPDSEVVLVDRSELMLTQARGRFGVTVQTGDLTDPLPEGGFDAVVSG
LAIHHLSHTGKRDLFRRIREALRPGGVFVNVEQVQGPLPHLESLYDSQHE
LHVIREQAPAHEWAAGRERMKFDVCIDLETQLQWLRDAGFRSVDCLAKDF
RFATYAGWV

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: 9fce Chain B Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9fce Deciphering the SAM- and metal-dependent mechanism of O-methyltransferases in cystargolide and belactosin biosynthesis: A structure-activity relationship study.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Y33 G54 A55 G56 D77 R78 M82 D102 L103 G118 L119 H123
• Binding residue (residue number reindexed from 1): Y19 G40 A41 G42 D63 R64 M68 D84 L85 G100 L101 H105
• Annotation score: 4

External links

• PDB: RCSB:9fce, PDBe:9fce, PDBj:9fce
• PDBsum: 9fce
• PubMed: 39121999
• UniProt: A0A1W6R583