Structure of PDB 8t1t Chain A Binding Site BS01

Receptor Information

>8t1t Chain A (length=262) Species: 211586 (Shewanella oneidensis MR-1)

GSLVCVGTGLQLAGQISVLSRSYIEHADIVFSLLPDGFSQRWLTKLNPNV
INLQQFYAQNGEVKNRRDTYEQMVNAILDAVRAGKKTVCALYGHPGVFAC
VSHMAITRAKAEGFSAKMEPGISAEACLWADLGIDPGNSGHQSFEASQFM
FFNHVPDPTTHLLLWQIAIAGEHTLTQFHTSSDRLQILVEQLNQWYPLDH
EVVIYEAANLPIQAPRIERLPLANLPQAHLMPISTLLIPPAKKLEYNYAI
LAKLGIGPEDLG

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: 8t1t Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8t1t RiPP enzyme heterocomplex structure-guided discovery of a bacterial borosin alpha- N -methylated peptide natural product.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): Y93 G94 H95 V98 F99 S124 A125 W166 Q167 E207 A208 P233 I234 S235 T236
• Binding residue (residue number reindexed from 1): Y92 G93 H94 V97 F98 S123 A124 W165 Q166 E206 A207 P232 I233 S234 T235
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8t1t, PDBe:8t1t, PDBj:8t1t
• PDBsum: 8t1t
• PubMed: 37799586
• UniProt: Q8EGW3