Structure of PDB 8c45 Chain A Binding Site BS01

Receptor Information

>8c45 Chain A (length=1218) Species: 568708 (Salmonella enterica subsp. enterica serovar Typhimurium str. D23580)

MNTNNIKKYAPQARNQFRDAVIQKLTTLGISADKKGNLQIADAELVGETM
RYYPKSTLTRRDRLVKRAREQGFDVLVEHCAYTWFNRLCAIRYMEIHGYL
DHGFHMLSHPDNPTGFEVLDHVPEVAEALLPEKKAQLVEMKLSGNQDEAI
YRELLLAQCHALHRAMPFLFEAVDDEAELLLPDNLTRTDSILRGLVDGIP
EEDWQEVEVIGWLYQFYISEKKDAVIGKVVKSEDIPAATQLFTPNWIVQY
LVQNSVGRQWLQTYPDSPLKGKMDYYIEPAEQTPEVQAQLAAITPASIEP
ESIKVLDPACGSGHILIEVYNVLKNIYEERGYRARDIPQLILENNIFGLD
IDDRAAQLSGFALLMMARQDDRRIFTRDVRLNIVSLQESLHLDIAKLWQQ
LNFHQQNQTGSMGAENTALAHTDSAEYQLLMRTLKRFVNAKTLGSLIQVP
QEEEAELKAFLEALYRMEQEGDFQQKAAAKAFIPYIQQAWILAQRYDAVV
ANPPYMGGKGMNSELKEFAKNNFPDSKADLFAMFMQNAFSLLKENGFNAQ
VNMQSWMFLSSYEALRNWLLDNKTFITMAHLGARAFGQISGEVVQTTAWV
IKNQHSERYQPVFFRLIDGREEVKKSDLLLRKNIFDKFTQHDFKNIPGMP
IAYWIDLPSLLSFRHHKKLGEKIALKAGMSTGDNIKFQRYWYEVSIKKTL
ITNKESNTKIDIHNIKWFPCSSGGEYRKWYGNNEIVVNWENNGYEIRNFK
FENGKTRSAVRNDEYYFREGITWSKISQGNFCVRYRPKGFVFDDTGRCGF
SNNKNELLYAAGLMCTPVVNHYLSILAPTLSFTSGELASVPYPEIEDEII
ELVTNAIEIAKNDWDSQEQSWDYVCSPLLEHNSTQLLRNIYKQKINTNIK
LVETLLLIENTINNIFIDKLQLDKTIIKAVLQSEITLLCNPNYRYKNIQD
HTDLTNKYYTDITIDILSYIIGCMMGRYSLDREGLVYAHEGNKGFAELVA
EDAYKTFPADNDGILPLMDDEWFDDDVTSRVKEFVRTVWGEEHLQENLEF
IAESLCLYAIKPKKGESALDTIRRYLSTQFWKDHMKMYKKRPIYWLFSSG
KEKAFECLVYLHRYNDATLARMRTEYVVPLLARYQANIDRLNEQVDGASG
GEATRLKRERDSLSKKFNELRSFDDRLRHYADMRISIDLDDGVKVNYGKF
GDLLADVKAITGNAPEII

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: 8c45 Chain A Residue 1301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8c45 Phage defence protein
• Resolution: 3.5 Å
• Binding residue (original residue number in PDB): Y218 T243 Q244 F246 T247 A313 C314 D354 I355 N509 P511 F541
• Binding residue (residue number reindexed from 1): Y214 T239 Q240 F242 T243 A309 C310 D350 I351 N502 P504 F534
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0009007 site-specific DNA-methyltransferase (adenine-specific) activity

Biological Process

• GO:0032259 methylation

External links

• PDB: RCSB:8c45, PDBe:8c45, PDBj:8c45
• PDBsum: 8c45
• PubMed: 39174540
• UniProt: A0A6C7IK61