Structure of PDB 8q56 Chain A Binding Site BS01

Receptor Information

>8q56 Chain A (length=1210) Species: 568708 (Salmonella enterica subsp. enterica serovar Typhimurium str. D23580) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MNTNNIKKYAPQARNQFRDAVIQKLTTLGISADKKGNLQIADAELVGETM
RYGDYPKSTLTRRDRLVKRAREQGFDVLVEHCAYTWFNRLCAIRYMEIHG
YLDHGFHMLSHPDNPTGFEVLDHVPEVAEALLPEKKAQLVEMKLSGNQDE
AIYRELLLAQCHALHRAMPFLFEAVDDEAELLLPDNLTRTDSILRGLVDG
IPEEDWQEVEVIGWLYQFYISEKKDAVIGKVVKSEDIPAATQLFTPNWIV
QYLVQNSVGRQWLQTYPDSPLKGKMDYYIEPAEQTPEVQAQLAAITPASI
EPESIKVLDPACGSGHILIEVYNVLKNIYEERGYRARDIPQLILENNIFG
LDIDDRAAQLSGFALLMMARQDDRRIFTRDVRLNIVSLQESLHLDIAKLW
QQLNFHQQNQLAHTDSAEYQLLMRTLKRFVNAKTLGSLIQVPQEEEAELK
AFLEALYRMEQEGDFQQKAAAKAFIPYIQQAWILAQRYDAVVANPPYMGG
KGMNSELKEFAKNNFPDSKADLFAMFMQNAFSLLKENGFNAQVNMQSWMF
LSSYEALRNWLLDNKTFITMAHLGARAFGQISGEVVQTTAWVIKNQHSER
YQPVFFRLIDGREEVKKSDLLLRKNIFDKFTQHDFKNIPGMPIAYWIDLP
SLLSFRHHKKLGEKIALKAGMSTGDNIKFQRYWYEVSIKKTLITNKESNT
KIDIHNIKWFPCSSGGEYRKWYGNNEIVVNWENNGYEIRNFKFENGKTRS
AVRNDEYYFREGITWSKISQGNFCVRYRPKGFVFDDTGRCGFSNNKNELL
YAAGLMCTPVVNHYLSILAPTLSFTSGELASVPYPEIEDEIIELVTNAIE
IAKNDWDSQEQSWDYVCSPLLEHNSTQLLRNIYKQKINTNIKLVETLLLI
ENTINNIFIDKLQLDKTIIKAVLQSEITLLCNPNYRYKNIQDHTDLTNKY
YTDITIDILSYIIGCMMGRYSLDREGLVYAHEGNKGFAELVAEDAYKTFP
ADNDGILPLMDDEWFDDDVTSRVKEFVRTVWGEEHLQENLEFIAESLCLY
AIKPKKGESALDTIRRYLSTQFWKDHMKMYKKRPIYWLFSSGKEKAFECL
VYLHRYNDATLARMRTEYVVPLLARYQANIDRLNEQVDGASGGEATRLKR
ERDSLSKKFNELRSFDDRLRHYADMRISIDLDDGVKVNYGKFGDLLADVK
AITGNAPEII

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

Software	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

PDB chain

8q56 Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8q56 Structure and rational engineering of the PglX methyltransferase and specificity factor for BREX phage defence.
Resolution	3.5 Å
Binding residue (original residue number in PDB)	Y218 I239 P240 T243 L245 A313 C314 G315 S316 D354 I355 L450 G451 S452 N509 P511 F541
Binding residue (residue number reindexed from 1)	Y216 I237 P238 T241 L243 A311 C312 G313 S314 D352 I353 L435 G436 S437 N494 P496 F526
Annotation score	5

External links

PDB	RCSB:8q56, PDBe:8q56, PDBj:8q56
PDBsum	8q56
PubMed	39174540
UniProt	A0A6C7IK61

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