Structure of PDB 8c57 Chain A Binding Site BS03

Receptor Information
>8c57 Chain A (length=374) Species: 272633 (Malacoplasma penetrans HF-2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIKVIKVFEAFAGIGSQFKALKNIARSKNWEIQHSGMVEWFVDAIVSYVA
IHSKNFNPKIERLDRDILSISNDSKMPISEYGIKKINNTIKASYLNYAKK
HFNNLFDIKKVNKDNFPKNIDIFTYSFPCQDLSVTRSGLLWEIERILEEI
KNSFSKEEMPKYLLMENVKNLLSHKNKKNYNTWLKQLEKFGYKSKTYLLN
SKNFDNCQNRERVFCLSIRDDYLEKTGFKFKELEKVKNPPKKIKDILVDS
SNYKYLNLNKYETTTFRETKSNIISRPLKNYTTFNSENYVYNINGIGPTL
TASGANSRIKIETQQGVRYLTPLECFKYMQFDVNDFKKVQSTNLISENKM
IYIAGNSIPVKILEAIFNTLEFVN
Ligand information
Ligand IDSAM
InChIInChI=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
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[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 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[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
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain8c57 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8c57 CpG underrepresentation and the bacterial CpG-specific DNA methyltransferase M.MpeI.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F17 A18 G19 I20 S22 E45 W46 F112 D113 N374 S375 I376
Binding residue
(residue number reindexed from 1)		F11 A12 G13 I14 S16 E39 W40 F106 D107 N356 S357 I358
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.37: DNA (cytosine-5-)-methyltransferase.
Gene Ontology
Molecular Function
GO:0003886 DNA (cytosine-5-)-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0009307 DNA restriction-modification system
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8c57, PDBe:8c57, PDBj:8c57
PDBsum8c57
PubMed38966999
UniProtQ8EVR5

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