Structure of PDB 2okc Chain B Binding Site BS01

Receptor Information
>2okc Chain B (length=426) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQSLTKKVWNLATTLAGQGIGFTDYITQLTYLLFLKMDAENVEMFGEES
AIPTGYQWADLIAFDGLDLVKQYEETLKLLSELDNLIGTIYTKAQNKIDK
PVYLKKVITMIDEEQWLIMDGDVKGAIYESILEKNGQDKKSGAGQYFTPR
PLIQAMVDCINPQMGETVCDPACGTGGFLLTAYDYMKGQSASKEKRDFLR
DKALHGVDNTPLVVTLASMNLYLHGIGTDRSPIVCEDSLEKEPSTLVDVI
LANPPFGTRPAGSVDINRPDFYVETKNNQLNFLQHMMLMLKTGGRAAVVL
PDNVLFEAGAGETIRKRLLQDFNLHTILRLPTGIFYAQGVKANVLFFSKG
QPTKEIWFYDYRTDIKHTLATNKLERHHLDDFVSCYNNRVEIYDAENNPQ
GRWRKYPVDEIIARDKTSLDITWIKP
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 chain2okc Chain B Residue 500 [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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PDB2okc Crystal structure of Type I restriction enzyme StySJI M protein (NP_813429.1) from Bacteroides thetaiotaomicron VPI-5482 at 2.20 A resolution
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q151 Y152 F153 T154 R156 A178 T181 G183 F184 D214 N215 D243 S244 N259 P261 F288
Binding residue
(residue number reindexed from 1)		Q145 Y146 F147 T148 R150 A172 T175 G177 F178 D208 N209 D237 S238 N253 P255 F282
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.72: site-specific DNA-methyltransferase (adenine-specific).
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0008168 methyltransferase activity
GO:0008170 N-methyltransferase activity
GO:0009007 site-specific DNA-methyltransferase (adenine-specific) 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:2okc, PDBe:2okc, PDBj:2okc
PDBsum2okc
PubMed
UniProtQ89Z59|T1M_BACTN Type I restriction enzyme BthVORF4518P methylase subunit (Gene Name=hsdM)

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