Structure of PDB 1eg2 Chain A Binding Site BS01

Receptor Information
>1eg2 Chain A (length=270) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTTRHVYDVCDCLDTLAKLPDDSVQLIICDPPYNIMLADWDDHMDYIGWA
KRWLAEAERVLSPTGSIAIFGGLQYQGEAGSGDLISIISHMRQNSKMLLA
NLIIWNYPNGMSAQRFFANRHEEIAWFAKTKKYFFDLDAVREPYDEETKA
AYMKDKRLNPESVEKGRNPTNVWRMSRLNGNSLERVGHPTQKPAAVIERL
VRALSHPGSTVLDFFAGSGVTARVAIQEGRNSICTDAAPVFKEYYQKQLT
FLRSYEIVEGAANFGAALQR
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain1eg2 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eg2 Structure of RsrI methyltransferase, a member of the N6-adenine beta class of DNA methyltransferases.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D46 C47 D65 H223 F250 D271 A272
Binding residue
(residue number reindexed from 1)		D11 C12 D30 H188 F215 D236 A237
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D65 P66
Catalytic site (residue number reindexed from 1) D30 P31
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1eg2, PDBe:1eg2, PDBj:1eg2
PDBsum1eg2
PubMed11024175
UniProtP14751|MTR1_CERSP Type II methyltransferase M.RsrI (Gene Name=rsrIM)

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