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PDBsum entry 3nwb

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protein ligands metals links
Transferase/transferase inhibitor PDB id
3nwb
Jmol
Contents
Protein chain
213 a.a.
Ligands
659
NHE
SO4
Metals
_MG
_CL ×3
Waters ×220
PDB id:
3nwb
Name: Transferase/transferase inhibitor
Title: Rat comt in complex with a fluorinated desoxyribose-containi bisubstrate inhibitor avoids hydroxyl group
Structure: Catechol o-methyltransferase. Chain: a. Fragment: soluble form, unp residues 44-264. Engineered: yes
Source: Rattus norvegicus. Rat. Organism_taxid: 10116. Tissue: liver. Gene: comt. Expressed in: escherichia coli. Expression_system_taxid: 562.
Resolution:
1.30Å     R-factor:   0.134     R-free:   0.164
Authors: A.Ehler,D.Schlatter,M.Stihle,J.Benz,M.G.Rudolph
Key ref: M.Ellermann et al. (2012). Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors. Acta Crystallogr D Biol Crystallogr, 68, 253-260. PubMed id: 22349227
Date:
09-Jul-10     Release date:   03-Aug-11    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
P22734  (COMT_RAT) -  Catechol O-methyltransferase
Seq:
Struc:
264 a.a.
213 a.a.
Key:    PfamA domain  Secondary structure  CATH domain

 Enzyme reactions 
   Enzyme class: E.C.2.1.1.6  - Catechol O-methyltransferase.
[IntEnz]   [ExPASy]   [KEGG]   [BRENDA]
      Reaction: S-adenosyl-L-methionine + a catechol = S-adenosyl-L-homocysteine + a guaiacol
S-adenosyl-L-methionine
+
catechol
Bound ligand (Het Group name = NHE)
matches with 40.00% similarity
= S-adenosyl-L-homocysteine
+ guaiacol
Molecule diagrams generated from .mol files obtained from the KEGG ftp site
 Gene Ontology (GO) functional annotation 
  GO annot!
  Biological process     neurotransmitter catabolic process   2 terms 
  Biochemical function     magnesium ion binding     3 terms  

 

 
    reference    
 
 
Acta Crystallogr D Biol Crystallogr 68:253-260 (2012)
PubMed id: 22349227  
 
 
Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.
M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grünstein, M.Stihle, F.Diederich, M.G.Rudolph.
 
  ABSTRACT  
 
No abstract given.