spacer
spacer

PDBsum entry 3a7e

Go to PDB code: 
protein ligands metals links
Transferase PDB id
3a7e
Jmol
Contents
Protein chain
212 a.a. *
Ligands
SAM
DNC
Metals
_MG
Waters ×46
* Residue conservation analysis
PDB id:
3a7e
Name: Transferase
Title: Crystal structure of human comt complexed with sam and 3,5- dinitrocatechol
Structure: Catechol o-methyltransferase. Chain: a. Fragment: unp residues 51-264. Engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: comt. Expressed in: escherichia coli. Expression_system_taxid: 562.
Resolution:
2.80Å     R-factor:   0.226     R-free:   0.298
Authors: E.Tsuji
Key ref: Y.Nonaka et al. Hit to lead: comprehensive strategy of de novo scaffo generation by fbdd. Part 1: in silico fragments linki verification of spatial proximity using inter ligand approachs. To be published, .
Date:
26-Sep-09     Release date:   15-Sep-10    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chain
Pfam   ArchSchema ?
P21964  (COMT_HUMAN) -  Catechol O-methyltransferase
Seq:
Struc:
271 a.a.
212 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
Bound ligand (Het Group name = SAM)
corresponds exactly
+
catechol
Bound ligand (Het Group name = DNC)
matches with 57.00% 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