Uniprot accession / id : O88587  OR   Uniprot accession / id : P21964  OR   Uniprot accession / id : H7BZ45
 
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Entry Information
Entry status  (1)
REL
(14)
 
Experimental methods  (1)
X-ray diffraction
(14)
 
Authors  (67)
Ehler A
(5)
Rudolph MG
(5)
Benz J
(4)
Schlatter D
(4)
Allison T
(3)
Allison TJ
(3)
Barrow JC
(3)
Hall DL
(3)
Harrison ST
(3)
Hutson PH
(3)
Kett NR
(3)
Melamed JY
(3)
Mulhearn JJ
(3)
Patel SB
(3)
Poslusney MS
(3)
Robinson RG
(3)
Sachs NA
(3)
Sanders JM
(3)
Schubert JW
(3)
Sharma S
(3)
Smith RF
(3)
Soisson SM
(3)
Wolkenberg S
(3)
Wolkenberg SE
(3)
Zhao Z
(3)
Baxter NJ
(2)
Cliff MJ
(2)
Czarnota S
(2)
Hay S
(2)
Johannissen LO
(2)
Le Trong I
(2)
Levy CW
(2)
Parson WW
(2)
Rummel F
(2)
Rutherford K
(2)
Scrutton NS
(2)
Stenkamp RE
(2)
Waltho JP
(2)
Wilson AL
(2)
Ambrus G
(1)
Cole DC
(1)
Davenport R
(1)
Ellery J
(1)
Fosbeary R
(1)
Hixon MS
(1)
Jennings AJ
(1)
Kadotani A
(1)
Kamada Y
(1)
Kamran R
(1)
Kiyotani T
(1)
Lanier M
(1)
Lerner C
(1)
Matsumoto S
(1)
Mizukami A
(1)
Momose T
(1)
Nakatsu M
(1)
Nonaka Y
(1)
Okada K
(1)
Okazaki K
(1)
Okubo S
(1)
Ozawa M
(1)
Ozawa T
(1)
Saikatendu K
(1)
Takase Y
(1)
Tsuji E
(1)
Walsh L
(1)
Wu H
(1)
 
Homo / hetero assembly  (1)
homo
(14)
 
Assembly composition  (1)
protein structure
(14)
 
Assembly polymer count  (1)
monomer
(14)
 
Resolution distribution
1.0 - 1.5
(6)
1.5 - 2
(3)
2.0 - 2.5
(4)
2.5 - 3
(1)
 
Release year distribution
2005 - 2010
(3)
2010 - 2015
(9)
2015 - 2020
(6)
 
Journal  (6)
Acta Crystallogr D Biol Crystallogr
(4)
ACS Med Chem Lett
(3)
ACS Catal
(2)
J Mol Biol
(2)
To be published
(2)
J Med Chem
(1)
 
Macromolecules
Organism superkingdom  (1)
Eukaryota
(14)
 
Organism name  (2)
Homo sapiens
(12)
Mus musculus
(2)
 
Molecule name  (1)
Catechol O-methyltransferase
(14)
 
Molecule type  (1)
Protein
(14)
 
Gene names  (3)
COMT
(12)
Comt
(2)
Comt1
(2)
 
Interacting ligands  (14)
MG : MAGNESIUM ION
(11)
SAM : S-ADENOSYLMETHIONINE
(8)
DNC : 3,5-DINITROCATECHOL
(6)
NA : SODIUM ION
(4)
CL : CHLORIDE ION
(3)
2F6 : 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
(1)
43G : 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one
(1)
43H : [1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid
(1)
43J : 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one
(1)
K : POTASSIUM ION
(1)
MPD : (4S)-2-METHYL-2,4-PENTANEDIOL
(1)
PI : HYDROGENPHOSPHATE ION
(1)
PO4 : PHOSPHATE ION
(1)
SFG : SINEFUNGIN
(1)
 
Function and Biology
EC number / name  (1)
2.1.1.6 : Catechol O-methyltransferase
(14)
 
Biological function  (3)
O-methyltransferase activity
(14)
catechol O-methyltransferase activity
(14)
magnesium ion binding
(14)
 
Biological process  (1)
catecholamine metabolic process
(14)
 
Compound cofactor class  (1)
S-adenosylmethionine
(9)
 
Sequence and Structure classification
CATH class  (1)
Alpha Beta
(12)
 
CATH topology  (1)
Rossmann fold
(12)
 
Pfam accession / name  (1)
PF01596 : Methyltransf_3
(14)
 
Experimental Information
Diffraction protocol  (1)
Single wavelength
(14)
 
Diffraction radiation source type  (2)
Synchrotron
(11)
Rotating anode
(3)
 
Diffraction source  (9)
SLS BEAMLINE X10SA
(5)
RIGAKU FR-E+ SUPERBRIGHT
(2)
ALS BEAMLINE 5.0.3
(1)
APS BEAMLINE 17-ID
(1)
APS BEAMLINE 23-ID-D
(1)
DIAMOND BEAMLINE I04
(1)
DIAMOND BEAMLINE I04-1
(1)
RIGAKU MICROMAX-007
(1)
SPRING-8 BEAMLINE BL32B2
(1)
 
Synchrotron site  (5)
SLS
(5)
APS
(2)
Diamond
(2)
ALS
(1)
SPring-8
(1)
 
Diffraction detector type  (3)
CCD
(7)
Pixel
(5)
Image plate
(2)
 
Refinement software  (2)
REFMAC
(8)
PHENIX
(6)
 
Representative Structures
Representative Structures
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Entries 1 to 10 of 14
Entries 1 to 10 of 14
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human catechol O-methyltransferase in complex with SAM and DNC at 1.50A
Ehler A, Lerner C, Rudolph MG
To be published
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: MG    SAM    SAM    DNC    CL    MG   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964   
X-ray diffraction
1.5Å resolution
Released: 7 Sep 2016
Model geometry
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5lsa
5lsa
5lsa
human apo COMT
Ehler A, Benz J, Schlatter D, Rudolph MG
Acta Crystallogr D Biol Crystallogr (2014) [PMID: 25084335  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: NA    NA   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964   
X-ray diffraction
1.35Å resolution
Released: 11 Jun 2014
Model geometry
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4pyi
4pyi
4pyi
Crystal Structure of Human Catechol O-Methyltransferase with bound SAM and DNC
Rutherford K, Le Trong I, Stenkamp RE, Parson WW
J Mol Biol (2008) [PMID: 18486144  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: K    K    MG    SAM    SAM    DNC    MG   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964   
X-ray diffraction
1.98Å resolution
Released: 3 Jun 2008
Model geometry
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3bwm
3bwm
3bwm
Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin
Levy CW
ACS Catal (2019) [PMID: 31080692  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: MG    SFG    SFG    DNC    MG   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964    P21964   
X-ray diffraction
1.45Å resolution
Released: 18 Sep 2019
Model geometry
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6i3d
6i3d
6i3d
Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and S-adensoyl-L-methionine
Levy CW
ACS Catal (2019) [PMID: 31080692  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: MG    SAM    SAM    DNC    MG   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964    P21964   
X-ray diffraction
1.336Å resolution
Released: 18 Sep 2019
Model geometry
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6i3c
6i3c
6i3c
human COMT, double domain swap
Ehler A, Benz J, Schlatter D, Rudolph MG
Acta Crystallogr D Biol Crystallogr (2014) [PMID: 25084335  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: MG    NA    CL    MG    NA   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964   
X-ray diffraction
2.22Å resolution
Released: 11 Jun 2014
Model geometry
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4pyk
4pyk
4pyk
Mouse apo-COMT
Ehler A, Benz J, Schlatter D, Rudolph MG
Acta Crystallogr D Biol Crystallogr (2014) [PMID: 25084335  ]
Source organism: Mus musculus  
Assembly composition: protein only structure
Bound ligands: PI    NA    NA    PO4   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-131559 (Preferred)   search this ID
PDBe-KB: O88587    O88587   
X-ray diffraction
1.37Å resolution
Released: 11 Jun 2014
Model geometry
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4p7f
4p7f
4p7f
Crystal structure of mouse comt bound to an inhibitor
Lanier M
J Med Chem (2014) [PMID: 24847974  ]
Source organism: Mus musculus  
Assembly composition: protein only structure
Bound ligands: 2F6    2F6   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-131559 (Preferred)   search this ID
PDBe-KB: O88587    O88587   
X-ray diffraction
2.06Å resolution
Released: 25 Jun 2014
Model geometry
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4p58
4p58
4p58
human apo-COMT, single domain swap
Ehler A, Benz J, Schlatter D, Rudolph MG
Acta Crystallogr D Biol Crystallogr (2014) [PMID: 25084335  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: MG    NA    CL    MG    NA   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964   
X-ray diffraction
1.9Å resolution
Released: 11 Jun 2014
Model geometry
Fit model/data
4pyj
4pyj
4pyj
Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b
Allison T, Wolkenberg S, Sanders JM, Soisson SM
ACS Med Chem Lett (2015) [PMID: 25815153  ]
Source organism: Homo sapiens  
Assembly composition: protein only structure
Bound ligands: MG    SAM    SAM    43J    43J    MG   
Assembly name: Catechol O-methyltransferase (Preferred)   search this complex
PDBe complex ID: PDB-CPX-149486 (Preferred)   search this ID
PDBe-KB: P21964   
X-ray diffraction
2.3Å resolution
Released: 15 Apr 2015
Model geometry
Fit model/data
4xue
4xue
4xue
Entries 1 to 10 of 14
Entries 1 to 10 of 14