Catechol O-methyltransferase
Rattus norvegicus
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 2–221 | Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl | Resolution 1.94 Å R-free 0.233 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 2–221 | Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NA SODIUM ION × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl | Resolution 1.94 Å R-free 0.233 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 5K0J | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1H1D Catechol O-Methyltransferase Deposited 2002-07-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 SAM S-ADENOSYLMETHIONINE × 1 BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；8-10% PEG 6K, 0.1 M MES PH 5.5 - 6.5
|
Resolution 2.00 Å R-free 0.198 |
| 1JR4 CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX Deposited 2001-08-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；25% PEG 8000, 100mM ammonium sulfate, 100 mM bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.63 Å R-free 0.280 |
| 1VID CATECHOL O-METHYLTRANSFERASE Deposited 1996-01-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SAM S-ADENOSYLMETHIONINE × 1 DNC 3,5-DINITROCATECHOL × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.00 Å |
| 2CL5 Catechol-O-methyltransferase in complex with an inhibitor Deposited 2006-04-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SAM S-ADENOSYLMETHIONINE × 1 BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE × 1 BU3 (R,R)-2,3-BUTANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；8% PEG6K, 0.1 M MES PH 6.0
|
Resolution 1.60 Å R-free 0.178 |
| 2CL5 Catechol-O-methyltransferase in complex with an inhibitor Deposited 2006-04-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SAM S-ADENOSYLMETHIONINE × 1 BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE × 1 BU3 (R,R)-2,3-BUTANEDIOL × 1 MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；8% PEG6K, 0.1 M MES PH 6.0
|
Resolution 1.60 Å R-free 0.178 |
| 2ZLB Crystal structure of APO form of rat catechol-O-methyltransferase Deposited 2008-04-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M (NH4)2SO4, 30% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.237 |
| 2ZTH Crystal structure of holo form of rat catechol-o-methyltransferase Deposited 2008-10-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SAM S-ADENOSYLMETHIONINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.2M (NH4)2SO4, 26% PEG 8000, 0.2% Sucrose, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.60 Å R-free 0.281 |
| 2ZVJ Crystal structures of rat Catechol-O-Methyltransferase complexed with coumarine-based inhibitor Deposited 2008-11-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：UNP residues 44-264
|
Not recorded | MG MAGNESIUM ION × 1 SAM S-ADENOSYLMETHIONINE × 1 KOM 7,8-dihydroxy-4-phenyl-2H-chromen-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M (NH4)2SO4, 30% PEG 8000, 0.1M Tris pH7.5, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.30 Å R-free 0.286 |
| 3A7D Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor Deposited 2009-09-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SO4 SULFATE ION × 2 FBN 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.2M (NH4)2SO4, 0.1M Tris pH 7.5, 30% (w/v) PEG 400, 0.35% (v/v) glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.40 Å R-free 0.225 |
| 3HVH Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing bisubstrate inhibitor Deposited 2009-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Not recorded | 542 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 2 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.30 Å R-free 0.153 |
| 3HVI Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor Deposited 2009-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；25% PEG 8000, 0.1M BT pH 5.5, 0.1M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.20 Å R-free 0.161 |
| 3HVJ Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor Deposited 2009-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Not recorded | 705 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；25% PEG 8000, 0.1M BT pH 5.5, 0.1M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.79 Å R-free 0.235 |
| 3HVJ Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor Deposited 2009-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Not recorded | 705 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；25% PEG 8000, 0.1M BT pH 5.5, 0.1M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.79 Å R-free 0.235 |
| 3HVK Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form Deposited 2009-06-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 719 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.9；298 K；1.4M ammonium sulfate, 0.1M CHES pH 8.9, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.30 Å R-free 0.168 |
| 3NW9 Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor Deposited 2010-07-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：soluble form, UNP residues 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 4 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 637 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.65 Å R-free 0.207 |
| 3NWB Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group Deposited 2010-07-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：soluble form, UNP residues 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 659 N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.30 Å R-free 0.164 |
| 3NWE Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group Deposited 2010-07-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：soluble form, UNP residues 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 2 662 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.50 Å R-free 0.163 |
| 3OE4 Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form Deposited 2010-08-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 610 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 1.49 Å R-free 0.203 |
| 3OE4 Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form Deposited 2010-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 2 610 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 1.49 Å R-free 0.203 |
| 3OE5 Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form Deposited 2010-08-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 611 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 1.52 Å R-free 0.221 |
| 3OE5 Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing inhibitor - humanized form Deposited 2010-08-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 2 611 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsulfanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 1.52 Å R-free 0.221 |
| 3OZR Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no substituent in the adenine site - humanized form Deposited 2010-09-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 OZR N-[(E)-3-[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.73 Å R-free 0.231 |
| 3OZS Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form Deposited 2010-09-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 OZS N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.44 Å R-free 0.209 |
| 3OZS Rat catechol O-methyltransferase in complex with a catechol-type, trifluoromethyl-imidazolyl-containing inhibitor - humanized form Deposited 2010-09-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 2 OZS N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluoromethyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.44 Å R-free 0.209 |
| 3OZT Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form Deposited 2010-09-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 OZZ N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.48 Å R-free 0.224 |
| 3OZT Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing inhibitor - humanized form Deposited 2010-09-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, UNP RESIDUES 44-264
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 2 OZZ N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；300 K；ammonium sulphate, ches, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.48 Å R-free 0.224 |
| 3R6T Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor 4'-fluoro-4,5-dihydroxy-biphenyl-3-carboxylic acid {(E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-purin-9-yl)-tetrahydro-furan-2-yl]-allyl}-amide Deposited 2011-03-22 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Mutation：M91I, T95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 SO4 SULFATE ION × 2 LU1 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide × 1 DTD DITHIANE DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP
|
Resolution 1.20 Å R-free 0.130 |
| 3S68 Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0 Deposited 2011-05-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 SO4 SULFATE ION × 1 CL CHLORIDE ION × 3 TCW Tolcapone × 1 SAM S-ADENOSYLMETHIONINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；30% PEG 8000, 0.1M Tris 8.5, 0.2M (NH4)2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.85 Å R-free 0.217 |
| 3U81 Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase Deposited 2011-10-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：unp residues 44-264
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；1.3M Na-malonate pH 7.0, 0.1M hepes/NaOH pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 1.13 Å R-free 0.160 |
| 4P7G Rat apo-COMT, phosphate bound Deposited 2014-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：UNP residues 44-264
|
Not recorded | PO4 PHOSPHATE ION × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；see manuscript
|
Resolution 2.58 Å R-free 0.247 |
| 4P7G Rat apo-COMT, phosphate bound Deposited 2014-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
Fragment：UNP residues 44-264
|
Not recorded | PO4 PHOSPHATE ION × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；see manuscript
|
Resolution 2.58 Å R-free 0.247 |
| 4P7G Rat apo-COMT, phosphate bound Deposited 2014-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–264（221 aa）
Fragment：UNP residues 44-264
|
Not recorded | PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；see manuscript
|
Resolution 2.58 Å R-free 0.247 |
| 4P7G Rat apo-COMT, phosphate bound Deposited 2014-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–264（221 aa）
Fragment：UNP residues 44-264
|
Not recorded | PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；see manuscript
|
Resolution 2.58 Å R-free 0.247 |
| 4P7J Rat apo-COMT sulfate bound Deposited 2014-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：UNP Residues 44-264
|
Not recorded | K POTASSIUM ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K
|
Resolution 1.45 Å R-free 0.198 |
| 4P7K Rat COMT in complex with sinefungin Deposited 2014-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：UNP residues 44-264
|
Not recorded | SFG SINEFUNGIN × 1 TLA L(+)-TARTARIC ACID × 1 K POTASSIUM ION × 3 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K
|
Resolution 1.22 Å R-free 0.148 |
| 4PYL Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：unp residues 53-266
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 SFG SINEFUNGIN × 1 TCW Tolcapone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；293 K；25% PEG 3350, 0.1M BisTris/HCl pH 6.5, 0.2M NaCl, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.242 |
| 4PYM humanized rat apo-COMT bound to sulphate Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：unp residues 44-264
|
Mutation：M134I, Y138C | K POTASSIUM ION × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.19 Å R-free 0.170 |
| 4PYN Humanized rat COMT in complex with SAH Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：unp residues 44-264
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 CL CHLORIDE ION × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 1.20 Å R-free 0.154 |
| 4PYO Humanized rat COMT bound to SAH, semi-holo form Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.233 |
| 4PYO Humanized rat COMT bound to SAH, semi-holo form Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
293 K；VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.10 Å R-free 0.233 |
| 4PYQ Humanized rat apo-COMT in complex with a ureido-benzamidine Deposited 2014-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：unp residues 44-264
Chain B
44–264（221 aa）
Fragment：unp residues 44-264
|
Mutation：M134I, Y138C Mutation：M134I, Y138C | 2X1 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide × 2 ACT ACETATE ION × 2 NA SODIUM ION × 2 SO4 SULFATE ION × 4 CL CHLORIDE ION × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.39 Å R-free 0.161 |
| 5FHQ Crystal structure of (WT) Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol (DNC) Deposited 2015-12-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
46–258（213 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 DNC 3,5-DINITROCATECHOL × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；200 nL of protein with an equal volume of reservoir solution comprising (0.09 M [0.2 M sodium formate; 0.2 M ammonium acetate; 0.2 M sodium citrate tribasic dihydrate; 0.2 M sodium potassium tartrate tetrahydrate; 0.2 M sodium oxamate] 0.1 M Tris / Bicine pH 8.5, 50% [40% v/v PEG 500* MME; 20 % w/v PEG 20000] Morpheus HT96 condition G9)
|
Resolution 1.63 Å R-free 0.188 |
| 5FHR Crystal structure of Y200L mutant of Rat Catechol-O-Methyltransferase in complex with AdoMet and 3,5-dinitrocatechol Deposited 2015-12-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
46–258（213 aa）
Chain B
46–258（213 aa）
|
Not recorded | DNC 3,5-DINITROCATECHOL × 2 MG MAGNESIUM ION × 2 SAM S-ADENOSYLMETHIONINE × 2 BR BROMIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；200nl of protein mixed with an equal volume of 0.09 M [0.3 M sodium fluoride; 0.3 M sodium bromide; 0.3 M sodium iodide], 0.1 M Tris / Bicine pH 8.5, 50% [40% v/v PEG 500* MME; 20 % w/v PEG 20000] Morpheus HT96 condition B9
|
Resolution 1.63 Å R-free 0.178 |
| 5K01 Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
46–259（214 aa）
|
Not recorded | 6OW 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.38 Å R-free 0.176 |
| 5K03 Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3–216（214 aa）
|
Not recorded | 6P4 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.81 Å R-free 0.253 |
| 5K05 Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
3–216（214 aa）
|
Not recorded | 6P5 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.14 Å R-free 0.235 |
| 5K05 Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
3–216（214 aa）
|
Not recorded | 6P5 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.14 Å R-free 0.235 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain J
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain K
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain L
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain M
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain N
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain O
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 16 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain P
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 17 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain Q
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 18 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain R
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 19 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain S
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 20 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain T
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 21 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain U
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 22 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain V
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 23 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain W
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 24 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K09 Crystal Structure of COMT in complex with a thiazole ligand Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain I
2–217（216 aa）
|
Not recorded | 6PQ 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 K POTASSIUM ION × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.70 Å R-free 0.236 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 3 K POTASSIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 4 K POTASSIUM ION × 2 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 2 K POTASSIUM ION × 1 CL CHLORIDE ION × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 1 K POTASSIUM ION × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 1 K POTASSIUM ION × 1 CL CHLORIDE ION × 2 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0B Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
2–218（217 aa）
|
Not recorded | 6PS 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole × 1 PO4 PHOSPHATE ION × 2 K POTASSIUM ION × 1 CL CHLORIDE ION × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.36 Å R-free 0.195 |
| 5K0C Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–216（215 aa）
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 EDO 1,2-ETHANEDIOL × 2 6OZ 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.95 Å R-free 0.231 |
| 5K0C Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–216（215 aa）
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6OZ 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.95 Å R-free 0.231 |
| 5K0E Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–216（215 aa）
|
Not recorded | NA SODIUM ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 CL CHLORIDE ION × 1 6OZ 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.30 Å R-free 0.255 |
| 5K0F Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–220（219 aa）
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6P1 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.81 Å R-free 0.205 |
| 5K0F Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–220（219 aa）
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6P1 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.81 Å R-free 0.205 |
| 5K0G Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole Deposited 2016-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–221（220 aa）
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6PM 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.89 Å R-free 0.211 |
| 5K0G Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole Deposited 2016-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–221（220 aa）
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6PM 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.89 Å R-free 0.211 |
| 5K0L Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–220（219 aa）
|
Not recorded | MG MAGNESIUM ION × 1 6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.02 Å R-free 0.249 |
| 5K0L Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–220（219 aa）
|
Not recorded | MG MAGNESIUM ION × 1 6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.02 Å R-free 0.249 |
| 5K0L Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–220（219 aa）
|
Not recorded | MG MAGNESIUM ION × 1 6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.02 Å R-free 0.249 |
| 5K0L Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole Deposited 2016-05-17 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–220（219 aa）
|
Not recorded | MG MAGNESIUM ION × 1 6P2 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 2.02 Å R-free 0.249 |
| 5K0N Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole Deposited 2016-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
2–221（220 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6P0 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.99 Å R-free 0.233 |
| 5K0N Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole Deposited 2016-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
2–221（220 aa）
|
Not recorded | MG MAGNESIUM ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 6P0 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.99 Å R-free 0.233 |
| 5K0N Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole Deposited 2016-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
2–221（220 aa）
|
Not recorded | MG MAGNESIUM ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 6P0 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.99 Å R-free 0.233 |
| 5K0N Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole Deposited 2016-05-17 | Different ligand/ion Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
2–221（220 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 MG MAGNESIUM ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 6P0 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl
|
Resolution 1.99 Å R-free 0.233 |
| 5LQA rat catechol O-methyltransferase at high pH in complex with a bisubstrate inhibitor Deposited 2016-08-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
46–258（213 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.20 Å R-free 0.147 |
| 5LQC Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide Deposited 2016-08-16 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 542 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 2 MG MAGNESIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.90 Å R-free 0.250 |
| 5LQJ Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | NA SODIUM ION × 1 72N 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.41 Å R-free 0.237 |
| 5LQJ Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole Deposited 2016-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
Chain D
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | NA SODIUM ION × 1 72N 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole × 2 CL CHLORIDE ION × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.41 Å R-free 0.237 |
| 5LQJ Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole Deposited 2016-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
Chain D
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | NA SODIUM ION × 1 72N 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole × 2 CL CHLORIDE ION × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.41 Å R-free 0.237 |
| 5LQJ Crystal Structure of COMT in complex with 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | NA SODIUM ION × 1 72N 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.41 Å R-free 0.237 |
| 5LQK Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 72M ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.24 Å R-free 0.281 |
| 5LQN Crystal Structure of COMT in complex with 2-[(3-chlorophenoxy)methyl]-4-methyl-5-(1H-pyrazol-5-yl)-1,3-thiazole Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 72O 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.72 Å R-free 0.243 |
| 5LQR Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
1–221（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 72W ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-ethylpurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.50 Å R-free 0.169 |
| 5LQU Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.80 Å R-free 0.205 |
| 5LQU Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide Deposited 2016-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.80 Å R-free 0.205 |
| 5LR6 Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone Deposited 2016-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 731 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.30 Å R-free 0.223 |
| 5LR6 Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone Deposited 2016-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 731 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.30 Å R-free 0.223 |
| 5LR6 Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone Deposited 2016-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 731 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.30 Å R-free 0.223 |
| 5LR6 Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone Deposited 2016-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | 731 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.30 Å R-free 0.223 |
| 5P8W Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine Deposited 2016-08-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
Chain B
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
Chain C
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C Mutation：M134I, Y138C Mutation：M134I, Y138C | DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 3 O01 [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine × 3 FMT FORMIC ACID × 3 NA SODIUM ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.03 Å R-free 0.204 |
| 5P8X humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 75Z N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.31 Å R-free 0.156 |
| 5P8Y humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 763 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.42 Å R-free 0.181 |
| 5P8Z humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide at 1.42A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 766 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.42 Å R-free 0.188 |
| 5P90 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 769 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.24 Å R-free 0.147 |
| 5P91 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide at 1.20A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SO4 SULFATE ION × 1 76B 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.20 Å R-free 0.161 |
| 5P92 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 76G 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.61 Å R-free 0.206 |
| 5P93 humanized rat catechol O-methyltransferase in complex with single conformation of 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide at 1.24A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SO4 SULFATE ION × 1 76S 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.24 Å R-free 0.135 |
| 5P94 humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide at 1.20A Deposited 2016-08-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM (UNP RESIDUES 44-264)
|
Mutation：M91I, Y95C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SO4 SULFATE ION × 2 76T 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.20 Å R-free 0.157 |
| 5P95 rat catechol O-methyltransferase in complex with N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.30A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 77G N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 PO4 PHOSPHATE ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.30 Å R-free 0.157 |
| 5P96 rat catechol O-methyltransferase in complex with N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.40A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 77H N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.40 Å R-free 0.147 |
| 5P97 rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide at 1.30A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SO4 SULFATE ION × 2 77K 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(1-methylimidazol-4-yl)methyl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.30 Å R-free 0.189 |
| 5P98 rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide at 1.20A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 3 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 PO4 PHOSPHATE ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 77L 5-(4-fluorophenyl)-2,3-dihydroxy-N-(2-hydroxyethyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.20 Å R-free 0.180 |
| 5P99 rat catechol O-methyltransferase in complex with N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.20A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 77M N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 SO4 SULFATE ION × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.20 Å R-free 0.177 |
| 5P9A rat catechol O-methyltransferase in complex with N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.91A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 77N N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.91 Å R-free 0.284 |
| 5P9B rat catechol O-methyltransferase in complex with N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide at 1.45A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 77P N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide × 1 PO4 PHOSPHATE ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.45 Å R-free 0.184 |
| 5P9C rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide at 1.70A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 77Q 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)benzamide × 1 SO4 SULFATE ION × 1 K POTASSIUM ION × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.70 Å R-free 0.270 |
| 5P9D rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide at 1.42A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 77R 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide × 1 K POTASSIUM ION × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.42 Å R-free 0.255 |
| 5P9E rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A Deposited 2016-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 77S N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.50 Å R-free 0.184 |
| 5P9N humanized rat COMT in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide at 1.17A Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 SO4 SULFATE ION × 1 7JE 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide × 1 8JE 5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.17 Å R-free 0.180 |
| 5P9O humanized rat COMT in complex with 7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | 7JF 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 CL CHLORIDE ION × 1 DTD DITHIANE DIOL × 1 SO4 SULFATE ION × 2 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.10 Å R-free 0.188 |
| 5P9P humanized rat COMT in complex with 5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 7JG 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 DMS DIMETHYL SULFOXIDE × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.12 Å R-free 0.164 |
| 5P9R humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JJ 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.70 Å R-free 0.254 |
| 5P9R humanized rat COMT in complex with 5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JJ 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.70 Å R-free 0.254 |
| 5P9S humanized rat COMT in complex with 8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 MG MAGNESIUM ION × 1 7JK 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.30 Å R-free 0.258 |
| 5P9T humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 7JD 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.24 Å R-free 0.186 |
| 5P9U humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JL 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.42 Å R-free 0.243 |
| 5P9U humanized rat catechol O-methyltransferase in complex with SAH and 6-bromo-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 2 SAH S-ADENOSYL-L-HOMOCYSTEINE × 2 7JL 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.42 Å R-free 0.243 |
| 5P9V humanized rat COMT in complex with 8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 7JM 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.04 Å R-free 0.162 |
| 5P9W rat catechol O-methyltransferase in complex with 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide Deposited 2016-10-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 7JN 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide × 1 SO4 SULFATE ION × 3 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.43 Å R-free 0.191 |
| 5P9X humanized rat catechol O-methyltransferase in complex with N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 7JO N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.12 Å R-free 0.184 |
| 5P9Y humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 7JP 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.20 Å R-free 0.177 |
| 5P9Z humanized rat COMT in complex with 6-(4-fluorophenyl)quinazolin-8-ol Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 SO4 SULFATE ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JQ 6-(4-fluorophenyl)quinazolin-8-ol × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.60 Å R-free 0.244 |
| 5PA0 humanized rat COMT in complex with 3-hydroxy-1-methyl-5-phenylpyridin-2-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C Non-standard monomer：Yes (specific site not provided by mmCIF) | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JR 1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one × 1 CL CHLORIDE ION × 1 CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID × 3 SO4 SULFATE ION × 3 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.26 Å R-free 0.160 |
| 5PA1 rat catechol O-methyltransferase in complex with SAH and 6-(4-fluorophenyl)quinolin-8-ol Deposited 2016-10-19 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Not recorded | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JS 6-(4-fluorophenyl)quinolin-8-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.24 Å R-free 0.182 |
| 5PA2 humanized rat COMT in complex with 7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JU 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.12 Å R-free 0.155 |
| 5PA3 humanized COMT in complex with 8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JV 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one × 1 CL CHLORIDE ION × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 K POTASSIUM ION × 2 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.60 Å R-free 0.208 |
| 5PA4 humanized rat COMT in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JD 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.99 Å R-free 0.269 |
| 5PA5 humanized rat COMT in complex with 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 SO4 SULFATE ION × 2 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JH 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one × 1 D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.63 Å R-free 0.220 |
| 5PA6 humanized rat COMT in complex with 7-(4-fluorophenyl)quinoxalin-5-ol Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 7JW 7-(4-fluorophenyl)quinoxalin-5-ol × 1 CL CHLORIDE ION × 1 NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1 SO4 SULFATE ION × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 1.29 Å R-free 0.191 |
| 5PA7 humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 MG MAGNESIUM ION × 1 7JX 6-bromanyl-3-chloranyl-quinolin-8-ol × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.12 Å R-free 0.246 |
| 5PA7 humanized rat COMT in complex with 6-bromo-3-chloroquinolin-8-ol Deposited 2016-10-19 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
Fragment：SOLUBLE FORM, RESIDUES 44-264
|
Mutation：M134I, Y138C | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9；295 K；AMMONIUM SULPHATE, CHES, PH 9
|
Resolution 2.12 Å R-free 0.246 |
| 6GY1 rat COMT in complex with inhibitor Deposited 2018-06-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | MG MAGNESIUM ION × 1 SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 FGQ 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；100 mM Bis-Tris propane, 100 mM NaCl, 1.2-1.8 M (NH4)2SO4
|
Resolution 2.10 Å R-free 0.249 |
| 6LFE Rat-COMT, Nitecapone,SAM and Mg bond Deposited 2019-12-02 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 EAO 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione × 1 MG MAGNESIUM ION × 1 IPA ISOPROPYL ALCOHOL × 2 PEG DI(HYDROXYETHYL)ETHER × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1M HEPES sodium pH 7.5
10%v/v 2-propanol
20%w/v polyethylene glycol 4000
|
Resolution 1.60 Å R-free 0.166 |
| 7UD6 Designed Enzyme SH3-588 (Catechol O-methyltransferase catalytic domain and Src homology 3 binding domain fusion) Deposited 2022-03-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
47–258（212 aa）
|
Mutation：Q26V,N29R,E37L,R39V,R73E,Y74F,Q77L,N78V,T93Q,Q97Y,K98R | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 K POTASSIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；297 K；0.7 M magnesium formate, 0.1 M bis-tris propone pH 7.0.
|
Resolution 2.59 Å R-free 0.278 |
| 7XGI COMT SAH Mg opicapone complex Deposited 2022-04-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 DNI Opicapone × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1,4-Dioxane, ammonium sulfate, MES Na
|
Resolution 2.00 Å R-free 0.217 |
| 7XJB Rat-COMT, opicapone,SAM and Mg bond Deposited 2022-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
44–264（221 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 DNI Opicapone × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 4000
Litium sulfate
|
Resolution 2.60 Å R-free 0.194 |
| 7XJB Rat-COMT, opicapone,SAM and Mg bond Deposited 2022-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
44–264（221 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 DNI Opicapone × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 4000
Litium sulfate
|
Resolution 2.60 Å R-free 0.194 |
| 7XJB Rat-COMT, opicapone,SAM and Mg bond Deposited 2022-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
44–264（221 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 DNI Opicapone × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 4000
Litium sulfate
|
Resolution 2.60 Å R-free 0.194 |
| 7XJB Rat-COMT, opicapone,SAM and Mg bond Deposited 2022-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
44–264（221 aa）
|
Not recorded | SAM S-ADENOSYLMETHIONINE × 1 DNI Opicapone × 1 MG MAGNESIUM ION × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 4000
Litium sulfate
|
Resolution 2.60 Å R-free 0.194 |
96 other PDB entries and 159 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | COMT_RAT |
| Isoform | P22734-2 |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–220； UniProt 2–221 Author chain B； PDBConstruct 1–220； UniProt 2–221 |
