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7ud6

Designed Enzyme SH3-588 (Catechol O-methyltransferase catalytic domain and Src homology 3 binding domain fusion)

Method: X-RAY DIFFRACTION Dmax: 75.3 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Tyrosine-protein kinase Fyn,Catechol O-methyltransferase

Rattus norvegicus

UniProt E5RFS5

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 86–141 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

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 7UD6 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
7D7S HIV-1 SF2 Nef in complex with the Fyn SH3 R96I mutant Deposited 2020-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 82–144（63 aa）
Mutation：R96I No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000
Resolution 3.32 Å R-free 0.300
7D7S HIV-1 SF2 Nef in complex with the Fyn SH3 R96I mutant Deposited 2020-10-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 82–144（63 aa）
Mutation：R96I No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.5；293 K；0.10 M calcium acetate hydrate, 0.10 M sodium acetate buffer (pH 4.5), 10% w/v PEG 4000
Resolution 3.32 Å R-free 0.300

1 other PDB entries and 2 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name E5RFS5_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 2–57； UniProt 86–141

Tyrosine-protein kinase Fyn,Catechol O-methyltransferase

Rattus norvegicus

UniProt P22734

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Insufficient information Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 47–258 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

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 7UD6 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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
5K0J 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 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
5K0J 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 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
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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions 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 mutation/modification Different oligomeric state 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 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：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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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
7XGI COMT SAH Mg opicapone complex Deposited 2022-04-04 Different construct Different mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 160 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name COMT_RAT
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 66–277； UniProt 47–258

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 7ud6

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 7ud6
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2. Structure Basics 2. Structure Basics

Entry ID entry_id7ud6
Deposition date deposition_date2022-03-18
Structure title titleDesigned Enzyme SH3-588 (Catechol O-methyltransferase catalytic domain and Src homology 3 binding domain fusion)
Keywords keywordsDesigned enzyme, COMT, SH3, fusion protein, TRANSFERASE; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier21.57 Å
Radius of gyration Rg (electron density) rg_electron21.06 Å
Forward intensity I(0) i014969000.00
Molecular weight molecular_weight29833.0 kDa
Excluded volume excluded_volume37551 ų
Envelope volume envelope_volume42771 ų
Hydration-shell volume shell_volume18194 ų
Envelope diameter envelope_diameter76.0 Å
Shell Rg shell_rg26.41 Å
Envelope Rg envelope_rg21.50 Å
Shape Rg shape_rg21.13 Å
Total Rg total_rg21.58 Å
Total atoms total_atoms2096
Residues n_residues265
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax75.3 Å
Rg (real space) rg_real21.77 Å
Rg uncertainty (real space) rg_real_error0.56 Å
I(0) (real space) i0_real1.4970e+07
I(0) uncertainty (real space) i0_real_error1.8430e+05
Rg (reciprocal space) rg_reciprocal21.73 Å
I(0) (reciprocal space) i0_reciprocal14970000.0000
Solution quality estimate total_estimate0.6591
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary22.1 Å
Skewness Skewness skewness0.604
Kurtosis Kurtosis kurtosis-0.090
Angular range angular_range— – 0.3700 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha3886000.0000
Real-space data points n_real_points69
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.655; Stabil: 1.000; Sysdev: 0.281; Positv: 1.000; Valcen: 0.798; Smooth: 0.955
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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8. Citations (1)

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9. Files and Curves (10)