UniProt P22734
Catechol O-methyltransferase (P22734)
Catechol O-methyltransferase (UniProt P22734), EC 2.1.1.6: 145 experimental structures and 1 predicted model on GenesisL1, 59 ligands bound, 8 pockets. Binding sites, druggability and experiment against prediction (TM-score) in…
- UniProt
- P22734
- Protein
- Catechol O-methyltransferase
- EC
- 2.1.1.6
- Experimental structures
- 145
- Predicted models
- 1
- Ligands
- 59
- Pockets
- 8 · 6 records with a druggable one
Structures
146 records of P22734 in the MolNFT archive: 145 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1H1D | Catechol O-Methyltransferase | x-ray diffraction | A | — | — |
| 1H1D | Catechol O-methyltransferase | x-ray diffraction | A | — | — |
| 1JR4 | Catechol O-methyltransferase bisubstrate-inhibitor complex | x-ray diffraction | A | — | — |
| 1JR4 | Catechol O-methyltransferase bisubstrate-inhibitor complex | x-ray diffraction | A | — | — |
| 1VID | Catechol O-methyltransferase | x-ray diffraction | A | — | — |
| 1VID | Catechol O-methyltransferase | x-ray diffraction | A | — | — |
| 2CL5 | Catechol-O-methyltransferase in complex with an inhibitor | x-ray diffraction | A, B | — | — |
| 2CL5 | Catechol-O-methyltransferase in complex with an inhibitor | x-ray diffraction | A, B | — | — |
| 2ZLB | Crystal structure of APO form of rat catechol-O-methyltransferase | x-ray diffraction | A | — | — |
| 2ZLB | Crystal structure of apo form of rat catechol-O- methyltransferase | x-ray diffraction | A | — | — |
| 2ZTH | Crystal structure of holo form of rat catechol-o-methyltransferase | x-ray diffraction | A | — | — |
| 2ZTH | Crystal structure of holo form of rat catechol-O- methyltransferase | x-ray diffraction | A | — | — |
| 2ZVJ | Crystal structures of rat Catechol-O-Methyltransferase complexed with coumarine-based inhibitor | x-ray diffraction | A | — | — |
| 2ZVJ | Crystal structures of rat catechol-O-methyltransferase complexed with coumarine-based inhibitor | x-ray diffraction | A | — | — |
| 3A7D | Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type… | x-ray diffraction | A | — | — |
| 3A7D | Crystal structures of rat catechol-O-methyltransferase complexed with new bi-substrate type… | x-ray diffraction | A | — | — |
| 3HVH | Rat catechol O-methyltransferase in complex with a catechol-type, N6-methyladenine-containing… | x-ray diffraction | A | — | — |
| 3HVH | Rat catechol O-methyltransferase in complex with a catechol-type, N6- methyladenine-containing… | x-ray diffraction | A | — | — |
| 3HVI | Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing… | x-ray diffraction | A | — | — |
| 3HVI | Rat catechol O-methyltransferase in complex with a catechol-type, N6- ethyladenine-containing… | x-ray diffraction | A | — | — |
| 3HVJ | Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing… | x-ray diffraction | A, B | — | — |
| 3HVJ | Rat catechol O-methyltransferase in complex with a catechol-type, N6- propyladenine-containing… | x-ray diffraction | A, B | — | — |
| 3HVK | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate… | x-ray diffraction | A | — | — |
| 3HVK | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate… | x-ray diffraction | A | — | — |
| 3NW9 | Rat COMT in complex with a methylpurin-containing bisubstrate inhibitor | x-ray diffraction | A | — | — |
| 3NW9 | Rat comt in complex with a methylpurin-containing bisubstrate inhibitor | x-ray diffraction | A | — | — |
| 3NWB | Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids… | x-ray diffraction | A | — | — |
| 3NWB | Rat comt in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids… | x-ray diffraction | A | — | — |
| 3NWE | Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl… | x-ray diffraction | A | — | — |
| 3NWE | Rat comt in complex with a methylated desoxyribose bisubstrate- containing inhibitor avoids… | x-ray diffraction | A | — | — |
| 3OE4 | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate… | x-ray diffraction | A | — | — |
| 3OE4 | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate… | x-ray diffraction | A | — | — |
| 3OE5 | Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing… | x-ray diffraction | A | — | — |
| 3OE5 | Rat catechol O-methyltransferase in complex with a catechol-type, pyridylsulfanyl-containing… | x-ray diffraction | A | — | — |
| 3OZR | Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no… | x-ray diffraction | A | — | — |
| 3OZR | Rat catechol O-methyltransferase in complex with a catechol-type, bisubstrate inhibitor, no… | x-ray diffraction | A | — | — |
| 3OZS | Rat catechol O-methyltransferase in complex with a catechol-type… | x-ray diffraction | A | — | — |
| 3OZS | Rat catechol O-methyltransferase in complex with a catechol-type… | x-ray diffraction | A | — | — |
| 3OZT | Rat catechol O-methyltransferase in complex with a catechol-type, 4-oxo-pyridinyl-containing… | x-ray diffraction | A | — | — |
| 3OZT | Rat catechol O-methyltransferase in complex with a catechol-type, 4- oxo-pyridinyl-containing… | x-ray diffraction | A | — | — |
| 3R6T | Rat catechol o-methyltransferase in complex with the bisubstrate inhibitor… | x-ray diffraction | A | — | — |
| 3R6T | Rat catechol O-methyltransferase in complex with the bisubstrate inhibitor… | x-ray diffraction | A | — | — |
| 3S68 | Rat COMT in complex with SAM and Tolcapone at 1.85A, P3221, Rfree=22.0 | x-ray diffraction | A | — | — |
| 3S68 | Rat comt in complex with SAM and tolcapone at 1.85A, P3221, RFREE=22.0 | x-ray diffraction | A | — | — |
| 3U81 | Crystal structure of a SAH-bound semi-holo form of rat Catechol-O-methyltransferase | x-ray diffraction | A | — | — |
| 3U81 | Crystal structure of a sah-bound semi-holo form of rat catechol-O- methyltransferase | x-ray diffraction | A | — | — |
| 4P7G | Rat apo-COMT, phosphate bound | x-ray diffraction | A, B, C, D | — | — |
| 4P7G | Rat apo-comt, phosphate bound | x-ray diffraction | A, B, C, D | — | — |
| 4P7J | Rat apo-COMT sulfate bound | x-ray diffraction | A | — | — |
| 4P7J | Rat apo-comt sulfate bound | x-ray diffraction | A | — | — |
| 4P7K | Rat COMT in complex with sinefungin | x-ray diffraction | A | — | — |
| 4P7K | Rat comt in complex with sinefungin | x-ray diffraction | A | — | — |
| 4PYL | Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | x-ray diffraction | A | — | — |
| 4PYL | Humanized rat comt in complex with sinefungin, MG2+, and tolcapone | x-ray diffraction | A | — | — |
| 4PYM | humanized rat apo-COMT bound to sulphate | x-ray diffraction | A | — | — |
| 4PYM | Humanized rat apo-comt bound to sulphate | x-ray diffraction | A | — | — |
| 4PYN | Humanized rat COMT in complex with SAH | x-ray diffraction | A | — | — |
| 4PYN | Humanized rat comt in complex with sah | x-ray diffraction | A | — | — |
| 4PYO | Humanized rat COMT bound to SAH, semi-holo form | x-ray diffraction | A, B | — | — |
| 4PYO | Humanized rat comt bound to sah, semi-holo form | x-ray diffraction | A, B | — | — |
86 records more on the page itself.
Ligands
- MG · Magnesium ion · in 61 records
- CL · Chloride ion · in 50 records
- SO4 · Sulfate ion · in 39 records
- D1D · (4S,5S)-1,2-dithiane-4,5-diol · in 30 records
- K · Potassium ion · in 7 records
- NA · Sodium ion · in 6 records
- PO4 · Phosphate ion · in 5 records
- 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 · in 3 records
- 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 · in 2 records
- 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 · in 2 records
- 72N · 3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole · in 2 records
- 72O · 2-[(3-chloranylphenoxy)methyl]-4-methyl-5-(1~{H}-pyrazol-5-yl)-1,3-thiazole · in 2 records
- 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 · in 2 records
- 75Z · N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide · in 2 records
- 766 · 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide · in 2 records
- 76B · 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide · in 2 records
- 76S · 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide · in 2 records
- 76T · 5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide · in 2 records
- 77M · N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide · in 2 records
- 77P · N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide · in 2 records
- 77R · 5-(4-fluorophenyl)-2,3-dihydroxy-N-(5-imidazol-1-ylpentyl)benzamide · in 2 records
- 77S · N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide · in 2 records
- 7JD · 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one · in 2 records
- 7JH · 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one · in 2 records
- FGQ · 7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol · in 2 records
- 6P2 · 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole · in 1 record
- 731 · [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone · in 1 record
- 763 · 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide · in 1 record
- 769 · 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide · in 1 record
- 76G · 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide · in 1 record
Experiment against prediction
- 5P92 chain A against the predicted model P22734: TM-score 1.00, RMSD 0.22 Å
- 5P92 chain A against the predicted model P22734: TM-score 1.00, RMSD 0.22 Å
- 5P8X chain A against the predicted model P22734: TM-score 1.00, RMSD 0.23 Å
- 5P8X chain A against the predicted model P22734: TM-score 1.00, RMSD 0.23 Å
- 5P96 chain A against the predicted model P22734: TM-score 1.00, RMSD 0.23 Å
- 5P8Y chain A against the predicted model P22734: TM-score 1.00, RMSD 0.23 Å
- 5P8Z chain A against the predicted model P22734: TM-score 1.00, RMSD 0.24 Å
- 5P8Z chain A against the predicted model P22734: TM-score 1.00, RMSD 0.24 Å
- 5P9N chain A against the predicted model P22734: TM-score 1.00, RMSD 0.24 Å
- 3HVI chain A against the predicted model P22734: TM-score 1.00, RMSD 0.24 Å
Elsewhere
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