Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T76904 | Target Info | |||
| Target Name | Catechol-O-methyl-transferase (COMT) | ||||
| Synonyms | S-COMT; MB-COMT; Catechol-O-methyltransferase; COMT | ||||
| Target Type | Successful Target | ||||
| Gene Name | COMT | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ademetionine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human 108M Catechol O-methyltransferase bound with S-adenosylmethionine and inhibitor dinitrocatechol | PDB:3BWY | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
GDTKEQRILN
11 HVLQHAEPGN21 AQSVLEAIDT31 YCEQKEWAMN41 VGDKKGKIVD51 AVIQEHQPSV 61 LLELGAYCGY71 SAVRMARLLS81 PGARLITIEI91 NPDCAAITQR101 MVDFAGMKDK 111 VTLVVGASQD121 IIPQLKKKYD131 VDTLDMVFLD141 HWKDRYLPDT151 LLLEECGLLR 161 KGTVLLADNV171 ICPGAPDFLA181 HVRGSSCFEC191 THYQSFLEYR201 EVVDGLEKAI 211 YKGP
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MET40
3.440
ASN41
3.721
VAL42
2.838
GLU64
3.935
GLY66
2.904
ALA67
3.582
TYR68
3.324
GLY70
4.543
TYR71
3.248
SER72
2.751
ILE89
3.692
GLU90
2.670
ILE91
3.221
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Sinefungin | Ligand Info | |||||
| Structure Description | Crystal structure of Human soluble catechol O-methyltransferase in complex with 3,5-dinitrocatechol and Sinefungin | PDB:6I3D | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [2] |
| PDB Sequence |
GDTKEQRILN
11 HVLQHAEPGN21 AQSVLEAIDT31 YCEQKEWAMN41 VGDKKGKIVD51 AVIQEHQPSV 61 LLELGAYCGY71 SAVRMARLLS81 PGARLITIEI91 NPDCAAITQR101 MVDFAGVKDK 111 VTLVVGASQD121 IIPQLKKKYD131 VDTLDMVFLD141 HWKDRYLPDT151 LLLEECGLLR 161 KGTVLLADNV171 ICPGAPDFLA181 HVRGSSCFEC191 THYQSFLEYR201 EVVDGLEKAI 211 YKGP
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MET40
3.367
ASN41
3.669
VAL42
2.841
GLU64
3.962
LEU65
4.995
GLY66
2.875
ALA67
3.530
TYR68
3.208
GLY70
4.489
TYR71
3.302
SER72
2.746
ILE89
3.591
GLU90
2.655
ILE91
3.247
|
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| Ligand Name: 3,5-Dinitrocatechol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human 108M Catechol O-methyltransferase bound with S-adenosylmethionine and inhibitor dinitrocatechol | PDB:3BWY | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| PDB Sequence |
GDTKEQRILN
11 HVLQHAEPGN21 AQSVLEAIDT31 YCEQKEWAMN41 VGDKKGKIVD51 AVIQEHQPSV 61 LLELGAYCGY71 SAVRMARLLS81 PGARLITIEI91 NPDCAAITQR101 MVDFAGMKDK 111 VTLVVGASQD121 IIPQLKKKYD131 VDTLDMVFLD141 HWKDRYLPDT151 LLLEECGLLR 161 KGTVLLADNV171 ICPGAPDFLA181 HVRGSSCFEC191 THYQSFLEYR201 EVVDGLEKAI 211 YKGP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DNC or .DNC2 or .DNC3 or :3DNC;style chemicals stick;color identity;select .A:38 or .A:40 or .A:41 or .A:46 or .A:141 or .A:142 or .A:143 or .A:144 or .A:169 or .A:170 or .A:173 or .A:174 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(Biphenyl-3-Yl)-3-Hydroxypyridin-4(1h)-One | Ligand Info | |||||
| Structure Description | Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd18 (1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one) | PDB:4XUC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
NLLAGDTKEQ
57 RILNHVLQHA67 EPGNAQSVLE77 AIDTYCEQKE87 WAMNVGDKKG97 KIVDAVIQEH 107 QPSVLLELGA117 YCGYSAVRMA127 RLLSPGARLI137 TIEINPDCAA147 ITQRMVDFAG 157 VKDKVTLVVG167 ASQDIIPQLK177 KKYDVDTLDM187 VFLDHWKDRY197 LPDTLLLEEC 207 GLLRKGTVLL217 ADNVICPGAP227 DFLAHVRGSS237 CFECTHYQSF247 LEYREVVDGL 257 EKAIYKGP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43G or .43G2 or .43G3 or :343G;style chemicals stick;color identity;select .A:88 or .A:90 or .A:91 or .A:96 or .A:191 or .A:193 or .A:194 or .A:219 or .A:220 or .A:223 or .A:224 or .A:248 or .A:249 or .A:251 or .A:253 or .A:255; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [1-(Biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid | Ligand Info | |||||
| Structure Description | Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid) | PDB:4XUD | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
NLLAGDTKEQ
57 RILNHVLQHA67 EPGNAQSVLE77 AIDTYCEQKE87 WAMNVGDKKG97 KIVDAVIQEH 107 QPSVLLELGA117 YCGYSAVRMA127 RLLSPGARLI137 TIEINPDCAA147 ITQRMVDFAG 157 VKDKVTLVVG167 ASQDIIPQLK177 KKYDVDTLDM187 VFLDHWKDRY197 LPDTLLLEEC 207 GLLRKGTVLL217 ADNVICPGAP227 DFLAHVRGSS237 CFECTHYQSF247 LEYREVVDGL 257 EKAIYKGP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43H or .43H2 or .43H3 or :343H;style chemicals stick;color identity;select .A:88 or .A:90 or .A:91 or .A:96 or .A:191 or .A:192 or .A:193 or .A:194 or .A:219 or .A:220 or .A:223 or .A:224 or .A:248 or .A:249 or .A:251 or .A:253 or .A:255; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(Biphenyl-3-Yl)-5-Hydroxy-3-Methylpyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b | PDB:4XUE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
AGDTKEQRIL
60 NHVLQHAEPG70 NAQSVLEAID80 TYCEQKEWAM90 NVGDKKGKIV100 DAVIQEHQPS 110 VLLELGAYCG120 YSAVRMARLL130 SPGARLITIE140 INPDCAAITQ150 RMVDFAGVKD 160 KVTLVVGASQ170 DIIPQLKKKY180 DVDTLDMVFL190 DHWKDRYLPD200 TLLLEECGLL 210 RKGTVLLADN220 VICPGAPDFL230 AHVRGSSCFE240 CTHYQSFLEY250 REVVDGLEKA 260 IYKGP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .43J or .43J2 or .43J3 or :343J;style chemicals stick;color identity;select .B:88 or .B:90 or .B:91 or .B:96 or .B:191 or .B:192 or .B:193 or .B:194 or .B:195 or .B:219 or .B:220 or .B:224 or .B:248 or .B:249; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of human 108V and 108M catechol O-methyltransferase. J Mol Biol. 2008 Jun 27;380(1):120-30. | ||||
| REF 2 | Equatorial Active Site Compaction and Electrostatic Reorganization in Catechol-O-methyltransferase. ACS Catal. 2019 May 3;9(5):4394-4401. | ||||
| REF 3 | Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT). ACS Med Chem Lett. 2015 Jan 26;6(3):318-23. | ||||
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