5K0B
Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0000287 | molecular_function | magnesium ion binding |
A | 0006584 | biological_process | catecholamine metabolic process |
A | 0008171 | molecular_function | O-methyltransferase activity |
A | 0016206 | molecular_function | catechol O-methyltransferase activity |
B | 0000287 | molecular_function | magnesium ion binding |
B | 0006584 | biological_process | catecholamine metabolic process |
B | 0008171 | molecular_function | O-methyltransferase activity |
B | 0016206 | molecular_function | catechol O-methyltransferase activity |
C | 0000287 | molecular_function | magnesium ion binding |
C | 0006584 | biological_process | catecholamine metabolic process |
C | 0008171 | molecular_function | O-methyltransferase activity |
C | 0016206 | molecular_function | catechol O-methyltransferase activity |
D | 0000287 | molecular_function | magnesium ion binding |
D | 0006584 | biological_process | catecholamine metabolic process |
D | 0008171 | molecular_function | O-methyltransferase activity |
D | 0016206 | molecular_function | catechol O-methyltransferase activity |
E | 0000287 | molecular_function | magnesium ion binding |
E | 0006584 | biological_process | catecholamine metabolic process |
E | 0008171 | molecular_function | O-methyltransferase activity |
E | 0016206 | molecular_function | catechol O-methyltransferase activity |
F | 0000287 | molecular_function | magnesium ion binding |
F | 0006584 | biological_process | catecholamine metabolic process |
F | 0008171 | molecular_function | O-methyltransferase activity |
F | 0016206 | molecular_function | catechol O-methyltransferase activity |
G | 0000287 | molecular_function | magnesium ion binding |
G | 0006584 | biological_process | catecholamine metabolic process |
G | 0008171 | molecular_function | O-methyltransferase activity |
G | 0016206 | molecular_function | catechol O-methyltransferase activity |
H | 0000287 | molecular_function | magnesium ion binding |
H | 0006584 | biological_process | catecholamine metabolic process |
H | 0008171 | molecular_function | O-methyltransferase activity |
H | 0016206 | molecular_function | catechol O-methyltransferase activity |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 11 |
Details | binding site for residue 6PS A 301 |
Chain | Residue |
A | GLY66 |
A | TRP143 |
A | ARG146 |
A | MET89 |
A | GLU90 |
A | ILE91 |
A | GLY117 |
A | SER119 |
A | GLN120 |
A | ASP141 |
A | HIS142 |
site_id | AC2 |
Number of Residues | 10 |
Details | binding site for residue PO4 A 302 |
Chain | Residue |
A | SER186 |
A | SER187 |
A | HOH403 |
A | HOH406 |
A | HOH435 |
C | SER216 |
D | THR4 |
D | LYS5 |
D | GLU6 |
D | CXS302 |
site_id | AC3 |
Number of Residues | 6 |
Details | binding site for residue PO4 A 303 |
Chain | Residue |
A | TYR194 |
A | HOH401 |
A | HOH404 |
A | HOH464 |
F | TYR194 |
F | HOH410 |
site_id | AC4 |
Number of Residues | 3 |
Details | binding site for residue PO4 A 304 |
Chain | Residue |
A | TRP143 |
A | LYS144 |
A | HOH434 |
site_id | AC5 |
Number of Residues | 6 |
Details | binding site for residue K A 305 |
Chain | Residue |
A | VAL183 |
A | ARG184 |
A | SER186 |
A | PHE189 |
A | HOH473 |
F | TYR197 |
site_id | AC6 |
Number of Residues | 6 |
Details | binding site for residue K A 306 |
Chain | Residue |
A | TYR197 |
F | VAL183 |
F | ARG184 |
F | SER186 |
F | PHE189 |
F | HOH496 |
site_id | AC7 |
Number of Residues | 12 |
Details | binding site for residue 6PS B 301 |
Chain | Residue |
B | MET40 |
B | GLY66 |
B | MET89 |
B | GLU90 |
B | ILE91 |
B | GLY117 |
B | ALA118 |
B | SER119 |
B | GLN120 |
B | ASP141 |
B | HIS142 |
B | TRP143 |
site_id | AC8 |
Number of Residues | 10 |
Details | binding site for residue PO4 B 302 |
Chain | Residue |
B | SER186 |
B | SER187 |
B | HOH404 |
B | HOH405 |
E | SER216 |
H | THR4 |
H | LYS5 |
H | GLU6 |
H | CXS302 |
H | HOH433 |
site_id | AC9 |
Number of Residues | 4 |
Details | binding site for residue PO4 B 303 |
Chain | Residue |
B | TYR194 |
B | HOH444 |
B | HOH458 |
G | TYR194 |
site_id | AD1 |
Number of Residues | 3 |
Details | binding site for residue PO4 B 304 |
Chain | Residue |
B | TRP143 |
B | LYS144 |
F | LYS129 |
site_id | AD2 |
Number of Residues | 3 |
Details | binding site for residue PO4 B 305 |
Chain | Residue |
B | GLY83 |
B | ARG85 |
B | LYS111 |
site_id | AD3 |
Number of Residues | 6 |
Details | binding site for residue K B 306 |
Chain | Residue |
B | VAL183 |
B | ARG184 |
B | SER186 |
B | PHE189 |
B | HOH511 |
G | TYR197 |
site_id | AD4 |
Number of Residues | 6 |
Details | binding site for residue K B 308 |
Chain | Residue |
B | TYR197 |
G | VAL183 |
G | ARG184 |
G | SER186 |
G | PHE189 |
G | HOH464 |
site_id | AD5 |
Number of Residues | 9 |
Details | binding site for residue 6PS C 301 |
Chain | Residue |
C | GLY66 |
C | MET89 |
C | GLU90 |
C | ILE91 |
C | GLY117 |
C | SER119 |
C | GLN120 |
C | HIS142 |
C | TRP143 |
site_id | AD6 |
Number of Residues | 14 |
Details | binding site for residue CXS C 302 |
Chain | Residue |
C | TYR68 |
C | ASN92 |
C | TYR200 |
C | MET201 |
C | LYS202 |
C | PO4305 |
C | HOH420 |
F | TYR182 |
F | GLY185 |
F | SER186 |
C | LYS5 |
C | GLU6 |
C | ALA39 |
C | MET40 |
site_id | AD7 |
Number of Residues | 7 |
Details | binding site for residue CXS C 303 |
Chain | Residue |
C | THR176 |
C | PRO177 |
C | ASP178 |
C | PHE179 |
C | HOH444 |
D | GLN120 |
D | ARG146 |
site_id | AD8 |
Number of Residues | 9 |
Details | binding site for residue EDO C 304 |
Chain | Residue |
C | ASN41 |
C | VAL42 |
C | LYS46 |
C | ASP141 |
C | ASP169 |
C | ASN170 |
C | HOH415 |
C | HOH446 |
C | HOH458 |
site_id | AD9 |
Number of Residues | 10 |
Details | binding site for residue PO4 C 305 |
Chain | Residue |
C | THR4 |
C | LYS5 |
C | GLU6 |
C | CXS302 |
C | HOH406 |
C | HOH420 |
C | HOH452 |
D | SER216 |
F | SER186 |
F | SER187 |
site_id | AE1 |
Number of Residues | 7 |
Details | binding site for residue PO4 C 306 |
Chain | Residue |
C | ARG184 |
C | PHE189 |
C | GLU190 |
C | CYS191 |
C | K307 |
C | HOH407 |
C | HOH481 |
site_id | AE2 |
Number of Residues | 5 |
Details | binding site for residue K C 307 |
Chain | Residue |
C | VAL183 |
C | ARG184 |
C | SER186 |
C | PHE189 |
C | PO4306 |
site_id | AE3 |
Number of Residues | 1 |
Details | binding site for residue CL C 308 |
Chain | Residue |
C | HOH486 |
site_id | AE4 |
Number of Residues | 9 |
Details | binding site for residue 6PS D 301 |
Chain | Residue |
D | GLY66 |
D | MET89 |
D | GLU90 |
D | ILE91 |
D | GLY117 |
D | SER119 |
D | GLN120 |
D | HIS142 |
D | TRP143 |
site_id | AE5 |
Number of Residues | 9 |
Details | binding site for residue CXS D 302 |
Chain | Residue |
A | PO4302 |
A | HOH406 |
D | LYS5 |
D | GLU6 |
D | ALA39 |
D | MET40 |
D | ASN92 |
D | MET201 |
D | LYS202 |
site_id | AE6 |
Number of Residues | 2 |
Details | binding site for residue EDO D 303 |
Chain | Residue |
D | TRP143 |
D | HOH408 |
site_id | AE7 |
Number of Residues | 5 |
Details | binding site for residue EDO D 304 |
Chain | Residue |
D | LYS46 |
D | ASP141 |
D | ASP169 |
D | ASN170 |
D | LEU198 |
site_id | AE8 |
Number of Residues | 5 |
Details | binding site for residue PO4 D 305 |
Chain | Residue |
D | THR176 |
D | PRO177 |
D | ASP178 |
D | PHE179 |
D | HOH427 |
site_id | AE9 |
Number of Residues | 3 |
Details | binding site for residue K D 306 |
Chain | Residue |
D | ARG184 |
D | SER186 |
D | PHE189 |
site_id | AF1 |
Number of Residues | 9 |
Details | binding site for residue 6PS E 301 |
Chain | Residue |
E | MET40 |
E | GLY66 |
E | GLU90 |
E | ILE91 |
E | GLY117 |
E | SER119 |
E | GLN120 |
E | HIS142 |
E | TRP143 |
site_id | AF2 |
Number of Residues | 9 |
Details | binding site for residue CXS E 302 |
Chain | Residue |
E | LYS5 |
E | GLU6 |
E | ALA39 |
E | MET40 |
E | ASN92 |
E | LYS202 |
G | TYR182 |
G | PO4304 |
G | HOH455 |
site_id | AF3 |
Number of Residues | 3 |
Details | binding site for residue CXS E 303 |
Chain | Residue |
A | LEU10 |
E | ARG184 |
E | HIS193 |
site_id | AF4 |
Number of Residues | 1 |
Details | binding site for residue CL E 304 |
Chain | Residue |
E | HIS193 |
site_id | AF5 |
Number of Residues | 6 |
Details | binding site for residue PO4 E 306 |
Chain | Residue |
E | GLY175 |
E | THR176 |
E | PRO177 |
E | ASP178 |
E | PHE179 |
E | HOH418 |
site_id | AF6 |
Number of Residues | 5 |
Details | binding site for residue K E 307 |
Chain | Residue |
E | VAL183 |
E | ARG184 |
E | SER186 |
E | PHE189 |
E | HOH437 |
site_id | AF7 |
Number of Residues | 12 |
Details | binding site for residue 6PS F 301 |
Chain | Residue |
F | GLY66 |
F | MET89 |
F | GLU90 |
F | ILE91 |
F | GLY117 |
F | ALA118 |
F | SER119 |
F | GLN120 |
F | ASP141 |
F | HIS142 |
F | TRP143 |
F | ARG146 |
site_id | AF8 |
Number of Residues | 2 |
Details | binding site for residue CXS F 302 |
Chain | Residue |
F | TRP143 |
F | LYS144 |
site_id | AF9 |
Number of Residues | 3 |
Details | binding site for residue PO4 F 303 |
Chain | Residue |
F | GLN120 |
F | TRP143 |
F | ARG146 |
site_id | AG1 |
Number of Residues | 12 |
Details | binding site for residue 6PS G 301 |
Chain | Residue |
G | GLY66 |
G | TYR68 |
G | MET89 |
G | GLU90 |
G | ILE91 |
G | ALA118 |
G | SER119 |
G | GLN120 |
G | HIS142 |
G | TRP143 |
G | ARG146 |
G | PO4302 |
site_id | AG2 |
Number of Residues | 4 |
Details | binding site for residue PO4 G 302 |
Chain | Residue |
G | TRP143 |
G | LYS144 |
G | ASP145 |
G | 6PS301 |
site_id | AG3 |
Number of Residues | 4 |
Details | binding site for residue PO4 G 303 |
Chain | Residue |
G | PRO82 |
G | GLY83 |
G | ARG85 |
G | LYS111 |
site_id | AG4 |
Number of Residues | 9 |
Details | binding site for residue PO4 G 304 |
Chain | Residue |
E | THR4 |
E | LYS5 |
E | GLU6 |
E | CXS302 |
G | SER186 |
G | SER187 |
G | SER188 |
G | HOH455 |
H | SER216 |
site_id | AG5 |
Number of Residues | 10 |
Details | binding site for residue 6PS H 301 |
Chain | Residue |
H | GLY66 |
H | TYR68 |
H | MET89 |
H | GLU90 |
H | ILE91 |
H | GLY117 |
H | SER119 |
H | GLN120 |
H | HIS142 |
H | TRP143 |
site_id | AG6 |
Number of Residues | 13 |
Details | binding site for residue CXS H 302 |
Chain | Residue |
B | TYR182 |
B | SER186 |
B | PO4302 |
B | HOH405 |
H | LYS5 |
H | GLU6 |
H | ALA39 |
H | MET40 |
H | TYR68 |
H | ASN92 |
H | TYR200 |
H | MET201 |
H | LYS202 |
site_id | AG7 |
Number of Residues | 1 |
Details | binding site for residue CL H 303 |
Chain | Residue |
H | HOH445 |
site_id | AG8 |
Number of Residues | 6 |
Details | binding site for residue PO4 H 304 |
Chain | Residue |
H | THR176 |
H | PRO177 |
H | ASP178 |
H | PHE179 |
H | HOH413 |
H | HOH415 |
site_id | AG9 |
Number of Residues | 6 |
Details | binding site for residue PO4 H 305 |
Chain | Residue |
C | SER58 |
C | GLN81 |
H | LEU180 |
H | ALA181 |
H | ARG184 |
H | HOH408 |
site_id | AH1 |
Number of Residues | 5 |
Details | binding site for residue K H 306 |
Chain | Residue |
H | VAL183 |
H | ARG184 |
H | SER186 |
H | PHE189 |
H | HOH448 |
Functional Information from SwissProt/UniProt
site_id | SWS_FT_FI1 |
Number of Residues | 128 |
Details | TRANSMEM: Helical; Signal-anchor for type II membrane protein => ECO:0000255 |
Chain | Residue | Details |
A | ASP3-PRO19 | |
B | ASP3-PRO19 | |
C | ASP3-PRO19 | |
D | ASP3-PRO19 | |
E | ASP3-PRO19 | |
F | ASP3-PRO19 | |
G | ASP3-PRO19 | |
H | ASP3-PRO19 |
site_id | SWS_FT_FI2 |
Number of Residues | 32 |
Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019, ECO:0000269|PubMed:12237326 |
Chain | Residue | Details |
A | ARG85 | |
C | LEU115 | |
C | ASP133 | |
C | ARG184 | |
D | ARG85 | |
D | LEU115 | |
D | ASP133 | |
D | ARG184 | |
E | ARG85 | |
E | LEU115 | |
E | ASP133 | |
A | LEU115 | |
E | ARG184 | |
F | ARG85 | |
F | LEU115 | |
F | ASP133 | |
F | ARG184 | |
G | ARG85 | |
G | LEU115 | |
G | ASP133 | |
G | ARG184 | |
H | ARG85 | |
A | ASP133 | |
H | LEU115 | |
H | ASP133 | |
H | ARG184 | |
A | ARG184 | |
B | ARG85 | |
B | LEU115 | |
B | ASP133 | |
B | ARG184 | |
C | ARG85 |
site_id | SWS_FT_FI3 |
Number of Residues | 24 |
Details | BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU01019 |
Chain | Residue | Details |
A | GLY107 | |
D | GLY107 | |
D | THR134 | |
D | LYS162 | |
E | GLY107 | |
E | THR134 | |
E | LYS162 | |
F | GLY107 | |
F | THR134 | |
F | LYS162 | |
G | GLY107 | |
A | THR134 | |
G | THR134 | |
G | LYS162 | |
H | GLY107 | |
H | THR134 | |
H | LYS162 | |
A | LYS162 | |
B | GLY107 | |
B | THR134 | |
B | LYS162 | |
C | GLY107 | |
C | THR134 | |
C | LYS162 |
site_id | SWS_FT_FI4 |
Number of Residues | 32 |
Details | BINDING: |
Chain | Residue | Details |
A | LEU160 | |
C | SER187 | |
C | TYR212 | |
C | GLN213 | |
D | LEU160 | |
D | SER187 | |
D | TYR212 | |
D | GLN213 | |
E | LEU160 | |
E | SER187 | |
E | TYR212 | |
A | SER187 | |
E | GLN213 | |
F | LEU160 | |
F | SER187 | |
F | TYR212 | |
F | GLN213 | |
G | LEU160 | |
G | SER187 | |
G | TYR212 | |
G | GLN213 | |
H | LEU160 | |
A | TYR212 | |
H | SER187 | |
H | TYR212 | |
H | GLN213 | |
A | GLN213 | |
B | LEU160 | |
B | SER187 | |
B | TYR212 | |
B | GLN213 | |
C | LEU160 |
Catalytic Information from CSA
site_id | MCSA1 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
A | ARG184 | metal ligand |
A | SER187 | proton shuttle (general acid/base) |
A | TYR212 | metal ligand |
A | GLN213 | metal ligand |
site_id | MCSA2 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
B | ARG184 | metal ligand |
B | SER187 | proton shuttle (general acid/base) |
B | TYR212 | metal ligand |
B | GLN213 | metal ligand |
site_id | MCSA3 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
C | ARG184 | metal ligand |
C | SER187 | proton shuttle (general acid/base) |
C | TYR212 | metal ligand |
C | GLN213 | metal ligand |
site_id | MCSA4 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
D | ARG184 | metal ligand |
D | SER187 | proton shuttle (general acid/base) |
D | TYR212 | metal ligand |
D | GLN213 | metal ligand |
site_id | MCSA5 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
E | ARG184 | metal ligand |
E | SER187 | proton shuttle (general acid/base) |
E | TYR212 | metal ligand |
E | GLN213 | metal ligand |
site_id | MCSA6 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
F | ARG184 | metal ligand |
F | SER187 | proton shuttle (general acid/base) |
F | TYR212 | metal ligand |
F | GLN213 | metal ligand |
site_id | MCSA7 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
G | ARG184 | metal ligand |
G | SER187 | proton shuttle (general acid/base) |
G | TYR212 | metal ligand |
G | GLN213 | metal ligand |
site_id | MCSA8 |
Number of Residues | 4 |
Details | M-CSA 915 |
Chain | Residue | Details |
H | ARG184 | metal ligand |
H | SER187 | proton shuttle (general acid/base) |
H | TYR212 | metal ligand |
H | GLN213 | metal ligand |