3SZ9
Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| A | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| A | 0005739 | cellular_component | mitochondrion |
| A | 0005759 | cellular_component | mitochondrial matrix |
| A | 0005975 | biological_process | carbohydrate metabolic process |
| A | 0006066 | biological_process | alcohol metabolic process |
| A | 0006068 | biological_process | ethanol catabolic process |
| A | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| A | 0009055 | molecular_function | electron transfer activity |
| A | 0016491 | molecular_function | oxidoreductase activity |
| A | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| A | 0018937 | biological_process | nitroglycerin metabolic process |
| A | 0046185 | biological_process | aldehyde catabolic process |
| A | 0051287 | molecular_function | NAD binding |
| A | 0070062 | cellular_component | extracellular exosome |
| A | 0106435 | molecular_function | carboxylesterase activity |
| A | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| A | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| B | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| B | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| B | 0005739 | cellular_component | mitochondrion |
| B | 0005759 | cellular_component | mitochondrial matrix |
| B | 0005975 | biological_process | carbohydrate metabolic process |
| B | 0006066 | biological_process | alcohol metabolic process |
| B | 0006068 | biological_process | ethanol catabolic process |
| B | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| B | 0009055 | molecular_function | electron transfer activity |
| B | 0016491 | molecular_function | oxidoreductase activity |
| B | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| B | 0018937 | biological_process | nitroglycerin metabolic process |
| B | 0046185 | biological_process | aldehyde catabolic process |
| B | 0051287 | molecular_function | NAD binding |
| B | 0070062 | cellular_component | extracellular exosome |
| B | 0106435 | molecular_function | carboxylesterase activity |
| B | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| B | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| C | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| C | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| C | 0005739 | cellular_component | mitochondrion |
| C | 0005759 | cellular_component | mitochondrial matrix |
| C | 0005975 | biological_process | carbohydrate metabolic process |
| C | 0006066 | biological_process | alcohol metabolic process |
| C | 0006068 | biological_process | ethanol catabolic process |
| C | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| C | 0009055 | molecular_function | electron transfer activity |
| C | 0016491 | molecular_function | oxidoreductase activity |
| C | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| C | 0018937 | biological_process | nitroglycerin metabolic process |
| C | 0046185 | biological_process | aldehyde catabolic process |
| C | 0051287 | molecular_function | NAD binding |
| C | 0070062 | cellular_component | extracellular exosome |
| C | 0106435 | molecular_function | carboxylesterase activity |
| C | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| C | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| D | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| D | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| D | 0005739 | cellular_component | mitochondrion |
| D | 0005759 | cellular_component | mitochondrial matrix |
| D | 0005975 | biological_process | carbohydrate metabolic process |
| D | 0006066 | biological_process | alcohol metabolic process |
| D | 0006068 | biological_process | ethanol catabolic process |
| D | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| D | 0009055 | molecular_function | electron transfer activity |
| D | 0016491 | molecular_function | oxidoreductase activity |
| D | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| D | 0018937 | biological_process | nitroglycerin metabolic process |
| D | 0046185 | biological_process | aldehyde catabolic process |
| D | 0051287 | molecular_function | NAD binding |
| D | 0070062 | cellular_component | extracellular exosome |
| D | 0106435 | molecular_function | carboxylesterase activity |
| D | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| D | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| E | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| E | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| E | 0005739 | cellular_component | mitochondrion |
| E | 0005759 | cellular_component | mitochondrial matrix |
| E | 0005975 | biological_process | carbohydrate metabolic process |
| E | 0006066 | biological_process | alcohol metabolic process |
| E | 0006068 | biological_process | ethanol catabolic process |
| E | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| E | 0009055 | molecular_function | electron transfer activity |
| E | 0016491 | molecular_function | oxidoreductase activity |
| E | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| E | 0018937 | biological_process | nitroglycerin metabolic process |
| E | 0046185 | biological_process | aldehyde catabolic process |
| E | 0051287 | molecular_function | NAD binding |
| E | 0070062 | cellular_component | extracellular exosome |
| E | 0106435 | molecular_function | carboxylesterase activity |
| E | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| E | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| F | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| F | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| F | 0005739 | cellular_component | mitochondrion |
| F | 0005759 | cellular_component | mitochondrial matrix |
| F | 0005975 | biological_process | carbohydrate metabolic process |
| F | 0006066 | biological_process | alcohol metabolic process |
| F | 0006068 | biological_process | ethanol catabolic process |
| F | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| F | 0009055 | molecular_function | electron transfer activity |
| F | 0016491 | molecular_function | oxidoreductase activity |
| F | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| F | 0018937 | biological_process | nitroglycerin metabolic process |
| F | 0046185 | biological_process | aldehyde catabolic process |
| F | 0051287 | molecular_function | NAD binding |
| F | 0070062 | cellular_component | extracellular exosome |
| F | 0106435 | molecular_function | carboxylesterase activity |
| F | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| F | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| G | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| G | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| G | 0005739 | cellular_component | mitochondrion |
| G | 0005759 | cellular_component | mitochondrial matrix |
| G | 0005975 | biological_process | carbohydrate metabolic process |
| G | 0006066 | biological_process | alcohol metabolic process |
| G | 0006068 | biological_process | ethanol catabolic process |
| G | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| G | 0009055 | molecular_function | electron transfer activity |
| G | 0016491 | molecular_function | oxidoreductase activity |
| G | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| G | 0018937 | biological_process | nitroglycerin metabolic process |
| G | 0046185 | biological_process | aldehyde catabolic process |
| G | 0051287 | molecular_function | NAD binding |
| G | 0070062 | cellular_component | extracellular exosome |
| G | 0106435 | molecular_function | carboxylesterase activity |
| G | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| G | 1905627 | biological_process | regulation of serotonin biosynthetic process |
| H | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| H | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| H | 0005739 | cellular_component | mitochondrion |
| H | 0005759 | cellular_component | mitochondrial matrix |
| H | 0005975 | biological_process | carbohydrate metabolic process |
| H | 0006066 | biological_process | alcohol metabolic process |
| H | 0006068 | biological_process | ethanol catabolic process |
| H | 0008957 | molecular_function | phenylacetaldehyde dehydrogenase (NAD+) activity |
| H | 0009055 | molecular_function | electron transfer activity |
| H | 0016491 | molecular_function | oxidoreductase activity |
| H | 0016620 | molecular_function | oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor |
| H | 0018937 | biological_process | nitroglycerin metabolic process |
| H | 0046185 | biological_process | aldehyde catabolic process |
| H | 0051287 | molecular_function | NAD binding |
| H | 0070062 | cellular_component | extracellular exosome |
| H | 0106435 | molecular_function | carboxylesterase activity |
| H | 1903179 | biological_process | regulation of dopamine biosynthetic process |
| H | 1905627 | biological_process | regulation of serotonin biosynthetic process |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE NA A 601 |
| Chain | Residue |
| A | THR39 |
| A | VAL40 |
| A | ASP109 |
| A | GLN196 |
| site_id | AC2 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GAI A 6801 |
| Chain | Residue |
| B | TYR468 |
| A | PHE70 |
| A | GLU157 |
| A | PRO158 |
| A | VAL159 |
| A | HOH1261 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GAI A 6811 |
| Chain | Residue |
| A | ILE146 |
| A | ASP147 |
| A | PHE150 |
| B | PHE459 |
| B | HOH659 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 6901 |
| Chain | Residue |
| A | TYR153 |
| A | ARG155 |
| B | SER443 |
| D | PHE151 |
| site_id | AC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO A 6921 |
| Chain | Residue |
| A | PHE18 |
| A | TYR101 |
| A | TYR203 |
| A | HOH1298 |
| site_id | AC6 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE I3E A 8001 |
| Chain | Residue |
| A | PHE170 |
| A | LEU173 |
| A | GLU268 |
| A | PHE296 |
| A | CYS301 |
| A | CYS302 |
| A | ASP457 |
| A | PHE459 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE NA B 601 |
| Chain | Residue |
| B | THR39 |
| B | VAL40 |
| B | ASP109 |
| B | GLN196 |
| B | HOH2061 |
| site_id | AC8 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GAI B 6801 |
| Chain | Residue |
| A | TYR468 |
| B | GLU157 |
| B | PRO158 |
| B | VAL159 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GAI B 6811 |
| Chain | Residue |
| A | PHE459 |
| B | ILE146 |
| B | ASP147 |
| B | PHE150 |
| site_id | BC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO B 6911 |
| Chain | Residue |
| B | ASN41 |
| B | THR44 |
| B | LEU108 |
| site_id | BC2 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE I3E B 8001 |
| Chain | Residue |
| B | PHE170 |
| B | GLU268 |
| B | PHE296 |
| B | CYS301 |
| B | CYS302 |
| B | CYS303 |
| B | ASP457 |
| B | PHE459 |
| site_id | BC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO C 6901 |
| Chain | Residue |
| A | SER443 |
| B | TYR153 |
| B | ARG155 |
| C | PHE151 |
| site_id | BC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE NA C 601 |
| Chain | Residue |
| C | THR39 |
| C | VAL40 |
| C | ASP109 |
| C | GLN196 |
| C | HOH783 |
| C | HOH1793 |
| site_id | BC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GAI C 6801 |
| Chain | Residue |
| C | GLU157 |
| C | PRO158 |
| C | VAL159 |
| D | TYR468 |
| site_id | BC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GAI C 6811 |
| Chain | Residue |
| C | ILE146 |
| C | ASP147 |
| C | PHE150 |
| C | HOH1214 |
| D | PHE459 |
| site_id | BC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GAI C 6821 |
| Chain | Residue |
| C | PHE350 |
| C | ALA375 |
| C | ASP376 |
| C | GLY378 |
| C | EDO6961 |
| site_id | BC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO C 501 |
| Chain | Residue |
| B | PHE151 |
| C | TYR153 |
| C | ARG155 |
| D | ASN440 |
| D | SER443 |
| site_id | BC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO C 6911 |
| Chain | Residue |
| C | ASN41 |
| C | THR44 |
| C | GLU46 |
| C | LEU108 |
| C | HOH1539 |
| site_id | CC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO C 6921 |
| Chain | Residue |
| C | PHE18 |
| C | TYR203 |
| C | HOH589 |
| site_id | CC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO C 6961 |
| Chain | Residue |
| C | GLU347 |
| C | GAI6821 |
| F | GLY45 |
| site_id | CC3 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE I3E C 8001 |
| Chain | Residue |
| C | CYS302 |
| C | CYS303 |
| C | PHE459 |
| C | PHE170 |
| C | GLU268 |
| C | PHE296 |
| C | CYS301 |
| site_id | CC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GAI C 502 |
| Chain | Residue |
| C | PHE459 |
| C | HOH1458 |
| C | HOH2049 |
| D | ILE146 |
| D | ASP147 |
| D | PHE150 |
| site_id | CC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE NA D 601 |
| Chain | Residue |
| D | THR39 |
| D | VAL40 |
| D | ASP109 |
| D | GLN196 |
| site_id | CC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GAI D 6801 |
| Chain | Residue |
| C | TYR468 |
| D | GLU157 |
| D | PRO158 |
| D | VAL159 |
| site_id | CC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO D 6901 |
| Chain | Residue |
| A | PHE151 |
| C | SER443 |
| D | TYR153 |
| D | ARG155 |
| site_id | CC8 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE I3E D 8001 |
| Chain | Residue |
| D | ASN169 |
| D | PHE170 |
| D | GLU268 |
| D | PHE296 |
| D | CYS301 |
| D | CYS302 |
| D | PHE459 |
| D | PHE465 |
| site_id | CC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE NA E 601 |
| Chain | Residue |
| E | THR39 |
| E | VAL40 |
| E | ASP109 |
| E | GLN196 |
| E | HOH2549 |
| site_id | DC1 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GAI E 6801 |
| Chain | Residue |
| E | PHE70 |
| E | GLU157 |
| E | PRO158 |
| E | VAL159 |
| E | HOH1588 |
| F | TYR468 |
| site_id | DC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO E 6901 |
| Chain | Residue |
| E | TYR153 |
| E | ARG155 |
| F | SER443 |
| H | PHE151 |
| site_id | DC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO E 6921 |
| Chain | Residue |
| E | PHE18 |
| E | TYR101 |
| E | TYR203 |
| E | HOH2283 |
| site_id | DC4 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE I3E E 8001 |
| Chain | Residue |
| E | PHE170 |
| E | GLU268 |
| E | PHE296 |
| E | CYS301 |
| E | CYS302 |
| E | PHE459 |
| site_id | DC5 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GAI E 6811 |
| Chain | Residue |
| E | PHE459 |
| F | ILE146 |
| F | ASP147 |
| F | PHE150 |
| site_id | DC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GAI F 6811 |
| Chain | Residue |
| E | ASP147 |
| E | PHE150 |
| F | PHE459 |
| F | HOH1930 |
| site_id | DC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE NA F 601 |
| Chain | Residue |
| F | THR39 |
| F | VAL40 |
| F | ASP109 |
| F | GLN196 |
| F | HOH591 |
| site_id | DC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GAI F 6801 |
| Chain | Residue |
| E | TYR468 |
| F | GLU157 |
| F | PRO158 |
| F | VAL159 |
| F | HOH549 |
| F | HOH1128 |
| F | HOH2342 |
| site_id | DC9 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GAI F 6821 |
| Chain | Residue |
| F | ALA375 |
| F | ASP376 |
| F | GLY378 |
| F | HOH2564 |
| F | EDO6961 |
| site_id | EC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO F 6901 |
| Chain | Residue |
| E | SER443 |
| F | TYR153 |
| F | ARG155 |
| G | PHE151 |
| site_id | EC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO F 6911 |
| Chain | Residue |
| F | ASN41 |
| F | THR44 |
| F | GLU46 |
| F | LEU108 |
| F | HOH2374 |
| site_id | EC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE EDO F 6921 |
| Chain | Residue |
| F | PHE18 |
| F | TYR101 |
| F | TYR203 |
| F | HOH629 |
| F | HOH1304 |
| F | HOH2251 |
| site_id | EC4 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE EDO F 6951 |
| Chain | Residue |
| B | ILE373 |
| F | ALA68 |
| F | SER74 |
| F | HOH617 |
| F | HOH2184 |
| site_id | EC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO F 6961 |
| Chain | Residue |
| C | GLY45 |
| F | GLU347 |
| F | GAI6821 |
| site_id | EC6 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE I3E F 8001 |
| Chain | Residue |
| F | ASN169 |
| F | PHE170 |
| F | GLU268 |
| F | PHE296 |
| F | CYS301 |
| F | CYS302 |
| F | PHE459 |
| site_id | EC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO F 501 |
| Chain | Residue |
| F | PHE151 |
| G | TYR153 |
| G | ARG155 |
| H | SER443 |
| site_id | EC8 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE NA G 601 |
| Chain | Residue |
| G | THR39 |
| G | VAL40 |
| G | ASP109 |
| G | GLN196 |
| G | HOH528 |
| G | HOH1885 |
| site_id | EC9 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GAI G 6801 |
| Chain | Residue |
| G | PHE70 |
| G | GLU157 |
| G | PRO158 |
| G | VAL159 |
| G | HOH1393 |
| H | TYR468 |
| site_id | FC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GAI G 6811 |
| Chain | Residue |
| G | ILE146 |
| G | ASP147 |
| G | PHE150 |
| H | VAL458 |
| H | PHE459 |
| site_id | FC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE EDO G 6921 |
| Chain | Residue |
| D | ALA7 |
| G | TYR101 |
| G | TYR203 |
| site_id | FC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE I3E G 8001 |
| Chain | Residue |
| G | ASN169 |
| G | PHE170 |
| G | GLU268 |
| G | PHE296 |
| G | CYS301 |
| G | CYS302 |
| G | CYS303 |
| G | PHE459 |
| site_id | FC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE NA H 601 |
| Chain | Residue |
| H | THR39 |
| H | VAL40 |
| H | ASP109 |
| H | GLN196 |
| site_id | FC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GAI H 6801 |
| Chain | Residue |
| G | TYR468 |
| H | PHE70 |
| H | GLU157 |
| H | PRO158 |
| H | VAL159 |
| H | HOH1616 |
| H | HOH1711 |
| site_id | FC6 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE GAI H 6811 |
| Chain | Residue |
| G | PHE459 |
| G | HOH504 |
| H | ILE146 |
| H | ASP147 |
| H | PHE150 |
| H | HOH1679 |
| site_id | FC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO H 6901 |
| Chain | Residue |
| E | PHE151 |
| G | SER443 |
| H | TYR153 |
| H | ARG155 |
| site_id | FC8 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE EDO H 6911 |
| Chain | Residue |
| G | LYS469 |
| H | ASP239 |
| H | ASN261 |
| H | LYS263 |
| H | ARG264 |
| H | HOH1647 |
| H | HOH2299 |
| site_id | FC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE EDO H 6921 |
| Chain | Residue |
| E | LYS361 |
| H | PHE18 |
| H | TYR101 |
| H | TYR203 |
| site_id | GC1 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE I3E H 8001 |
| Chain | Residue |
| H | MET124 |
| H | PHE170 |
| H | GLU268 |
| H | PHE296 |
| H | CYS301 |
| H | CYS302 |
| H | CYS303 |
| H | PHE459 |
Functional Information from PROSITE/UniProt
| site_id | PS00070 |
| Number of Residues | 12 |
| Details | ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. FfNQGQCCCAGS |
| Chain | Residue | Details |
| A | PHE295-SER306 |
| site_id | PS00687 |
| Number of Residues | 8 |
| Details | ALDEHYDE_DEHYDR_GLU Aldehyde dehydrogenases glutamic acid active site. LELGGKSP |
| Chain | Residue | Details |
| A | LEU267-PRO274 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | ACT_SITE: Proton acceptor |
| Chain | Residue | Details |
| A | GLU268 | |
| B | GLU268 | |
| C | GLU268 | |
| D | GLU268 | |
| E | GLU268 | |
| F | GLU268 | |
| G | GLU268 | |
| H | GLU268 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 8 |
| Details | ACT_SITE: Nucleophile |
| Chain | Residue | Details |
| A | CYS302 | |
| B | CYS302 | |
| C | CYS302 | |
| D | CYS302 | |
| E | CYS302 | |
| F | CYS302 | |
| G | CYS302 | |
| H | CYS302 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 8 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | GLY245 | |
| B | GLY245 | |
| C | GLY245 | |
| D | GLY245 | |
| E | GLY245 | |
| F | GLY245 | |
| G | GLY245 | |
| H | GLY245 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | SITE: Transition state stabilizer => ECO:0000250|UniProtKB:P20000 |
| Chain | Residue | Details |
| A | ASN169 | |
| B | ASN169 | |
| C | ASN169 | |
| D | ASN169 | |
| E | ASN169 | |
| F | ASN169 | |
| G | ASN169 | |
| H | ASN169 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 72 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:P47738 |
| Chain | Residue | Details |
| A | LYS35 | |
| B | LYS35 | |
| B | LYS56 | |
| B | LYS61 | |
| B | LYS142 | |
| B | LYS351 | |
| B | LYS366 | |
| B | LYS409 | |
| B | LYS411 | |
| B | LYS434 | |
| C | LYS35 | |
| A | LYS56 | |
| C | LYS56 | |
| C | LYS61 | |
| C | LYS142 | |
| C | LYS351 | |
| C | LYS366 | |
| C | LYS409 | |
| C | LYS411 | |
| C | LYS434 | |
| D | LYS35 | |
| D | LYS56 | |
| A | LYS61 | |
| D | LYS61 | |
| D | LYS142 | |
| D | LYS351 | |
| D | LYS366 | |
| D | LYS409 | |
| D | LYS411 | |
| D | LYS434 | |
| E | LYS35 | |
| E | LYS56 | |
| E | LYS61 | |
| A | LYS142 | |
| E | LYS142 | |
| E | LYS351 | |
| E | LYS366 | |
| E | LYS409 | |
| E | LYS411 | |
| E | LYS434 | |
| F | LYS35 | |
| F | LYS56 | |
| F | LYS61 | |
| F | LYS142 | |
| A | LYS351 | |
| F | LYS351 | |
| F | LYS366 | |
| F | LYS409 | |
| F | LYS411 | |
| F | LYS434 | |
| G | LYS35 | |
| G | LYS56 | |
| G | LYS61 | |
| G | LYS142 | |
| G | LYS351 | |
| A | LYS366 | |
| G | LYS366 | |
| G | LYS409 | |
| G | LYS411 | |
| G | LYS434 | |
| H | LYS35 | |
| H | LYS56 | |
| H | LYS61 | |
| H | LYS142 | |
| H | LYS351 | |
| H | LYS366 | |
| A | LYS409 | |
| H | LYS409 | |
| H | LYS411 | |
| H | LYS434 | |
| A | LYS411 | |
| A | LYS434 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| A | LYS192 | electrostatic stabiliser |
| A | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| A | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| A | GLU399 | electrostatic stabiliser |
| site_id | MCSA2 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| B | LYS192 | electrostatic stabiliser |
| B | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| B | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| B | GLU399 | electrostatic stabiliser |
| site_id | MCSA3 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| C | LYS192 | electrostatic stabiliser |
| C | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| C | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| C | GLU399 | electrostatic stabiliser |
| site_id | MCSA4 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| D | LYS192 | electrostatic stabiliser |
| D | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| D | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| D | GLU399 | electrostatic stabiliser |
| site_id | MCSA5 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| E | LYS192 | electrostatic stabiliser |
| E | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| E | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| E | GLU399 | electrostatic stabiliser |
| site_id | MCSA6 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| F | LYS192 | electrostatic stabiliser |
| F | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| F | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| F | GLU399 | electrostatic stabiliser |
| site_id | MCSA7 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| G | LYS192 | electrostatic stabiliser |
| G | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| G | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| G | GLU399 | electrostatic stabiliser |
| site_id | MCSA8 |
| Number of Residues | 4 |
| Details | M-CSA 803 |
| Chain | Residue | Details |
| H | LYS192 | electrostatic stabiliser |
| H | GLU268 | electrostatic stabiliser, proton acceptor, proton donor |
| H | CYS302 | covalently attached, electrostatic stabiliser, nucleofuge, nucleophile, proton acceptor, proton donor |
| H | GLU399 | electrostatic stabiliser |
