5AC0
ovis aries Aldehyde Dehydrogenase 1A1 in complex with a duocarmycin analog
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0001523 | biological_process | retinoid metabolic process |
| A | 0001758 | molecular_function | retinal dehydrogenase activity |
| A | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005829 | cellular_component | cytosol |
| A | 0006629 | biological_process | lipid metabolic process |
| A | 0009449 | biological_process | gamma-aminobutyric acid biosynthetic process |
| 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 | 0018479 | molecular_function | benzaldehyde dehydrogenase (NAD+) activity |
| A | 0019145 | molecular_function | aminobutyraldehyde dehydrogenase (NAD+) activity |
| A | 0030392 | biological_process | fructosamine catabolic process |
| A | 0030424 | cellular_component | axon |
| A | 0036438 | biological_process | maintenance of lens transparency |
| A | 0042572 | biological_process | retinol metabolic process |
| A | 0042995 | cellular_component | cell projection |
| A | 0043878 | molecular_function | glyceraldehyde-3-phosphate dehydrogenase (NAD+) (non-phosphorylating) activity |
| A | 0045202 | cellular_component | synapse |
| A | 0051287 | molecular_function | NAD binding |
| A | 0106373 | molecular_function | 3-deoxyglucosone dehydrogenase activity |
| A | 0110095 | biological_process | cellular detoxification of aldehyde |
| B | 0001523 | biological_process | retinoid metabolic process |
| B | 0001758 | molecular_function | retinal dehydrogenase activity |
| B | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005829 | cellular_component | cytosol |
| B | 0006629 | biological_process | lipid metabolic process |
| B | 0009449 | biological_process | gamma-aminobutyric acid biosynthetic process |
| 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 | 0018479 | molecular_function | benzaldehyde dehydrogenase (NAD+) activity |
| B | 0019145 | molecular_function | aminobutyraldehyde dehydrogenase (NAD+) activity |
| B | 0030392 | biological_process | fructosamine catabolic process |
| B | 0030424 | cellular_component | axon |
| B | 0036438 | biological_process | maintenance of lens transparency |
| B | 0042572 | biological_process | retinol metabolic process |
| B | 0042995 | cellular_component | cell projection |
| B | 0043878 | molecular_function | glyceraldehyde-3-phosphate dehydrogenase (NAD+) (non-phosphorylating) activity |
| B | 0045202 | cellular_component | synapse |
| B | 0051287 | molecular_function | NAD binding |
| B | 0106373 | molecular_function | 3-deoxyglucosone dehydrogenase activity |
| B | 0110095 | biological_process | cellular detoxification of aldehyde |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NAD A 550 |
| Chain | Residue |
| A | ILE165 |
| A | GLY229 |
| A | ALA230 |
| A | PHE243 |
| A | GLY245 |
| A | SER246 |
| A | VAL249 |
| A | ILE253 |
| A | GLU268 |
| A | GLY270 |
| A | CYS302 |
| A | ILE166 |
| A | GLU348 |
| A | GLN349 |
| A | LYS352 |
| A | GLU399 |
| A | MG552 |
| A | HOH2186 |
| A | HOH2198 |
| A | HOH2214 |
| A | HOH2243 |
| A | HOH2290 |
| A | PRO167 |
| A | HOH2376 |
| A | HOH2377 |
| A | HOH2378 |
| A | HOH2379 |
| A | TRP168 |
| A | ASN169 |
| A | LYS192 |
| A | ALA194 |
| A | GLU195 |
| A | GLY225 |
| site_id | AC2 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE K9P A 551 |
| Chain | Residue |
| A | MET120 |
| A | PHE170 |
| A | LEU173 |
| A | MET174 |
| A | TRP177 |
| A | TYR296 |
| A | CYS301 |
| A | CYS302 |
| A | HOH2182 |
| site_id | AC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG A 552 |
| Chain | Residue |
| A | NAD550 |
| A | HOH2225 |
| A | HOH2229 |
| A | HOH2290 |
| A | HOH2376 |
| site_id | AC4 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NAD B 550 |
| Chain | Residue |
| B | ILE165 |
| B | ILE166 |
| B | PRO167 |
| B | TRP168 |
| B | ASN169 |
| B | LYS192 |
| B | ALA194 |
| B | GLU195 |
| B | GLY225 |
| B | GLY229 |
| B | ALA230 |
| B | PHE243 |
| B | GLY245 |
| B | SER246 |
| B | VAL249 |
| B | GLU268 |
| B | GLY270 |
| B | CYS302 |
| B | GLU348 |
| B | GLN349 |
| B | LYS352 |
| B | GLU399 |
| B | MG552 |
| B | HOH2165 |
| B | HOH2176 |
| B | HOH2188 |
| B | HOH2197 |
| B | HOH2209 |
| B | HOH2262 |
| B | HOH2317 |
| B | HOH2318 |
| B | HOH2319 |
| B | HOH2320 |
| site_id | AC5 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE K9P B 551 |
| Chain | Residue |
| B | MET120 |
| B | PHE170 |
| B | MET174 |
| B | TYR296 |
| B | CYS301 |
| B | CYS302 |
| B | TYR456 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE MG B 552 |
| Chain | Residue |
| B | NAD550 |
| B | HOH2197 |
| B | HOH2200 |
| B | HOH2262 |
| B | HOH2317 |
Functional Information from PROSITE/UniProt
| site_id | PS00070 |
| Number of Residues | 12 |
| Details | ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. FyHQGQCCIAAS |
| 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 | 2 |
| Details | ACT_SITE: Proton acceptor => ECO:0000255|PROSITE-ProRule:PRU10007, ECO:0000255|PROSITE-ProRule:PRU10008 |
| Chain | Residue | Details |
| A | GLU268 | |
| B | GLU268 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | ACT_SITE: Nucleophile => ECO:0000303|PubMed:9862807 |
| Chain | Residue | Details |
| A | CYS302 | |
| B | CYS302 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:26373694, ECO:0000269|PubMed:9862807, ECO:0007744|PDB:1BXS, ECO:0007744|PDB:5AC0 |
| Chain | Residue | Details |
| A | ILE166 | |
| B | GLY245 | |
| B | GLU348 | |
| B | GLU399 | |
| A | LYS192 | |
| A | GLY225 | |
| A | GLY245 | |
| A | GLU348 | |
| A | GLU399 | |
| B | ILE166 | |
| B | LYS192 | |
| B | GLY225 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000269|PubMed:26373694, ECO:0007744|PDB:5AC0 |
| Chain | Residue | Details |
| A | GLU268 | |
| B | GLU268 |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | SITE: Transition state stabilizer => ECO:0000250|UniProtKB:P20000 |
| Chain | Residue | Details |
| A | ASN169 | |
| B | ASN169 |
| site_id | SWS_FT_FI6 |
| Number of Residues | 2 |
| Details | MOD_RES: N-acetylserine => ECO:0000250|UniProtKB:P15437 |
| Chain | Residue | Details |
| A | SER1 | |
| B | SER1 |
| site_id | SWS_FT_FI7 |
| Number of Residues | 16 |
| Details | MOD_RES: N6-acetyllysine => ECO:0000250|UniProtKB:P00352 |
| Chain | Residue | Details |
| A | LYS90 | |
| B | LYS127 | |
| B | LYS251 | |
| B | LYS352 | |
| B | LYS366 | |
| B | LYS409 | |
| B | LYS418 | |
| B | LYS494 | |
| A | LYS127 | |
| A | LYS251 | |
| A | LYS352 | |
| A | LYS366 | |
| A | LYS409 | |
| A | LYS418 | |
| A | LYS494 | |
| B | LYS90 |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphothreonine => ECO:0000250|UniProtKB:P00352 |
| Chain | Residue | Details |
| A | THR336 | |
| B | THR336 |
| site_id | SWS_FT_FI9 |
| Number of Residues | 2 |
| Details | MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:P00352 |
| Chain | Residue | Details |
| A | SER412 | |
| B | SER412 |
