4L2O
Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004028 | molecular_function | 3-chloroallyl aldehyde dehydrogenase activity |
| A | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| A | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005615 | cellular_component | extracellular space |
| A | 0005737 | cellular_component | cytoplasm |
| A | 0005783 | cellular_component | endoplasmic reticulum |
| A | 0005829 | cellular_component | cytosol |
| A | 0005886 | cellular_component | plasma membrane |
| A | 0006081 | biological_process | cellular aldehyde metabolic process |
| A | 0006629 | biological_process | lipid metabolic process |
| A | 0006805 | biological_process | xenobiotic metabolic process |
| A | 0008106 | molecular_function | alcohol dehydrogenase (NADP+) activity |
| A | 0016020 | cellular_component | membrane |
| 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 |
| B | 0004028 | molecular_function | 3-chloroallyl aldehyde dehydrogenase activity |
| B | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| B | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005615 | cellular_component | extracellular space |
| B | 0005737 | cellular_component | cytoplasm |
| B | 0005783 | cellular_component | endoplasmic reticulum |
| B | 0005829 | cellular_component | cytosol |
| B | 0005886 | cellular_component | plasma membrane |
| B | 0006081 | biological_process | cellular aldehyde metabolic process |
| B | 0006629 | biological_process | lipid metabolic process |
| B | 0006805 | biological_process | xenobiotic metabolic process |
| B | 0008106 | molecular_function | alcohol dehydrogenase (NADP+) activity |
| B | 0016020 | cellular_component | membrane |
| 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 |
| E | 0004028 | molecular_function | 3-chloroallyl aldehyde dehydrogenase activity |
| E | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| E | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| E | 0005515 | molecular_function | protein binding |
| E | 0005615 | cellular_component | extracellular space |
| E | 0005737 | cellular_component | cytoplasm |
| E | 0005783 | cellular_component | endoplasmic reticulum |
| E | 0005829 | cellular_component | cytosol |
| E | 0005886 | cellular_component | plasma membrane |
| E | 0006081 | biological_process | cellular aldehyde metabolic process |
| E | 0006629 | biological_process | lipid metabolic process |
| E | 0006805 | biological_process | xenobiotic metabolic process |
| E | 0008106 | molecular_function | alcohol dehydrogenase (NADP+) activity |
| E | 0016020 | cellular_component | membrane |
| 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 | 0018479 | molecular_function | benzaldehyde dehydrogenase (NAD+) activity |
| G | 0004028 | molecular_function | 3-chloroallyl aldehyde dehydrogenase activity |
| G | 0004029 | molecular_function | aldehyde dehydrogenase (NAD+) activity |
| G | 0004030 | molecular_function | aldehyde dehydrogenase [NAD(P)+] activity |
| G | 0005515 | molecular_function | protein binding |
| G | 0005615 | cellular_component | extracellular space |
| G | 0005737 | cellular_component | cytoplasm |
| G | 0005783 | cellular_component | endoplasmic reticulum |
| G | 0005829 | cellular_component | cytosol |
| G | 0005886 | cellular_component | plasma membrane |
| G | 0006081 | biological_process | cellular aldehyde metabolic process |
| G | 0006629 | biological_process | lipid metabolic process |
| G | 0006805 | biological_process | xenobiotic metabolic process |
| G | 0008106 | molecular_function | alcohol dehydrogenase (NADP+) activity |
| G | 0016020 | cellular_component | membrane |
| 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 | 0018479 | molecular_function | benzaldehyde dehydrogenase (NAD+) activity |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE K A 501 |
| Chain | Residue |
| A | ASP322 |
| A | HOH700 |
| A | HOH743 |
| site_id | AC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE K A 502 |
| Chain | Residue |
| A | LYS439 |
| A | TYR442 |
| A | PRO444 |
| A | HOH751 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 503 |
| Chain | Residue |
| A | TYR442 |
| B | ARG230 |
| A | ASN434 |
| A | ASP435 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 504 |
| Chain | Residue |
| A | ARG230 |
| B | ASN434 |
| B | ASP435 |
| B | TYR442 |
| site_id | AC5 |
| Number of Residues | 30 |
| Details | BINDING SITE FOR RESIDUE NAD A 505 |
| Chain | Residue |
| A | THR112 |
| A | TRP113 |
| A | ASN114 |
| A | LEU119 |
| A | GLU140 |
| A | VAL169 |
| A | THR186 |
| A | GLY187 |
| A | SER188 |
| A | VAL191 |
| A | ILE194 |
| A | GLU209 |
| A | LEU210 |
| A | GLY211 |
| A | CYS243 |
| A | ARG288 |
| A | HIS289 |
| A | GLU333 |
| A | PHE335 |
| A | LEU361 |
| A | PHE401 |
| A | HOH612 |
| A | HOH639 |
| A | HOH675 |
| A | HOH681 |
| A | HOH772 |
| A | HOH773 |
| A | HOH784 |
| A | HOH785 |
| A | HOH812 |
| site_id | AC6 |
| Number of Residues | 11 |
| Details | BINDING SITE FOR RESIDUE 1DD A 506 |
| Chain | Residue |
| A | GLU61 |
| A | TYR65 |
| A | TYR115 |
| A | ASN118 |
| A | LEU119 |
| A | MET237 |
| A | CYS243 |
| A | ILE391 |
| A | ILE394 |
| A | PHE401 |
| A | HIS413 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE K B 501 |
| Chain | Residue |
| B | GLU79 |
| B | TRP80 |
| B | ALA82 |
| B | HOH732 |
| B | HOH848 |
| site_id | AC8 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE K B 502 |
| Chain | Residue |
| B | LYS439 |
| B | TYR442 |
| site_id | AC9 |
| Number of Residues | 32 |
| Details | BINDING SITE FOR RESIDUE NAD B 503 |
| Chain | Residue |
| B | THR112 |
| B | TRP113 |
| B | ASN114 |
| B | LEU119 |
| B | GLU140 |
| B | LEU141 |
| B | VAL169 |
| B | THR186 |
| B | GLY187 |
| B | SER188 |
| B | VAL191 |
| B | ILE194 |
| B | GLU209 |
| B | LEU210 |
| B | GLY211 |
| B | CYS243 |
| B | HIS289 |
| B | GLU333 |
| B | PHE335 |
| B | LEU361 |
| B | PHE401 |
| B | HOH609 |
| B | HOH611 |
| B | HOH649 |
| B | HOH650 |
| B | HOH678 |
| B | HOH750 |
| B | HOH754 |
| B | HOH755 |
| B | HOH806 |
| B | HOH810 |
| B | HOH850 |
| site_id | BC1 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 1DD B 504 |
| Chain | Residue |
| B | ASN118 |
| B | LEU119 |
| B | MET237 |
| B | CYS243 |
| B | ILE391 |
| B | ILE394 |
| B | PHE401 |
| B | HIS413 |
| B | GLU61 |
| B | GLU62 |
| B | TYR65 |
| B | TYR115 |
| site_id | BC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE K E 501 |
| Chain | Residue |
| E | LYS439 |
| E | TYR442 |
| E | PRO444 |
| site_id | BC3 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE ACT E 502 |
| Chain | Residue |
| E | ASN434 |
| E | ASP435 |
| E | TYR442 |
| G | VAL226 |
| G | ARG229 |
| G | ARG230 |
| site_id | BC4 |
| Number of Residues | 33 |
| Details | BINDING SITE FOR RESIDUE NAD E 503 |
| Chain | Residue |
| E | THR112 |
| E | TRP113 |
| E | ASN114 |
| E | LEU119 |
| E | GLU140 |
| E | LEU141 |
| E | VAL169 |
| E | THR186 |
| E | GLY187 |
| E | SER188 |
| E | VAL191 |
| E | ILE194 |
| E | GLU209 |
| E | LEU210 |
| E | GLY211 |
| E | CYS243 |
| E | ARG288 |
| E | HIS289 |
| E | GLU333 |
| E | PHE335 |
| E | LEU361 |
| E | PHE401 |
| E | HOH605 |
| E | HOH607 |
| E | HOH613 |
| E | HOH616 |
| E | HOH677 |
| E | HOH728 |
| E | HOH737 |
| E | HOH785 |
| E | HOH805 |
| E | HOH806 |
| E | HOH807 |
| site_id | BC5 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 1DD E 504 |
| Chain | Residue |
| E | GLU61 |
| E | GLU62 |
| E | TYR65 |
| E | TYR115 |
| E | ASN118 |
| E | LEU119 |
| E | MET237 |
| E | CYS243 |
| E | ILE391 |
| E | ILE394 |
| E | PHE401 |
| E | HIS413 |
| site_id | BC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE K G 501 |
| Chain | Residue |
| G | GLU79 |
| G | TRP80 |
| G | ALA82 |
| site_id | BC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE K G 502 |
| Chain | Residue |
| G | LYS439 |
| G | TYR442 |
| site_id | BC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT G 503 |
| Chain | Residue |
| E | ARG230 |
| G | MET433 |
| G | ASN434 |
| G | ASP435 |
| G | TYR442 |
| site_id | BC9 |
| Number of Residues | 26 |
| Details | BINDING SITE FOR RESIDUE NAD G 504 |
| Chain | Residue |
| G | THR112 |
| G | TRP113 |
| G | ASN114 |
| G | LEU119 |
| G | GLU140 |
| G | LEU141 |
| G | VAL169 |
| G | THR186 |
| G | GLY187 |
| G | SER188 |
| G | VAL191 |
| G | ILE194 |
| G | GLU209 |
| G | LEU210 |
| G | GLY211 |
| G | CYS243 |
| G | HIS289 |
| G | GLU333 |
| G | PHE335 |
| G | LEU361 |
| G | PHE401 |
| G | HOH605 |
| G | HOH681 |
| G | HOH722 |
| G | HOH777 |
| G | HOH778 |
| site_id | CC1 |
| Number of Residues | 12 |
| Details | BINDING SITE FOR RESIDUE 1DD G 505 |
| Chain | Residue |
| G | GLU61 |
| G | GLU62 |
| G | TYR65 |
| G | TYR115 |
| G | ASN118 |
| G | LEU119 |
| G | MET237 |
| G | CYS243 |
| G | ILE391 |
| G | ILE394 |
| G | PHE401 |
| G | HIS413 |
Functional Information from PROSITE/UniProt
| site_id | PS00070 |
| Number of Residues | 12 |
| Details | ALDEHYDE_DEHYDR_CYS Aldehyde dehydrogenases cysteine active site. FmNSGQTCVAPD |
| Chain | Residue | Details |
| A | PHE236-ASP247 |
| site_id | PS00687 |
| Number of Residues | 8 |
| Details | ALDEHYDE_DEHYDR_GLU Aldehyde dehydrogenases glutamic acid active site. LELGGKSP |
| Chain | Residue | Details |
| A | LEU208-PRO215 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 8 |
| Details | ACT_SITE: ACT_SITE => ECO:0000269|PubMed:22021038 |
| Chain | Residue | Details |
| A | GLU209 | |
| A | CYS243 | |
| B | GLU209 | |
| B | CYS243 | |
| E | GLU209 | |
| E | CYS243 | |
| G | GLU209 | |
| G | CYS243 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 4 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | GLY187 | |
| B | GLY187 | |
| E | GLY187 | |
| G | GLY187 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 4 |
| Details | MOD_RES: N-acetylserine => ECO:0007744|PubMed:22814378 |
| Chain | Residue | Details |
| A | SER1 | |
| B | SER1 | |
| E | SER1 | |
| G | SER1 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | MOD_RES: N6-acetyllysine => ECO:0007744|PubMed:19608861 |
| Chain | Residue | Details |
| A | LYS177 | |
| A | LYS193 | |
| B | LYS177 | |
| B | LYS193 | |
| E | LYS177 | |
| E | LYS193 | |
| G | LYS177 | |
| G | LYS193 |
