4L1O
Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione
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 |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 18 |
| Details | BINDING SITE FOR RESIDUE 1VL A 601 |
| Chain | Residue |
| A | GLU61 |
| A | CYS243 |
| A | ILE391 |
| A | ILE394 |
| A | THR395 |
| A | PHE401 |
| A | TYR412 |
| A | HIS413 |
| A | HOH888 |
| A | HOH1011 |
| A | TYR65 |
| A | ASN114 |
| A | TYR115 |
| A | ASN118 |
| A | LEU119 |
| A | GLU209 |
| A | MET237 |
| A | THR242 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE K A 602 |
| Chain | Residue |
| A | LYS277 |
| A | THR321 |
| A | ASP322 |
| A | HOH715 |
| A | HOH753 |
| A | HOH805 |
| A | HOH821 |
| site_id | AC3 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE K A 603 |
| Chain | Residue |
| A | LYS439 |
| A | TYR442 |
| A | PRO444 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE ACT A 604 |
| Chain | Residue |
| A | ASN434 |
| A | ASP435 |
| A | TYR442 |
| B | ARG230 |
| site_id | AC5 |
| Number of Residues | 16 |
| Details | BINDING SITE FOR RESIDUE 1VL B 601 |
| Chain | Residue |
| B | ASN114 |
| B | TYR115 |
| B | ASN118 |
| B | LEU119 |
| B | GLU209 |
| B | MET237 |
| B | THR242 |
| B | CYS243 |
| B | ILE391 |
| B | ILE394 |
| B | THR395 |
| B | PHE401 |
| B | TYR412 |
| B | HIS413 |
| B | HOH763 |
| B | HOH944 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE K B 602 |
| Chain | Residue |
| B | GLU79 |
| B | TRP80 |
| B | ALA82 |
| B | HOH893 |
| B | HOH991 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE K B 603 |
| Chain | Residue |
| B | LYS439 |
| B | TYR442 |
| B | HOH829 |
| B | HOH854 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE ACT B 604 |
| Chain | Residue |
| A | ARG230 |
| A | HOH814 |
| B | ASN434 |
| B | ASP435 |
| B | TYR442 |
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 | 4 |
| Details | ACT_SITE: ACT_SITE => ECO:0000269|PubMed:22021038 |
| Chain | Residue | Details |
| A | GLU209 | |
| A | CYS243 | |
| B | GLU209 | |
| B | CYS243 |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | BINDING: BINDING => ECO:0000250 |
| Chain | Residue | Details |
| A | GLY187 | |
| B | GLY187 |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | MOD_RES: N-acetylserine => ECO:0007744|PubMed:22814378 |
| Chain | Residue | Details |
| A | SER1 | |
| B | SER1 |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | MOD_RES: N6-acetyllysine => ECO:0007744|PubMed:19608861 |
| Chain | Residue | Details |
| A | LYS177 | |
| A | LYS193 | |
| B | LYS177 | |
| B | LYS193 |
