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 |