Structure of PDB 4x4l Chain A

Receptor sequence
>4x4lA (length=493) Species: 9606 (Homo sapiens) [Search protein sequence]
LPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKE
DVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMES
MNGGKLYSNAYLSDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHE
PIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASL
IKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAA
GKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASR
IFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLI
ESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQI
MKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYG
VVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS
3D structure
PDB4x4l Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
ChainA
Resolution1.85 Å
3D
structure
Catalytic site residues are labeled in the structure
[Spin on]
[Spin off]
[Reset orientation]

[High quality]
[Low quality]

[White background]
[Black background]

[Download]
[Download structure with residue number starting from 1]
Enzymatic activity
Catalytic site (original residue number in PDB) N170 K193 E269 C303 E400 E477
Catalytic site (residue number reindexed from 1) N162 K185 E261 C295 E392 E469
Enzyme Commision number 1.2.1.19: aminobutyraldehyde dehydrogenase.
1.2.1.28: benzaldehyde dehydrogenase (NAD(+)).
1.2.1.3: aldehyde dehydrogenase (NAD(+)).
1.2.1.36: retinal dehydrogenase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 3XG A S121 M175 W178 Y297 G458 F466 S113 M167 W170 Y289 G450 F458 MOAD: ic50=4.6uM
BindingDB: IC50=20nM,EC50=3040nM,Ki=230nM
BS02 NAI A I166 I167 P168 W169 K193 E196 G226 G230 F244 T245 G246 S247 V250 C303 Q350 K353 E400 F402 I158 I159 P160 W161 K185 E188 G218 G222 F236 T237 G238 S239 V242 C295 Q342 K345 E392 F394
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0001758 retinal dehydrogenase activity
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0005096 GTPase activator activity
GO:0005497 androgen binding
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0018479 benzaldehyde dehydrogenase (NAD+) activity
GO:0019145 aminobutyraldehyde dehydrogenase (NAD+) activity
GO:0051287 NAD binding
GO:0106373 3-deoxyglucosone dehydrogenase activity
Biological Process
GO:0001523 retinoid metabolic process
GO:0006081 cellular aldehyde metabolic process
GO:0006629 lipid metabolic process
GO:0009449 gamma-aminobutyric acid biosynthetic process
GO:0030392 fructosamine catabolic process
GO:0036438 maintenance of lens transparency
GO:0042572 retinol metabolic process
GO:0110095 cellular detoxification of aldehyde
GO:0120163 negative regulation of cold-induced thermogenesis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0030424 axon
GO:0042995 cell projection
GO:0045202 synapse
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4x4l, PDBe:4x4l, PDBj:4x4l
PDBsum4x4l
PubMed25634381
UniProtP00352|AL1A1_HUMAN Aldehyde dehydrogenase 1A1 (Gene Name=ALDH1A1)

[Back to BioLiP]