Structure of PDB 4wpn Chain A

Receptor sequence
>4wpnA (length=494) Species: 9606 (Homo sapiens) [Search protein sequence]
DLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDK
EDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATME
SMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRH
EPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVAS
LIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEA
AGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAAS
RIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDL
IESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQ
IMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCY
GVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS
3D structure
PDB4wpn Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
ChainA
Resolution1.95 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) N170 K193 E269 C303 E400 E477
Catalytic site (residue number reindexed from 1) N163 K186 E262 C296 E393 E470
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 3ST A F171 H293 G294 Y297 C302 I304 G458 V460 F164 H286 G287 Y290 C295 I297 G451 V453 MOAD: ic50=0.21uM
PDBbind-CN: -logKd/Ki=6.68,IC50=210nM
BindingDB: IC50=210nM,Ki=96nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4wpn, PDBe:4wpn, PDBj:4wpn
PDBsum4wpn
PubMed25634381
UniProtP00352|AL1A1_HUMAN Aldehyde dehydrogenase 1A1 (Gene Name=ALDH1A1)

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