Structure of PDB 5l2o Chain F Binding Site BS01

Receptor Information
>5l2o Chain F (length=493) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKE
DVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMES
MNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHE
PIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASL
IKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAA
GKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASR
IFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLI
ESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQI
MKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYG
VVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS
Ligand information
Ligand ID6ZW
InChIInChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
InChIKeyAFYCEAFSNDLKSX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2Oc1cc(ccc1C(=C2)C)N(CC)CC
OpenEye OEToolkits 2.0.5CCN(CC)c1ccc2c(c1)OC(=O)C=C2C
CACTVS 3.385CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C
FormulaC14 H17 N O2
Name7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one
ChEMBLCHEMBL315348
DrugBank
ZINCZINC000000057145
PDB chain5l2o Chain F Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l2o Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G226 G230 A231 V250 L253
Binding residue
(residue number reindexed from 1)		G218 G222 A223 V242 L245
Annotation score1
Binding affinityMOAD: ic50=0.76uM
BindingDB: Ki=870nM,IC50=760nM
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.
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:5l2o, PDBe:5l2o, PDBj:5l2o
PDBsum5l2o
PubMed28219011
UniProtP00352|AL1A1_HUMAN Aldehyde dehydrogenase 1A1 (Gene Name=ALDH1A1)

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