Structure of PDB 4i9b Chain B Binding Site BS02

Receptor Information
>4i9b Chain B (length=496) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPIPRRQLYIGGEWREPVKKNRIPIINPATEEIIGDIPAATAEDVDIAVE
AARKAIARDDWGSTTGAQRAKYLRAIAAKVLEKKSVLATLESLDSGKTLY
ESAADMDDVAGCFEYYAGLAEALDSRRMTPVNLNSDSYKSYVLREPLGVV
GLITPWNYPLLMAIWKVAPALAAGCAAILKPSELASITCLELGEICREIG
LPSGALNILTGLGPEAGGPLASHPHVDKISFTGSGPTGSKIMTAAAQLVK
PVSLELGGKSPIVVFDDIDNLDIAAEWTLFGIFANTGQVCSATSRLIVQE
NIASAFMDRLLKWTKNIKISDPLEEDCKLGPVVSAGQYEKVLKFISNAKS
EGATILCGGERPQHLKKGYYVQPTIITDVNTSMEIWKEEVFGPVLCVKTF
KTEEQAIELANDTKYGLGAAVMSKDVKRCERFTKAFQTGIIWINCSQPTF
NELPWGGKKRSGFGRDLGKWGLENFLNIKQVTEYTSAEPLAFYKSP
Ligand information
Ligand ID1KA
InChIInChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2
InChIKeyDSGGHBUAHUMMHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(COCC=O)O
ACDLabs 12.01O=CCOCCO
CACTVS 3.370OCCOCC=O
FormulaC4 H8 O3
Name(2-hydroxyethoxy)acetaldehyde
ChEMBL
DrugBank
ZINCZINC000005113639
PDB chain4i9b Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i9b Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y163 W170 C295 S296 W460
Binding residue
(residue number reindexed from 1)		Y158 W165 C290 S291 W455
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N162 K185 E260 C295 E394 D471
Catalytic site (residue number reindexed from 1) N157 K180 E255 C290 E389 D466
Enzyme Commision number 1.2.1.-
1.2.1.19: aminobutyraldehyde dehydrogenase.
1.2.1.47: 4-trimethylammoniobutyraldehyde dehydrogenase.
1.2.1.54: gamma-guanidinobutyraldehyde dehydrogenase.
1.2.1.8: betaine-aldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008802 betaine-aldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
GO:0019145 aminobutyraldehyde dehydrogenase (NAD+) activity
GO:0031402 sodium ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047105 4-trimethylammoniobutyraldehyde dehydrogenase activity
GO:0047107 gamma-guanidinobutyraldehyde dehydrogenase (NAD+) activity
Biological Process
GO:0019285 glycine betaine biosynthetic process from choline
GO:0110095 cellular detoxification of aldehyde

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4i9b, PDBe:4i9b, PDBj:4i9b
PDBsum4i9b
PubMed23408433
UniProtQ56R04|AADH1_SOLLC Aminoaldehyde dehydrogenase 1 (Gene Name=AMADH1)

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