Structure of PDB 4v37 Chain A Binding Site BS02

Receptor Information
>4v37 Chain A (length=495) Species: 3562 (Spinacia oleracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVV
AARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFD
EAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVV
GLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVG
LPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVK
PVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQIASATSRLLVHES
IAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSE
GATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFS
SEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGAVWVNCSQPCFV
QAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP
Ligand information
Ligand ID0D8
InChIInChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
InChIKeyWUGQZFFCHPXWKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CN)CO
ACDLabs 12.01OCCCN
CACTVS 3.370NCCCO
FormulaC3 H9 N O
Name3-aminopropan-1-ol
ChEMBLCHEMBL115530
DrugBank
ZINCZINC000001688359
PDB chain4v37 Chain A Residue 1499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4v37 Identification of a Stable Thiohemiacetal Involving a Conserved Cysteine in the Substrate Inactivation of S. Oleracea Betaine Aldehyde Dehydrogenase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C450 W456
Binding residue
(residue number reindexed from 1)		C448 W454
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N159 K182 E257 A291 E390 E467
Catalytic site (residue number reindexed from 1) N157 K180 E255 A289 E388 E465
Enzyme Commision number 1.2.1.-
1.2.1.19: aminobutyraldehyde dehydrogenase.
1.2.1.47: 4-trimethylammoniobutyraldehyde dehydrogenase.
1.2.1.8: betaine-aldehyde dehydrogenase.
Gene Ontology
Molecular Function
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:0030955 potassium ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047105 4-trimethylammoniobutyraldehyde dehydrogenase 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:4v37, PDBe:4v37, PDBj:4v37
PDBsum4v37
PubMed
UniProtP17202|BADH_SPIOL Aminoaldehyde dehydrogenase BADH (Gene Name=BADH)

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