Structure of PDB 4x0u Chain A Binding Site BS01

Receptor Information
>4x0u Chain A (length=477) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLINQPQYAWLKELGLREENEGVYNGSWGGRGEVITTYCPANNEPIARV
RQASVADYEETVKKAREAWKIWADIPAPKRGEIVRQIGDALREKIQVLGS
LVSLEMGKILVEGVGEVQEYVDICDYAVGLSRMIGGPILPSERSGHALIE
QWNPVGLVGIITAFNFPVAVYGWNNAIAMICGNVCLWKGAPTTSLISVAV
TKIIAKVLEDNKLPGAICSLTCGGADIGTAMAKDERVNLLSFTGSTQVGK
QVGLMVQERFGRSLLELGNNAIIAFEDADLSLVVPSALFAAVGTAGQRCT
TARRLFIHESIHDEVVNRLKKAYAQIRVGNPWDPNVLYGPLHTKQAVSMF
LGAVEEAKKEGGTVVYGGKVMDRPGNYVEPTIVTGLGHDASIAHTETFAP
ILYVFKFKNEEEVFAWNNEVKQGLSSSIFTKDLGRIFRWLGPKGSDCGIV
NVNISDAWKQYMRRSTCTINYQGIKFQ
Ligand information
Ligand ID3W9
InChIInChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
InChIKeyMNFZZNNFORDXSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC)c1ccc(C=O)cc1
ACDLabs 12.01O=Cc1ccc(N(CC)CC)cc1
OpenEye OEToolkits 1.9.2CCN(CC)c1ccc(cc1)C=O
FormulaC11 H15 N O
Name4-(diethylamino)benzaldehyde
ChEMBLCHEMBL3416563
DrugBank
ZINCZINC000000157147
PDB chain4x0u Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x0u Diethylaminobenzaldehyde Is a Covalent, Irreversible Inactivator of ALDH7A1.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F168 V172 C302
Binding residue
(residue number reindexed from 1)		F166 V170 C299
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,Ki=0.04uM
Enzymatic activity
Catalytic site (original residue number in PDB) N167 K190 E268 C302 E399
Catalytic site (residue number reindexed from 1) N165 K188 E266 C299 E396
Enzyme Commision number 1.2.1.3: aldehyde dehydrogenase (NAD(+)).
1.2.1.31: L-aminoadipate-semialdehyde dehydrogenase.
1.2.1.8: betaine-aldehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0004029 aldehyde dehydrogenase (NAD+) activity
GO:0004043 L-aminoadipate-semialdehyde dehydrogenase activity
GO:0005515 protein 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:0042802 identical protein binding
Biological Process
GO:0006081 cellular aldehyde metabolic process
GO:0007605 sensory perception of sound
GO:0019285 glycine betaine biosynthetic process from choline
GO:0042426 choline catabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
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:4x0u, PDBe:4x0u, PDBj:4x0u
PDBsum4x0u
PubMed25554827
UniProtP49419|AL7A1_HUMAN Alpha-aminoadipic semialdehyde dehydrogenase (Gene Name=ALDH7A1)

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