Structure of PDB 4zul Chain E Binding Site BS01

Receptor Information
>4zul Chain E (length=508) 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
QVGLMVQERFGRSLLELGGNNAIIAFEDADLSLVVPSALFAAVGTAGQRC
TTARRLFIHESIHDEVVNRLKKAYAQIRVGNPWDPNVLYGPLHTKQAVSM
FLGAVEEAKKEGGTVVYGGKVMDRPGNYVEPTIVTGLGHDASIAHTETFA
PILYVFKFKNEEEVFAWNNEVKQGLSSSIFTKDLGRIFRWLGPKGSDCGI
VNVNIPTSGAEIGGAFGGEKHTGGGRESGSDAWKQYMRRSTCTINYSKDL
PLAQGIKF
Ligand information
Ligand IDUN1
InChIInChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKeyOYIFNHCXNCRBQI-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(C(=O)O)N)CC(=O)O
CACTVS 3.341N[C@@H](CCCC(O)=O)C(O)=O
CACTVS 3.341N[CH](CCCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)CCCC(N)C(=O)O
OpenEye OEToolkits 1.5.0C(C[C@@H](C(=O)O)N)CC(=O)O
FormulaC6 H11 N O4
Name2-AMINOHEXANEDIOIC ACID
ChEMBLCHEMBL88804
DrugBank
ZINCZINC000001532798
PDB chain4zul Chain E Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4zul Structural Basis of Substrate Recognition by Aldehyde Dehydrogenase 7A1.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		E121 F168 W175 R301 C302 T303 G461 A462 F468
Binding residue
(residue number reindexed from 1)		E119 F166 W173 R299 C300 T301 G459 A460 F466
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N167 K190 E268 C302 E399 E479
Catalytic site (residue number reindexed from 1) N165 K188 E266 C300 E397 E477
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:4zul, PDBe:4zul, PDBj:4zul
PDBsum4zul
PubMed26260980
UniProtP49419|AL7A1_HUMAN Alpha-aminoadipic semialdehyde dehydrogenase (Gene Name=ALDH7A1)

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