Structure of PDB 6o4d Chain D Binding Site BS01

Receptor Information
>6o4d Chain D (length=509) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLLINQPQYAWLKELGLREENEGVYNGSWGGRGEVITTYCPANNEPIARV
RQASVADYEETVKKAREAWKIWADIPAPKRGEIVRQIGDALREKIQVLGS
LVSLEMGKILVEGVGEVQEYVDICDYAVGLSRMIGGPILPSERSGHALIE
QWNPVGLVGIITAFNFPVAVYGANNAIAMICGNVCLWKGAPTTSLISVAV
TKIIAKVLEDNKLPGAICSLTCGGADIGTAMAKDERVNLLSFTGSTQVGK
QVGLMVQERFGRSLLELGGNNAIIAFEDADLSLVVPSALFAAVGTAGQRC
TTARRLFIHESIHDEVVNRLKKAYAQIRVGNPWDPNVLYGPLHTKQAVSM
FLGAVEEAKKEGGTVVYGGKVMDRPGNYVEPTIVTGLGHDASIAHTETFA
PILYVFKFKNEEEVFAWNNEVKQGLSSSIFTKDLGRIFRWLGPKGSDCGI
VNVNIPTSGAEIGGAFGGEKHTGGGRESGSDAWKQYMRRSTCTINYSKDL
PLAQGIKFQ
Ligand information
Ligand ID6PC
InChIInChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
InChIKeySIOXPEMLGUPBBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)C(=O)O
ACDLabs 10.04O=C(O)c1ncccc1
CACTVS 3.341OC(=O)c1ccccn1
FormulaC6 H5 N O2
NamePYRIDINE-2-CARBOXYLIC ACID;
PICOLINIC ACID
ChEMBLCHEMBL72628
DrugBankDB05483
ZINCZINC000000039905
PDB chain6o4d Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o4d Structural and biochemical consequences of pyridoxine-dependent epilepsy mutations that target the aldehyde binding site of aldehyde dehydrogenase ALDH7A1.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		E121 F168 T303 G461 A462 F468
Binding residue
(residue number reindexed from 1)		E119 F166 T301 G459 A460 F466
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N167 E268 C302 E479
Catalytic site (residue number reindexed from 1) N165 E266 C300 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:6o4d, PDBe:6o4d, PDBj:6o4d
PDBsum6o4d
PubMed31302938
UniProtP49419|AL7A1_HUMAN Alpha-aminoadipic semialdehyde dehydrogenase (Gene Name=ALDH7A1)

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