Structure of PDB 4lh3 Chain A Binding Site BS01

Receptor Information
>4lh3 Chain A (length=533) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVANEPILAFSQGSPERDALQKALKDLKGQTEAIPCVVGDEEVWTSDIQY
QLSPFNHAHKVAKFCYADKALLNRAIDAALAARKEWDLKPMADRAQVFLK
AADMLSGPRRAEVLAKTMVGQGKTVIQAEIDAAAELIDFFRFNAKFAVEL
EGEQPISVPPSTNHTVYRGLEGFVAAISPFNFTAIGGNLAGAPALMGNVV
LWKPSDTAMLASYAVYRILREAGLPPNIIQFVPADGPTFGDTVTSSEHLC
GINFTGSVPTFKHLWRQVAQNLDRFRTFPRLAGECGGKNFHFVHSSADVD
SVVSGTLRSAFEYGGQKCSACSRLYVPKSLWPQIKGRLLEEHSRIKVGDP
AEDFGTFFSAVIDAKAFARIKKWLEHARSSPSLSILAGGQCNESVGYYVE
PCIIESKDPQEPIMKEEIFGPVLTVYVYPDDKYRETLKLVDSTTSYGLTG
AVFAQDKAIVQEATRMLRNAAGNFYINDKSTGSVVGQQPFGGARASGTND
KPGGPHYILRWTSPQVIKETHKPLGDWRYSYMQ
Ligand information
Ligand IDGUA
InChIInChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
InChIKeyJFCQEDHGNNZCLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)O)CC(=O)O
ACDLabs 10.04O=C(O)CCCC(=O)O
CACTVS 3.341OC(=O)CCCC(O)=O
FormulaC5 H8 O4
NameGLUTARIC ACID
ChEMBLCHEMBL1162495
DrugBankDB03553
ZINCZINC000000388706
PDB chain4lh3 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lh3 Structural basis of substrate selectivity of Delta (1)-pyrroline-5-carboxylate dehydrogenase (ALDH4A1): Semialdehyde chain length.
Resolution1.813 Å
Binding residue
(original residue number in PDB)		F212 K347 C348 S349 G512 S513 F520
Binding residue
(residue number reindexed from 1)		F182 K317 C318 S319 G482 S483 F490
Annotation score2
Binding affinityMOAD: Ki=30mM
PDBbind-CN: -logKd/Ki=1.52,Ki=30mM
Enzymatic activity
Catalytic site (original residue number in PDB) N211 K233 E314 C348 E447 P532
Catalytic site (residue number reindexed from 1) N181 K203 E284 C318 E417 P502
Enzyme Commision number 1.2.1.88: L-glutamate gamma-semialdehyde dehydrogenase.
Gene Ontology
Molecular Function
GO:0003842 1-pyrroline-5-carboxylate dehydrogenase activity
GO:0004029 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:0006560 proline metabolic process
GO:0010133 proline catabolic process to glutamate
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:4lh3, PDBe:4lh3, PDBj:4lh3
PDBsum4lh3
PubMed23928095
UniProtQ8CHT0|AL4A1_MOUSE Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial (Gene Name=Aldh4a1)

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