Structure of PDB 8tdb Chain E Binding Site BS02

Receptor Information
>8tdb Chain E (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRK
MGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAA
GVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGR
LMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGL
PRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLES
GGFRSLLINAVEASCIRTRELQSMADQE
Ligand information
Ligand IDGHO
InChIInChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)/t2-/m1/s1
InChIKeyWLXGQMVCYPUOLM-UWTATZPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](O)S(=O)(=O)O
CACTVS 3.385C[C@H](O)[S](O)(=O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		CC(O)S(=O)(=O)O
CACTVS 3.385C[CH](O)[S](O)(=O)=O
FormulaC2 H6 O4 S
Name(1R)-1-hydroxyethane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8tdb Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tdb Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V231 S233 A237 T238
Binding residue
(residue number reindexed from 1)		V234 S236 A240 T241
Annotation score1
Gene Ontology
Molecular Function
GO:0004735 pyrroline-5-carboxylate reductase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Biological Process
GO:0006561 proline biosynthetic process
GO:0034599 cellular response to oxidative stress
GO:0051881 regulation of mitochondrial membrane potential
GO:0055129 L-proline biosynthetic process
GO:1903377 negative regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tdb, PDBe:8tdb, PDBj:8tdb
PDBsum8tdb
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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