Structure of PDB 8td4 Chain C Binding Site BS03

Receptor Information
>8td4 Chain C (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 IDUJD
InChIInChI=1S/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6)
InChIKeyDSOVOUOPKYLGID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1SCCS1
OpenEye OEToolkits 2.0.7C1CSC(S1)C(=O)O
ACDLabs 12.01C(C1SCCS1)(O)=O
FormulaC4 H6 O2 S2
Name1,3-dithiolane-2-carboxylic acid
ChEMBLCHEMBL1982694
DrugBank
ZINCZINC000001684251
PDB chain8td4 Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8td4 Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.76 Å
Binding residue
(original residue number in PDB)		G175 S176
Binding residue
(residue number reindexed from 1)		G178 S179
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8td4, PDBe:8td4, PDBj:8td4
PDBsum8td4
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

[Back to BioLiP]