Structure of PDB 8td9 Chain A Binding Site BS02

Receptor Information
>8td9 Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALR
KMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCA
AGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDG
RLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMG
LPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLE
SGGFRSLLINAVEASCIRTRELQSMADQE
Ligand information
Ligand IDYCP
InChIInChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
InChIKeyHXEACLLIILLPRG-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.352OC(=O)[C@@H]1CCCCN1
OpenEye OEToolkits 1.7.0C1CCNC(C1)C(=O)O
OpenEye OEToolkits 1.7.0C1CCN[C@@H](C1)C(=O)O
CACTVS 3.352OC(=O)[CH]1CCCCN1
FormulaC6 H11 N O2
Name(2S)-piperidine-2-carboxylic acid
ChEMBLCHEMBL322883
DrugBank
ZINCZINC000000157015
PDB chain8td9 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8td9 Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.75 Å
Binding residue
(original residue number in PDB)		V231 S233 T238
Binding residue
(residue number reindexed from 1)		V235 S237 T242
Annotation score4
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:8td9, PDBe:8td9, PDBj:8td9
PDBsum8td9
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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