Structure of PDB 8vre Chain B Binding Site BS01

Receptor Information
>8vre Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSA
LRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVS
CAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVE
DGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVK
MGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHV
LESGGFRSLLINAVEASCIRTRELQSMA
Ligand information
Ligand IDFPK
InChIInChI=1S/C6H9NO3/c8-4-7-3-1-2-5(7)6(9)10/h4-5H,1-3H2,(H,9,10)/t5-/m0/s1
InChIKeyDHDRGOURKDLAOT-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC(N(C1)C=O)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCN1C=O
CACTVS 3.385OC(=O)[C@@H]1CCCN1C=O
ACDLabs 12.01O=CN1C(C(=O)O)CCC1
OpenEye OEToolkits 1.9.2C1C[C@H](N(C1)C=O)C(=O)O
FormulaC6 H9 N O3
Name1-formyl-L-proline
ChEMBL
DrugBank
ZINCZINC000002033577
PDB chain8vre Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vre Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.83 Å
Binding residue
(original residue number in PDB)		T171 G175
Binding residue
(residue number reindexed from 1)		T177 G181
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:8vre, PDBe:8vre, PDBj:8vre
PDBsum8vre
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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