Structure of PDB 8td3 Chain B Binding Site BS01

Receptor Information
>8td3 Chain B (length=280) 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
SGGFRSLLINAVEASCIRTRELQSMADQEQ
Ligand information
Ligand IDGJM
InChIInChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)/t5-/m0/s1
InChIKeyMQAYFGXOFCEZRW-YFKPBYRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CCCCO1
OpenEye OEToolkits 2.0.7C1CCOC(C1)C(=O)O
OpenEye OEToolkits 2.0.7C1CCO[C@@H](C1)C(=O)O
ACDLabs 12.01O=C(O)C1CCCCO1
CACTVS 3.385OC(=O)[C@@H]1CCCCO1
FormulaC6 H10 O3
Name(2S)-oxane-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8td3 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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PDB8td3 Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.67 Å
Binding residue
(original residue number in PDB)		A97 G175
Binding residue
(residue number reindexed from 1)		A101 G179
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:8td3, PDBe:8td3, PDBj:8td3
PDBsum8td3
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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