Structure of PDB 8td7 Chain A Binding Site BS01

Receptor Information
>8td7 Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVS
ALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVV
SCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQV
EDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGV
KMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALH
VLESGGFRSLLINAVEASCIRTRELQSMADQE
Ligand information
Ligand IDLHV
InChIInChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKeyNGEWQZIDQIYUNV-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[C@H](O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)O)O
CACTVS 3.370CC(C)[CH](O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)O)O
ACDLabs 12.01O=C(O)C(O)C(C)C
FormulaC5 H10 O3
Name(2S)-2-hydroxy-3-methylbutanoic acid
ChEMBLCHEMBL1162480
DrugBank
ZINCZINC000000389853
PDB chain8td7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8td7 Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.61 Å
Binding residue
(original residue number in PDB)		S233 T238
Binding residue
(residue number reindexed from 1)		S240 T245
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:8td7, PDBe:8td7, PDBj:8td7
PDBsum8td7
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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