Structure of PDB 8tcu Chain A Binding Site BS01

Receptor Information
>8tcu 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]
ENLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVS
ALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVV
SCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQV
EDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGV
KMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALH
VLESGGFRSLLINAVEASCIRTRELQSMA
Ligand information
Ligand IDZR3
InChIInChI=1S/C10H9ClN2O3/c11-8-2-1-6(5-7(8)9(14)15)13-4-3-12-10(13)16/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
InChIKeyRYLWJXSPVCHJTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1cc(ccc1Cl)N1CCNC1=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CCNC2=O)C(=O)O)Cl
CACTVS 3.385OC(=O)c1cc(ccc1Cl)N2CCNC2=O
FormulaC10 H9 Cl N2 O3
Name2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8tcu 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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PDB8tcu Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G236 A237 T238
Binding residue
(residue number reindexed from 1)		G243 A244 T245
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.2: pyrroline-5-carboxylate reductase.
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:8tcu, PDBe:8tcu, PDBj:8tcu
PDBsum8tcu
PubMed38411104
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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