Structure of PDB 8tcx Chain A Binding Site BS02

Receptor Information
>8tcx Chain A (length=280) 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
VLESGGFRSLLINAVEASCIRTRELQSMAD
Ligand information
Ligand IDZR9
InChIInChI=1S/C9H6N2O4/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
InChIKeyFDJXVHKCNJIHTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc2NC(=O)NC(=O)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)O)C(=O)NC(=O)N2
ACDLabs 12.01O=C(O)c1ccc2NC(=O)NC(=O)c2c1
FormulaC9 H6 N2 O4
Name2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8tcx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tcx Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		S233 T238
Binding residue
(residue number reindexed from 1)		S240 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:8tcx, PDBe:8tcx, PDBj:8tcx
PDBsum8tcx
PubMed38411104
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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