Structure of PDB 8tcx Chain D Binding Site BS01

Receptor Information
>8tcx Chain D (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 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 D 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)		L11 C95 A97 M121 T122
Binding residue
(residue number reindexed from 1)		L17 C101 A103 M127 T128
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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