Structure of PDB 8tcu Chain D Binding Site BS01

Receptor Information
>8tcu Chain D (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALR
KMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCA
AGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDG
RLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMG
LPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLE
SGGFRSLLINAVEASCIRTRELQSM
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 C 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)		V70 A96 A97 M121 S176
Binding residue
(residue number reindexed from 1)		V74 A100 A101 M125 S180
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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