Structure of PDB 8tcy Chain C Binding Site BS01

Receptor Information
>8tcy Chain C (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMG
VKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGV
TISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLM
EQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPR
RLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGG
FRSLLINAVEASCIRTRELQSMADQ
Ligand information
Ligand IDZRE
InChIInChI=1S/C10H8FNO3/c11-7-4-8-5(1-2-9(13)12-8)3-6(7)10(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChIKeySAJMBBKTNYDWGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc2CCC(=O)Nc2cc1F
ACDLabs 12.01O=C(O)c1cc2CCC(=O)Nc2cc1F
OpenEye OEToolkits 2.0.7c1c2c(cc(c1C(=O)O)F)NC(=O)CC2
FormulaC10 H8 F N O3
Name7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8tcy 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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PDB8tcy Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A237 T238
Binding residue
(residue number reindexed from 1)		A238 T239
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:8tcy, PDBe:8tcy, PDBj:8tcy
PDBsum8tcy
PubMed38411104
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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