Structure of PDB 8td1 Chain D Binding Site BS01

Receptor Information
>8td1 Chain D (length=279) 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
LESGGFRSLLINAVEASCIRTRELQSMAD
Ligand information
Ligand IDZRZ
InChIInChI=1S/C16H19NO4/c18-14(12-4-3-5-13(10-12)15(19)20)17-8-9-21-16(11-17)6-1-2-7-16/h3-5,10H,1-2,6-9,11H2,(H,19,20)
InChIKeyWRSNGBAODXMMQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)C(=O)N2CCOC3(CCCC3)C2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)C(=O)N2CCOC3(C2)CCCC3
ACDLabs 12.01O=C(O)c1cccc(c1)C(=O)N1CC2(CCCC2)OCC1
FormulaC16 H19 N O4
Name3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8td1 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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PDB8td1 Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		P72 A96 A97 M121
Binding residue
(residue number reindexed from 1)		P78 A102 A103 M127
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:8td1, PDBe:8td1, PDBj:8td1
PDBsum8td1
PubMed38411104
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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