Structure of PDB 6xoz Chain A Binding Site BS01

Receptor Information
>6xoz Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTENLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLAT
VSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHI
VVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHA
QVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADG
GVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHA
LHVLESGGFRSLLINAVEASCIRTRELQS
Ligand information
Ligand IDTFB
InChIInChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyUJJLJRQIPMGXEZ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(OC1)C(=O)O
ACDLabs 10.04O=C(O)C1OCCC1
OpenEye OEToolkits 1.5.0C1C[C@H](OC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCO1
CACTVS 3.341OC(=O)[CH]1CCCO1
FormulaC5 H8 O3
NameTETRAHYDROFURAN-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000002164321
PDB chain6xoz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xoz In crystallo screening for proline analog inhibitors of the proline cycle enzyme PYCR1.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S233 G236 A237 T238
Binding residue
(residue number reindexed from 1)		S242 G245 A246 T247
Annotation score2
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:6xoz, PDBe:6xoz, PDBj:6xoz
PDBsum6xoz
PubMed33109600
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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