Structure of PDB 6xp3 Chain D Binding Site BS01

Receptor Information
>6xp3 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 IDIQ0
InChIInChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)
InChIKeyJBDSSBMEKXHSJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C1CCCC1
OpenEye OEToolkits 1.7.0C1CCC(C1)C(=O)O
ACDLabs 12.01O=C(O)C1CCCC1
FormulaC6 H10 O2
Namecyclopentanecarboxylic acid
ChEMBLCHEMBL1902018
DrugBank
ZINCZINC000000388464
PDB chain6xp3 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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PDB6xp3 In crystallo screening for proline analog inhibitors of the proline cycle enzyme PYCR1.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		T171 G175
Binding residue
(residue number reindexed from 1)		T177 G181
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:6xp3, PDBe:6xp3, PDBj:6xp3
PDBsum6xp3
PubMed33109600
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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