Structure of PDB 6xp2 Chain E Binding Site BS01

Receptor Information
>6xp2 Chain E (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 IDPRS
InChIInChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
InChIKeyDZLNHFMRPBPULJ-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H](NCS1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CSCN1
CACTVS 3.341OC(=O)[CH]1CSCN1
ACDLabs 10.04O=C(O)C1NCSC1
OpenEye OEToolkits 1.5.0C1C(NCS1)C(=O)O
FormulaC4 H7 N O2 S
NameTHIOPROLINE
ChEMBLCHEMBL1235440
DrugBankDB02846
ZINCZINC000000967473
PDB chain6xp2 Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xp2 In crystallo screening for proline analog inhibitors of the proline cycle enzyme PYCR1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S233 T238
Binding residue
(residue number reindexed from 1)		S234 T239
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:6xp2, PDBe:6xp2, PDBj:6xp2
PDBsum6xp2
PubMed33109600
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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