Structure of PDB 6xp2 Chain A Binding Site BS01

Receptor Information
>6xp2 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSVGFIGQLAFALAKGFTAAGVLAAHKIMASLATVSALRKMGVKLTPHNK
ETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKK
LSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVG
FCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGA
QALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINA
VEASCIRTRELQSMADQ
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 A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6xp2 In crystallo screening for proline analog inhibitors of the proline cycle enzyme PYCR1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V231 S233 A237 T238
Binding residue
(residue number reindexed from 1)		V224 S226 A230 T231
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]