Structure of PDB 8td8 Chain A Binding Site BS01

Receptor Information
>8td8 Chain A (length=276) 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
FRSLLINAVEASCIRTRELQSMADQE
Ligand information
Ligand IDG8I
InChIInChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
InChIKeyFWVNWTNCNWRCOU-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)O)O
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)O)O
ACDLabs 12.01O=C(O)C(O)C(C)(C)C
CACTVS 3.385CC(C)(C)[CH](O)C(O)=O
CACTVS 3.385CC(C)(C)[C@H](O)C(O)=O
FormulaC6 H12 O3
Name(2S)-2-hydroxy-3,3-dimethylbutanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8td8 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8td8 Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.71 Å
Binding residue
(original residue number in PDB)		V231 S233 T238
Binding residue
(residue number reindexed from 1)		V232 S234 T239
Annotation score1
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:8td8, PDBe:8td8, PDBj:8td8
PDBsum8td8
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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