Structure of PDB 8tcz Chain B Binding Site BS01

Receptor Information
>8tcz Chain B (length=278) 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
LESGGFRSLLINAVEASCIRTRELQSMA
Ligand information
Ligand IDZRI
InChIInChI=1S/C9H9NO2/c11-9(12)7-5-6(7)8-3-1-2-4-10-8/h1-4,6-7H,5H2,(H,11,12)/t6-,7-/m0/s1
InChIKeyZFZMEVZZAIRAHE-BQBZGAKWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1C[CH]1c2ccccn2
CACTVS 3.385OC(=O)[C@H]1C[C@@H]1c2ccccn2
OpenEye OEToolkits 2.0.7c1ccnc(c1)[C@H]2C[C@@H]2C(=O)O
ACDLabs 12.01O=C(O)C1CC1c1ccccn1
OpenEye OEToolkits 2.0.7c1ccnc(c1)C2CC2C(=O)O
FormulaC9 H9 N O2
Name(1S,2S)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8tcz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tcz Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S233 A237 T238
Binding residue
(residue number reindexed from 1)		S239 A243 T244
Annotation score1
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:8tcz, PDBe:8tcz, PDBj:8tcz
PDBsum8tcz
PubMed38411104
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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