Structure of PDB 8td0 Chain B Binding Site BS01

Receptor Information
>8td0 Chain B (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 IDZS5
InChIInChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1
InChIKeyMYHDKADJYJOFCW-GXFFZTMASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CS[C]2(CCC(=O)N12)c3ccccc3
CACTVS 3.385OC(=O)[C@@H]1CS[C@]2(CCC(=O)N12)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C23CCC(=O)N2C(CS3)C(=O)O
ACDLabs 12.01O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@]23CCC(=O)N2[C@@H](CS3)C(=O)O
FormulaC13 H13 N O3 S
Name(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8td0 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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PDB8td0 Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V231 S233 T238
Binding residue
(residue number reindexed from 1)		V237 S239 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:8td0, PDBe:8td0, PDBj:8td0
PDBsum8td0
PubMed38411104
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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