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BioLiP

Structure of PDB 1w62 Chain A Binding Site BS01

Receptor Information
>1w62 Chain A (length=362) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HQQKREIMRFKKSFTCIDMHTEGEAARIVTSGLPHIPGSNMAEKKAYLQE
NMDYLRRGIMLEPRGHDDMFGAFLFDPIEEGADLGIVFMDTGGYLNMCGH
NSIAAVTAAVETGIVSVPAKATNVPVVLDTPAGLVRGTAHLQSGTESEVS
NASIINVPSFLYQQDVVVVLPKPYGEVRVDIAFGGNFFAIVPAEQLGIDI
SVQNLSRLQEAGELLRTEINRSVKVQHPQLPHINTVDCVEIYGPPTNPEA
NYKNVVIFGNRQADRSPCGTGTSAKMATLYAKGQLRIGETFVYESILGSL
FQGRVLGEERIPGVKVPVTKDAEEGMLVVTAEITGKAFIMGFNTMLFDPT
DPFKNGFTLKQY
Ligand information
Ligand IDPYC
InChIInChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1
InChIKeyWRHZVMBBRYBTKZ-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341[O-]C(=O)c1[nH]ccc1
ACDLabs 10.04[O-]C(=O)c1cccn1
OpenEye OEToolkits 1.5.0c1cc([nH]c1)C(=O)[O-]
FormulaC5 H4 N O2
NamePYRROLE-2-CARBOXYLATE
ChEMBL
DrugBank
ZINC
PDB chain1w62 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1w62 Crystal structure, catalytic mechanism, and mitogenic properties of Trypanosoma cruzi proline racemase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L127 C130 G131 H132 F290 D296 C300 G301 T302
Binding residue
(residue number reindexed from 1)		L95 C98 G99 H100 F258 D264 C268 G269 T270
Annotation score1
Binding affinityMOAD: Ka=4600000M^-1
Enzymatic activity
Enzyme Commision number 5.1.1.4: proline racemase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0018112 proline racemase activity
GO:0047580 4-hydroxyproline epimerase activity
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1w62, PDBe:1w62, PDBj:1w62
PDBsum1w62
PubMed16446443
UniProtQ4DA80|PRCMA_TRYCC Proline racemase A (Gene Name=PA45-A)

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