Structure of PDB 3e2s Chain A Binding Site BS01

Receptor Information
>3e2s Chain A (length=468) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRN
QKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALGEP
LIRKGVDMAMRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAAL
TAADAQAYMVSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQY
DRVMEELYPRLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPE
LAGWNGIGFVIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEI
KRAQMDGLEGYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTL
AAIYQLAGQNYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRISAP
VGTHETLLAYLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLA
QQEGQTGLPHPKIPLPRD
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain3e2s Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e2s A conserved active site tyrosine residue of proline dehydrogenase helps enforce the preference for proline over hydroxyproline as the substrate.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K329 L513 Y552 R555 R556
Binding residue
(residue number reindexed from 1)		K187 L371 Y410 R413 R414
Annotation score5
Enzymatic activity
Enzyme Commision number 1.2.1.88: L-glutamate gamma-semialdehyde dehydrogenase.
1.5.5.2: proline dehydrogenase.
Gene Ontology
Molecular Function
GO:0003842 1-pyrroline-5-carboxylate dehydrogenase activity
GO:0004657 proline dehydrogenase activity
Biological Process
GO:0006562 proline catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3e2s, PDBe:3e2s, PDBj:3e2s
PDBsum3e2s
PubMed19140736
UniProtP09546|PUTA_ECOLI Bifunctional protein PutA (Gene Name=putA)

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