Structure of PDB 1tj2 Chain A Binding Site BS01

Receptor Information
>1tj2 Chain A (length=450) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRN
QKNASGRAGMGVALMCLAEALLRIPDKATRDALIRKGVDMAMRLMGEQFV
TGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHA
IGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLA
RQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRC
PLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKV
YTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEF
QCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLEN
GANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRD
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain1tj2 Chain A Residue 2002 [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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PDB1tj2 Structures of the Escherichia coli PutA proline dehydrogenase domain in complex with competitive inhibitors
Resolution2.05 Å
Binding residue
(original residue number in PDB)		K329 Y552 R555 R556
Binding residue
(residue number reindexed from 1)		K169 Y392 R395 R396
Annotation score1
Binding affinityMOAD: Ki=30mM
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:1tj2, PDBe:1tj2, PDBj:1tj2
PDBsum1tj2
PubMed15449943
UniProtP09546|PUTA_ECOLI Bifunctional protein PutA (Gene Name=putA)

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