Structure of PDB 1tiw Chain A Binding Site BS02

Receptor Information
>1tiw Chain A (length=459) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLR
NQKNASGRAGMGVALMCLAEALLRIPDKATRDALIRDSGEPLIRKGVDMA
MRLMGEQFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYM
VSYQQAIHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYP
RLKSLTLLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGF
VIQAYQKRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLE
GYPVYTRKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQ
NYYPGQYEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLA
YLVRRLLENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLP
HPKIPLPRD
Ligand information
Ligand IDTFB
InChIInChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
InChIKeyUJJLJRQIPMGXEZ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(OC1)C(=O)O
ACDLabs 10.04O=C(O)C1OCCC1
OpenEye OEToolkits 1.5.0C1C[C@H](OC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCO1
CACTVS 3.341OC(=O)[CH]1CCCO1
FormulaC5 H8 O3
NameTETRAHYDROFURAN-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000002164321
PDB chain1tiw Chain A Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tiw Structures of the Escherichia coli PutA proline dehydrogenase domain in complex with competitive inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K329 D370 Y540 R555 R556
Binding residue
(residue number reindexed from 1)		K178 D219 Y389 R404 R405
Annotation score2
Binding affinityMOAD: Ki=0.2mM
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:1tiw, PDBe:1tiw, PDBj:1tiw
PDBsum1tiw
PubMed15449943
UniProtP09546|PUTA_ECOLI Bifunctional protein PutA (Gene Name=putA)

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