Structure of PDB 7sqn Chain A Binding Site BS02

Receptor Information
>7sqn Chain A (length=503) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRN
QKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRD
KISNGNLFVNAATWGLLFASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGE
QFVTGETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQA
IHAIGKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLT
LLARQYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQ
KRCPLVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYT
RKVYTDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQ
YEFQCLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRL
LENGANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPL
PRD
Ligand information
Ligand IDA8G
InChIInChI=1S/C4H6O3/c5-4(6)3-1-2-7-3/h3H,1-2H2,(H,5,6)/t3-/m0/s1
InChIKeyZKCXAZCRQJSFTQ-VKHMYHEASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H]1CCO1
ACDLabs 12.01O=C(O)C1CCO1
OpenEye OEToolkits 2.0.7C1CO[C@@H]1C(=O)O
CACTVS 3.385OC(=O)[CH]1CCO1
OpenEye OEToolkits 2.0.7C1COC1C(=O)O
FormulaC4 H6 O3
Name(2S)-oxetane-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000016083111
PDB chain7sqn Chain A Residue 2004 [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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PDB7sqn Structure-affinity relationships of reversible proline analog inhibitors targeting proline dehydrogenase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		K329 Y540 R555 R556
Binding residue
(residue number reindexed from 1)		K222 Y433 R448 R449
Annotation score1
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:7sqn, PDBe:7sqn, PDBj:7sqn
PDBsum7sqn
PubMed35018940
UniProtP09546|PUTA_ECOLI Bifunctional protein PutA (Gene Name=putA)

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