Structure of PDB 7mwt Chain A Binding Site BS02

Receptor Information
>7mwt Chain A (length=499) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSVSRAAITAAYRRPETEAVSMLLEQARLPQPVAEQAHKLAYQLADKLRN
QKNASGRAGMVQGLLQEFSLSSQEGVALMCLAEALLRIPDKATRDALIRD
KILFVNAATWGLLFASLSRSLNRIIGKSGEPLIRKGVDMAMRLMGEQFVT
GETIAEALANARKLEEKGFRYSYDMLGEAALTAADAQAYMVSYQQAIHAI
GKASNGRGIYEGPGISIKLSALHPRYSRAQYDRVMEELYPRLKSLTLLAR
QYDIGINIDAEESDRLEISLDLLEKLCFEPELAGWNGIGFVIQAYQKRCP
LVIDYLIDLATRSRRRLMIRLVKGAYWDSEIKRAQMDGLEGYPVYTRKVY
TDVSYLACAKKLLAVPNLIYPQFATHNAHTLAAIYQLAGQNYYPGQYEFQ
CLHGMGEPLYEQVTGKVADGKLNRPCRIYAPVGTHETLLAYLVRRLLENG
ANTSFVNRIADTSLPLDELVADPVTAVEKLAQQEGQTGLPHPKIPLPRD
Ligand information
Ligand IDZPS
InChIInChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChIKeyCCQPAEQGAVNNIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1(CCC1)C(O)=O
ACDLabs 12.01O=C(O)C1(CCC1)C(O)=O
OpenEye OEToolkits 2.0.7C1CC(C1)(C(=O)O)C(=O)O
FormulaC6 H8 O4
Namecyclobutane-1,1-dicarboxylic acid
ChEMBLCHEMBL1162546
DrugBank
ZINCZINC000000404340
PDB chain7mwt 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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PDB7mwt Structure-affinity relationships of reversible proline analog inhibitors targeting proline dehydrogenase.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		K329 Y437 Y540 Y552 R555 R556
Binding residue
(residue number reindexed from 1)		K218 Y326 Y429 Y441 R444 R445
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:7mwt, PDBe:7mwt, PDBj:7mwt
PDBsum7mwt
PubMed35018940
UniProtP09546|PUTA_ECOLI Bifunctional protein PutA (Gene Name=putA)

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