Structure of PDB 3rem Chain A Binding Site BS01

Receptor Information
>3rem Chain A (length=97) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTPEDCTGLADIREAIDRIDLDIVQALGRRMDYVKAASRFKASEAAIPAP
ERVAAMLPERARWAEENGLDAPFVEGLFAQIIHWYIAEQIKYWRQTR
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain3rem Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rem pH Dependence of Catalysis by Pseudomonas aeruginosa Isochorismate-Pyruvate Lyase: Implications for Transition State Stabilization and the Role of Lysine 42.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A38 K42
Binding residue
(residue number reindexed from 1)		A37 K41
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.99.21: isochorismate lyase.
5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0004106 chorismate mutase activity
GO:0016829 lyase activity
GO:0016835 carbon-oxygen lyase activity
GO:0016853 isomerase activity
GO:0043904 isochorismate pyruvate lyase activity
Biological Process
GO:0009697 salicylic acid biosynthetic process
GO:0019752 carboxylic acid metabolic process
GO:0042864 pyochelin biosynthetic process
GO:0046417 chorismate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3rem, PDBe:3rem, PDBj:3rem
PDBsum3rem
PubMed21751784
UniProtQ51507|PCHB_PSEAE Isochorismate pyruvate lyase (Gene Name=pchB)

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