Structure of PDB 6cj3 Chain A Binding Site BS03

Receptor Information
>6cj3 Chain A (length=239) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLRAAGPGWLFCPADRPERFAKAAAAADVVILDLEDGVAEAQKPAARNAL
RDTPLDPERTVVRINAGGTADQARDLEALAGTAYTTVMLPKAESAAQVIE
LAPRDVIALVETARGAVCAAEIAAADPTVGMMWGAEDLIATLGGSSSRRA
DGAYRDVARHVRSTILLAASAFGRLALDAVHLDILDVEGLQEEARDAAAV
GFDVTVCIHPSQIPVVRKAYRPSQMVDSPVLTHAETMLR
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 chain6cj3 Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6cj3 An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		R149 H182 D184
Binding residue
(residue number reindexed from 1)		R148 H181 D183
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.-.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006107 oxaloacetate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6cj3, PDBe:6cj3, PDBj:6cj3
PDBsum6cj3
PubMed31320588
UniProtP9WPE1|CITEL_MYCTU Citrate lyase subunit beta-like protein (Gene Name=citE)

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