Structure of PDB 6aq4 Chain C Binding Site BS03

Receptor Information
>6aq4 Chain C (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLRAAGPGWLFCPADRPERFAKAAAAADVVILDLEDGVAEAQKPAARNA
LRDTPLDPERTVVRINAGGTADQARDLEALAGTAYTTVMLPKAESAAQVI
ELAPRDVIALVETARGAVCAAEIAAADPTVGMMWGAEDLIATLGGSSSRR
ADGAYRDVARHVRSTILLAASAFGRLALDAVHLDILDVEGLQEEARDAAA
VGFDVTVCIHPSQIPVVRKAYRPSHEKLAWARRVLAASRSERGAFAFEGQ
MVDSPVLTHAETMLRRA
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 chain6aq4 Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aq4 An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Resolution1.825 Å
Binding residue
(original residue number in PDB)		E120 G143 E145 D146
Binding residue
(residue number reindexed from 1)		E112 G135 E137 D138
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:6aq4, PDBe:6aq4, PDBj:6aq4
PDBsum6aq4
PubMed31320588
UniProtP9WPE1|CITEL_MYCTU Citrate lyase subunit beta-like protein (Gene Name=citE)

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