Structure of PDB 6as5 Chain B Binding Site BS03

Receptor Information
>6as5 Chain B (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRAAGPGWLFCPADRPERFAKAAAAADVVILDLEDGVAEAQKPAARNALR
DTPLDPERTVVRINAGGTADQARDLEALAGTAYTTVMLPKAESAAQVIEL
APRDVIALVETARGAVCAAEIAAADPTVGMMWGAEDLIATLGGSSSRRAD
GAYRDVARHVRSTILLAASAFGRLALDAVHLDILDVEGLQEEARDAAAVG
FDVTVCIHPSQIPVVRKAYRPSHEKLAWARRVLAASRSERGAFAFEGQMV
DSPVLTHAETMLRRAGE
Ligand information
Ligand IDAAE
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CC(=O)O
ACDLabs 10.04O=C(C)CC(=O)O
CACTVS 3.341CC(=O)CC(O)=O
FormulaC4 H6 O3
NameACETOACETIC ACID
ChEMBLCHEMBL1230762
DrugBankDB01762
ZINCZINC000000895089
PDB chain6as5 Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6as5 An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Resolution2.035 Å
Binding residue
(original residue number in PDB)		R72 L118 E120 G143 E145 D146
Binding residue
(residue number reindexed from 1)		R62 L108 E110 G133 E135 D136
Annotation score1
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:6as5, PDBe:6as5, PDBj:6as5
PDBsum6as5
PubMed31320588
UniProtP9WPE1|CITEL_MYCTU Citrate lyase subunit beta-like protein (Gene Name=citE)

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