Structure of PDB 3pl1 Chain A Binding Site BS01

Receptor Information

>3pl1 Chain A (length=185) Species: 83332 (Mycobacterium tuberculosis H37Rv)

MRALIIVDVQNDFCEGGSLAVTGGAALARAISDYLAEAADYHHVVATKDF
HIDPGDHFSGTPDYSSSWPPHCVSGTPGADFHPSLDTSAIEAVFYKGAYT
GAYSGFEGVDENGTPLLNWLRQRGVDEVDVVGIATDHCVRQTAEDAVRNG
LATRVLVDLTAGVSADTTVAALEEMRTASVELVCS

Ligand information

• Ligand ID: FE2
• InChI: InChI=1S/Fe/q+2
• InChIKey: CWYNVVGOOAEACU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Fe+2]
  CACTVS 3.341: [Fe++]
• Formula: Fe
• Name: FE (II) ION
• DrugBank: DB14510
• PDB chain: 3pl1 Chain A Residue 188

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pl1 Crystal Structure of the Pyrazinamidase of Mycobacterium tuberculosis: Insights into Natural and Acquired Resistance to Pyrazinamide.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D49 H51 H57 H71
• Binding residue (residue number reindexed from 1): D49 H51 H57 H71
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D8 D49 H51 S59 H71 K96 A134 C138
• Catalytic site (residue number reindexed from 1): D8 D49 H51 S59 H71 K96 A134 C138
• Enzyme Commision number: 3.5.1.-
  3.5.1.19: nicotinamidase.

Gene Ontology

Molecular Function

• GO:0008198 ferrous iron binding
• GO:0008936 nicotinamidase activity
• GO:0016787 hydrolase activity
• GO:0030145 manganese ion binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006769 nicotinamide metabolic process
• GO:0006805 xenobiotic metabolic process
• GO:0019363 pyridine nucleotide biosynthetic process
• GO:0046677 response to antibiotic

External links

• PDB: RCSB:3pl1, PDBe:3pl1, PDBj:3pl1
• PDBsum: 3pl1
• PubMed: 21283666
• UniProt: I6XD65|PNCA_MYCTU Nicotinamidase/pyrazinamidase (Gene Name=pncA)