Structure of PDB 5kdf Chain A Binding Site BS02

Receptor Information

>5kdf Chain A (length=161) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AMQFDVTIEIPKGQRNKYEVDHETGRVRLDRYLYTPMAYPTDYGFIEDTL
GDDGDPLDALVLLPQPVFPGVLVAARPVGMFRMVDEHGGDDKVLCVPAGD
PRWDHVQDIGDVPAFELDAIKHFFVHYKDLEPGKFVKAADWVDRAEAEAE
VQRSVERFKAG

Ligand information

Ligand ID

InChI

InChI=1S/Ca/q+2

InChIKey

BHPQYMZQTOCNFJ-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	[Ca++]
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Ca+2]

Formula

Name

CALCIUM ION

PDB chain

5kdf Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5kdf Discovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
Resolution	2.45 Å
Binding residue (original residue number in PDB)	E18 D29
Binding residue (residue number reindexed from 1)	E19 D30
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.6.1.1: inorganic diphosphatase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004427	inorganic diphosphate phosphatase activity
GO:0016787	hydrolase activity
GO:0046872	metal ion binding

	Biological Process
GO:0006796	phosphate-containing compound metabolic process

	Cellular Component
GO:0005576	extracellular region
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0044228	host cell surface

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Cellular Component

External links

PDB	RCSB:5kdf, PDBe:5kdf, PDBj:5kdf
PDBsum	5kdf
PubMed	27622287
UniProt	P9WI55\|IPYR_MYCTU Inorganic pyrophosphatase (Gene Name=ppa)

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