Structure of PDB 6ito Chain A Binding Site BS01

Receptor Information
>6ito Chain A (length=471) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRRGKIVCTLGPATQRDDLVRALVEAGMDVARMNFSHGDYDDHKVAYERV
RVASDATGRAVGVLADLQGPKIRLGRFASGATHWAEGETVRITVGACEGS
HDRVSTTYKRLAQDAVAGDRVLVDDGKVALVVDAVEGDDVVCTVVEGGPV
SDNKGISLPGMNVTAPALSEKDIEDLTFALNLGVDMVALSFVRSPADVEL
VHEVMDRIGRRVPVIAKLEKPEAIDNLEAIVLAFDAVMVARGDLGVELPL
EEVPLVQKRAIQMARENAKPVIVATQMLDSMIENSRPTRAEASDVANAVL
DGADALMLSGETSVGKYPLAAVRTMSRIICAVEENSTAAPPLTHIPRTKR
GVISYAARDIGERLDAKALVAFTQSGDTVRRLARLHTPLPLLAFTAWPEV
RSQLAMTWGTETFIVPKMQSTDGMIRQVDKSLLELARYKRGDLVVIVAGA
PPGTVGSTNLIHVHRIGEDDV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain6ito Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ito Pyruvate Kinase Regulates the Pentose-Phosphate Pathway in Response to Hypoxia in Mycobacterium tuberculosis.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		E220 D244
Binding residue
(residue number reindexed from 1)		E219 D243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R33 R74 K218 T276
Catalytic site (residue number reindexed from 1) R32 R73 K217 T275
Enzyme Commision number 2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004743 pyruvate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ito, PDBe:6ito, PDBj:6ito
PDBsum6ito
PubMed31381898
UniProtP9WKE5|KPYK_MYCTU Pyruvate kinase (Gene Name=pyk)

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