Structure of PDB 5u94 Chain A Binding Site BS02

Receptor Information
>5u94 Chain A (length=263) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPSHLSDRYELGEILGFGGMSEVHLARDLRLHRDVAVKVLRADLARDPSF
YLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRD
IVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAV
KVMDFGIARAIIGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPP
FTGDSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQT
AAEMRADLVRVHN
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 chain5u94 Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u94 In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors which Act with beta-Lactams To Inhibit Mycobacterial Growth.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N143 D156
Binding residue
(residue number reindexed from 1)		N141 D154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 N143 D156 T179
Catalytic site (residue number reindexed from 1) D136 K138 N141 D154 T164
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5u94, PDBe:5u94, PDBj:5u94
PDBsum5u94
PubMed30285456
UniProtP9WI81|PKNB_MYCTU Serine/threonine-protein kinase PknB (Gene Name=pknB)

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