Structure of PDB 2pzi Chain B Binding Site BS01

Receptor Information
>2pzi Chain B (length=644) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMLGGGLVEIPRAPDIDPLEALMTNPVVPESKRFCWNCGRPVGRGASE
GWCPYCGSPYSFLPQLNPGDIVAGQYEVKGCIAHGGLGWIYLALDRNVNG
RPVVLKGLVHSGDAEAQAMAMAERQFLAEVVHPSIVQIFNFVEHTDRHGD
PVGYIVMEYVGGQSLKQKLPVAEAIAYLLEILPALSYLHSIGLVYNDLKP
ENIMLTEEQLKLIDLGAVSRINSFGLYGTPGFQAPEIVRTGPTVATDIYT
VGRTLAALTLDLPTRNGRYVDGLPEDDPVLKTYDSYGRLLRRAIDPDPRQ
RFTTAEEMSAQLTGVLREVVAQDTGVPRPGLSTIFSPSRSTFGVDLLVAH
TEKLTANEIVTALSVPLVDPTDVAASVLQATVLSQPVQTLDSLRAARHGA
DFSESVELPLMEVRALLDLGDVAKATRKLDDLAERVGWRWRLVWYRAVAE
LLTGDYDSATKHFTEVLDTFPGELAPKLALAATAELAGNTDEHKFYQTVW
STNDGVISAAFGLARARSAEGDRVGAVRTLDEVPPTSRHFTTARLTSAVT
LLSEVTEEQIRDAARRVEALPPTEPRVLQIRALVLGGALDWLKDNKASTN
HILGFPFTSHGLRLGVEASLRSLARVAPTQRHRYTLVDMANKVR
Ligand information
Ligand IDAXX
InChIInChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)
InChIKeyVATFNEMGBRWLHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1c3c(sc1NC(=O)C2CC2)CCCC3)N
CACTVS 3.341NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13
OpenEye OEToolkits 1.5.0C1CCc2c(c(c(s2)NC(=O)C3CC3)C(=O)N)C1
FormulaC13 H16 N2 O2 S
Name2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
ChEMBLCHEMBL379367
DrugBankDB07398
ZINCZINC000000035547
PDB chain2pzi Chain B Residue 752 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2pzi Structural basis for the specific inhibition of protein kinase G, a virulence factor of Mycobacterium tuberculosis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I157 V179 M232 E233 Y234 V235 I292
Binding residue
(residue number reindexed from 1)		I82 V104 M157 E158 Y159 V160 I213
Annotation score1
Binding affinityMOAD: ic50=3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D276 K278 N281 D293 T309
Catalytic site (residue number reindexed from 1) D197 K199 N202 D214 T229
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0042802 identical protein binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006538 glutamate catabolic process
GO:0006543 glutamine catabolic process
GO:0016310 phosphorylation
GO:0030682 symbiont-mediated perturbation of host defenses
GO:0035556 intracellular signal transduction
GO:0042783 evasion of host immune response
GO:0043457 regulation of cellular respiration
GO:0046677 response to antibiotic
GO:0052027 symbiont-mediated perturbation of host signal transduction pathway
GO:0052170 symbiont-mediated suppression of host innate immune response
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2pzi, PDBe:2pzi, PDBj:2pzi
PDBsum2pzi
PubMed17616581
UniProtP9WI73|PKNG_MYCTU Serine/threonine-protein kinase PknG (Gene Name=pknG)

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