Structure of PDB 4y12 Chain A Binding Site BS02

Receptor Information

>4y12 Chain A (length=322) Species: 83332 (Mycobacterium tuberculosis H37Rv)

RAPDIDPLEALMTNPVVPESKRFCWNCGRPVGRSDSETKGASEGWCPYCG
SPYSFLPQLNPGDIVAGQYEVKGCIAHGGLGWIYLALDRNVNGRPVVLKG
LVHSGDAEAQAMAMAERQFLAEVVHPSIVQIFNFVEHTDRHGDPVGYIVM
EYVGGQSLKRSKGQKLPVAEAIAYLLEILPALSYLHSIGLVYNDLKPENI
MLTEEQLKLIDLGAVSRINSFGYLYGTPGFQAPEIVRTGPTVATDIYTVG
RTLAALTLDLPTRNGRYVDGLPEDDPVLKTYDSYGRLLRRAIDPDPRQRF
TTAEEMSAQLTGVLREVVAQDT

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4y12 Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y12 Molecular Basis of the Activity and the Regulation of the Eukaryotic-like S/T Protein Kinase PknG from Mycobacterium tuberculosis.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): C106 C109 C128 C131
• Binding residue (residue number reindexed from 1): C24 C27 C46 C49
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D276 K278 N281 D293 T309
• Catalytic site (residue number reindexed from 1): D194 K196 N199 D211 T227
• 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

External links

• PDB: RCSB:4y12, PDBe:4y12, PDBj:4y12
• PDBsum: 4y12
• PubMed: 25960409
• UniProt: P9WI73|PKNG_MYCTU Serine/threonine-protein kinase PknG (Gene Name=pknG)