Structure of PDB 3wql Chain B Binding Site BS02

Receptor Information

>3wql Chain B (length=286) Species: 1773 (Mycobacterium tuberculosis)

NLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECNPQYDDY
QQAALRQSIRILKMLFEHGIETVISPIFSYIVQALEGMALLANDEEILSF
YKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEHRLCFGV
FGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMFIGFGRF
STFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFRPKPDYS
AMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3wql Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wql Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): F207 R209
• Binding residue (residue number reindexed from 1): F197 R199
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D34 R38 Y51 Y90
• Catalytic site (residue number reindexed from 1): D33 R37 Y50 Y80
• Enzyme Commision number: 2.5.1.153: adenosine tuberculosinyltransferase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
• GO:0016791 phosphatase activity
• GO:0062204 (13S)-vitexifolin A synthase activity

Biological Process

• GO:0016102 diterpenoid biosynthetic process
• GO:0035440 tuberculosinol biosynthetic process
• GO:0052572 response to host immune response

External links

• PDB: RCSB:3wql, PDBe:3wql, PDBj:3wql
• PDBsum: 3wql
• PubMed: 24475925
• UniProt: P9WJ61|TUBAT_MYCTU Tuberculosinyl adenosine transferase (Gene Name=Rv3378c)