Structure of PDB 4j5i Chain F Binding Site BS02

Receptor Information

>4j5i Chain F (length=250) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

QVTVTKLGAHIGARIDGVRVGGDLSPATVSAINAALLEHKVIFFSGQDHL
DDAGQLEFAELLGTPTANSWHTDVTFVDRIPKASLLRAVTLPSYGGTTAW
ASTEAAYQQLPAPLRTLADNLWAVHTNRDYYEVEHPVVRVHPETGERVLL
LGHFVKSFVGLKDTESAALFRLFQDRITRLENTVRWSWKPGDLAIWDNRA
TQHYAVADYDDQYRRLNRVTLAGDIPVDVYGERSRVIAGDASSYSPVDSP

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: 4j5i Chain F Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j5i Increasing the structural coverage of tuberculosis drug targets.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): E62 G65
• Binding residue (residue number reindexed from 1): E60 G63
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H95 D97 H248 R263
• Catalytic site (residue number reindexed from 1): H71 D73 H203 R218
• Enzyme Commision number: 1.14.11.17: taurine dioxygenase.

Gene Ontology

Molecular Function

• GO:0000908 taurine dioxygenase activity
• GO:0016491 oxidoreductase activity
• GO:0016706 2-oxoglutarate-dependent dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4j5i, PDBe:4j5i, PDBj:4j5i
• PDBsum: 4j5i
• PubMed: 25613812
• UniProt: A0QZ23