Structure of PDB 4cvy Chain A Binding Site BS01

Receptor Information

>4cvy Chain A (length=240) Species: 1773 (Mycobacterium tuberculosis)

ITVKKLGSRIGAQIDGVRLGGDLDPAAVNEIRAALLAHKVVFFRGQHQLD
DAEQLAFAGLLGTPINRWHTDVTFAANYPAASVLRAVSLPSYGGSTLWAN
TAAAYAELPEPLKCLTENLWALHTNDFRTEHPVVRVHPETGERTLLAGDF
VRSFVGLDSHESRVLFEVLQRRITMPENTIRWNWAPGDVAIWDNRATQHR
AIDDYDDQHRLMHRVTLMGDVPVDVYGQASRVISGAPMEI

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 4cvy Chain A Residue 1293

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4cvy 2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Noncovalent Inhibition of Dpre1.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H97 D99 H251
• Binding residue (residue number reindexed from 1): H69 D71 H199
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H97 D99 H251 R266
• Catalytic site (residue number reindexed from 1): H69 D71 H199 R214
• Enzyme Commision number: 1.14.11.77: alkyl sulfatase.

Gene Ontology

Molecular Function

• GO:0004065 arylsulfatase activity
• GO:0016491 oxidoreductase activity
• GO:0016706 2-oxoglutarate-dependent dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0046677 response to antibiotic

Cellular Component

• GO:0005737 cytoplasm
• GO:0005886 plasma membrane

External links

• PDB: RCSB:4cvy, PDBe:4cvy, PDBj:4cvy
• PDBsum: 4cvy
• PubMed: 25427196
• UniProt: P9WKZ1|ATSK_MYCTU Alpha-ketoglutarate-dependent sulfate ester dioxygenase (Gene Name=Rv3406)