Structure of PDB 8ccm Chain A Binding Site BS02

Receptor Information

>8ccm Chain A (length=305) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

TVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYP
GFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETH
QARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGG
GDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTE
ITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVEL
DDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAER
WLAEQ

Ligand information

• Ligand ID: U9C
• InChI: InChI=1S/C13H12N4S/c14-8-1-3-9(4-2-8)16-10-5-6-11-12(7-10)18-17-13(11)15/h1-7,16H,14H2,(H2,15,17)
• InChIKey: FECJVFNLOHROBQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1N)Nc2ccc3c(c2)snc3N
  CACTVS 3.385: Nc1ccc(Nc2ccc3c(N)nsc3c2)cc1
• Formula: C13 H12 N4 S
• Name: ~{N}6-(4-aminophenyl)-1,2-benzothiazole-3,6-diamine
• PDB chain: 8ccm Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ccm Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): R119 H120 L121 R178 E205 I206 I240
• Binding residue (residue number reindexed from 1): R114 H115 L116 R173 E200 I201 I235
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.8.1.9: thioredoxin-disulfide reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0019430 removal of superoxide radicals
• GO:0045454 cell redox homeostasis

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:8ccm, PDBe:8ccm, PDBj:8ccm
• PDBsum: 8ccm
• UniProt: A0R7I9