Structure of PDB 8ccl Chain A Binding Site BS02

Receptor Information

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

TVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYP
GFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETH
QARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGG
GDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTE
ITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVEL
DDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAER
WLAEQ

Ligand information

• Ligand ID: U8O
• InChI: InChI=1S/C6H5N3S/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H2,7,9)
• InChIKey: NVOYVQKFZVOHPB-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1nsc2ncccc12
  OpenEye OEToolkits 2.0.7: c1cc2c(nsc2nc1)N
• Formula: C6 H5 N3 S
• Name: [1,2]thiazolo[5,4-b]pyridin-3-amine
• PDB chain: 8ccl Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ccl Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): L121 R178 E205 I206
• Binding residue (residue number reindexed from 1): L116 R173 E200 I201
• 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:8ccl, PDBe:8ccl, PDBj:8ccl
• PDBsum: 8ccl
• UniProt: A0R7I9