Structure of PDB 8cck Chain A Binding Site BS02

Receptor Information

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

TVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYP
GFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETH
QARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGG
GDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTE
ITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVEL
DDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAER
WLAEQ

Ligand information

• Ligand ID: U8X
• InChI: InChI=1S/C11H11N3O2/c15-10-4-2-9(3-5-10)13-11(16)8-14-7-1-6-12-14/h1-7,15H,8H2,(H,13,16)
• InChIKey: BSUVSWPKCMWXTE-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cnn(c1)CC(=O)Nc2ccc(cc2)O
  CACTVS 3.385: Oc1ccc(NC(=O)Cn2cccn2)cc1
• Formula: C11 H11 N3 O2
• Name: ~{N}-(4-hydroxyphenyl)-2-pyrazol-1-yl-ethanamide
• PDB chain: 8cck Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8cck Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): R119 H120 L121 V153 R178 E205 I206
• Binding residue (residue number reindexed from 1): R114 H115 L116 V148 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:8cck, PDBe:8cck, PDBj:8cck
• PDBsum: 8cck
• UniProt: A0R7I9