Structure of PDB 8cck Chain A

Receptor sequence

>8cckA (length=305) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

TVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYP
GFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETH
QARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGG
GDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTE
ITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVEL
DDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAER
WLAEQ

3D structure

• PDB: 8cck Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space
• Chain: A
• Resolution: 1.63 Å

Enzymatic activity

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

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	FAD	A	G14 S15 G16 P17 A18 E37 G38 Q40 G43 A44 L45 T48 N53 D85 V86 M114 G115 T136 C140 G279 D280 R287 Q288 A289 A292	G9 S10 G11 P12 A13 E32 G33 Q35 G38 A39 L40 T43 N48 D80 V81 M109 G110 T131 C135 G274 D275 R282 Q283 A284 A287
BS02	U8X	A	R119 H120 L121 V153 R178 E205 I206	R114 H115 L116 V148 R173 E200 I201

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