Structure of PDB 8ccl Chain A

Receptor sequence

>8cclA (length=305) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence]

TVHDVIIIGSGPAGYTAAIYAARAQLKPLVFEGTQFGGALMTTTEVENYP
GFREGITGPELMDQMREQALRFGADLRMEDVDAVQLEGPVKTVVVGDETH
QARAVILAMGAAARHLGVPGEEALTGMGVSTCATCDGFFFRDQDIVVVGG
GDSAMEEATFLTRFARSVTLIHRRDEFRASKIMLERARANEKITFLTNTE
ITQIEGDPKVTGVRLRDTVTGEESKLDVTGVFVAIGHDPRSELVRGQVEL
DDEGYVKVQGRTTYTSLDGVFAAGDLVDHTYRQAITAAGSGCAASIDAER
WLAEQ

3D structure

PDB

8ccl Fragment-based design of mycobacterial thioredoxin reductase inhibitors based on computational exploration of a huge virtual space

Chain

Resolution

1.85 Å

3D
structure

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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	I13 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	I8 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	U8O	A	L121 R178 E205 I206	L116 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

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:8ccl, PDBe:8ccl, PDBj:8ccl
PDBsum	8ccl
PubMed
UniProt	A0R7I9

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