Structure of PDB 6kik Chain A Binding Site BS01

Receptor Information

>6kik Chain A (length=275) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGY
THIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSL
ENTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNF
DRRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYS
PLRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVE
HLRENLKATEIKLSEEEMKLLDSLG

Ligand information

Ligand ID

TOL

InChI

InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)

InChIKey

LUBHDINQXIHVLS-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F)F)C
OpenEye OEToolkits 1.5.0	CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC
CACTVS 3.341	COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O

Formula

C16 H14 F3 N O3 S

Name

TOLRESTAT

PDB chain

6kik Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6kik Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima.
Resolution	1.601 Å
Binding residue (original residue number in PDB)	W21 E27 Y57 Y58 K84 H117
Binding residue (residue number reindexed from 1)	W22 E28 Y58 Y59 K85 H118
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0000166	nucleotide binding
GO:0016491	oxidoreductase activity

View graph for
Molecular Function

External links

PDB	RCSB:6kik, PDBe:6kik, PDBj:6kik
PDBsum	6kik
PubMed	31573681
UniProt	Q9X265

[Back to BioLiP]