Structure of PDB 6ky6 Chain A Binding Site BS02

Receptor Information

>6ky6 Chain A (length=274) Species: 243274 (Thermotoga maritima MSB8)

MLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGYT
HIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSLE
NTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNFD
RRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYSP
LRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVEH
LRENLKATEIKLSEEEMKLLDSLG

Ligand information

• Ligand ID: EPR
• InChI: InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
• InChIKey: CHNUOJQWGUIOLD-KEBJEMEDSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC(=Cc1ccccc1)C=C2C(=O)N(C(=S)S2)CC(=O)O
  CACTVS 3.370: CC(=C\c1ccccc1)/C=C2/SC(=S)N(CC(O)=O)C2=O
  OpenEye OEToolkits 1.7.6: C/C(=C\c1ccccc1)/C=C2C(=O)N(C(=S)S2)CC(=O)O
  ACDLabs 12.01: S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
  CACTVS 3.370: CC(=Cc1ccccc1)C=C2SC(=S)N(CC(O)=O)C2=O
• Formula: C15 H13 N O3 S2
• Name: {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid;
  Epalrestat
• PDB chain: 6ky6 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ky6 Tolrestat acts atypically as a competitive inhibitor of the thermostable aldo-keto reductase Tm1743 from Thermotoga maritima.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): Y58 W86 H117
• Binding residue (residue number reindexed from 1): Y58 W86 H117
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D53 Y58 K84 H117
• Catalytic site (residue number reindexed from 1): D53 Y58 K84 H117

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6ky6, PDBe:6ky6, PDBj:6ky6
• PDBsum: 6ky6
• PubMed: 31573681
• UniProt: Q9X265