Structure of PDB 6gd0 Chain A Binding Site BS02

Receptor Information

>6gd0 Chain A (length=254) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKCTSSNLSIVNLCDAMV
DQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMG
EEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLS
LVHA

Ligand information

• Ligand ID: EV8
• InChI: InChI=1S/C23H24N4O4S/c1-31-22(30)16-8-10-27(11-9-16)21(29)15-4-2-14(3-5-15)13-25-20(28)17-6-7-18-19(12-17)32-23(24)26-18/h2-7,12,16H,8-11,13H2,1H3,(H2,24,26)(H,25,28)
• InChIKey: LUDBUNFYCFJHHY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)CNC(=O)c3ccc4c(c3)sc(n4)N
  CACTVS 3.385: COC(=O)C1CCN(CC1)C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2
• Formula: C23 H24 N4 O4 S
• Name: methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
• ChEMBL: CHEMBL4452155
• PDB chain: 6gd0 Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gd0 Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 1.74 Å
• Binding residue (original residue number in PDB): S95 F97 C168 Y174 A212 M213 W221
• Binding residue (residue number reindexed from 1): S94 F96 C154 Y160 A198 M199 W207
• Annotation score: 1
• Binding affinity: MOAD: ic50=21.8uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D147 Y160 K164

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0047040 pteridine reductase activity

External links

• PDB: RCSB:6gd0, PDBe:6gd0, PDBj:6gd0
• PDBsum: 6gd0
• PubMed: 30908048
• UniProt: O76290