Structure of PDB 6gcp Chain B Binding Site BS02

Receptor Information

>6gcp Chain B (length=252) Species: 5702 (Trypanosoma brucei brucei)

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSSNLSIVNLCDAMVDQ
PCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEE
EKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLV
HA

Ligand information

• Ligand ID: EUK
• InChI: InChI=1S/C14H10Cl2N2S2/c15-10-3-1-8(5-11(10)16)7-19-9-2-4-12-13(6-9)20-14(17)18-12/h1-6H,7H2,(H2,17,18)
• InChIKey: MEVVEKKHDRENAE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1
  OpenEye OEToolkits 2.0.6: c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl
• Formula: C14 H10 Cl2 N2 S2
• Name: 6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine
• ChEMBL: CHEMBL4439011
• PDB chain: 6gcp Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gcp Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
• Resolution: 1.52 Å
• Binding residue (original residue number in PDB): S95 F97 C168 Y174 W221
• Binding residue (residue number reindexed from 1): S94 F96 C152 Y158 W205
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.9uM

Enzymatic activity

• Catalytic site (original residue number in PDB): R14 D161 Y174 K178
• Catalytic site (residue number reindexed from 1): R13 D145 Y158 K162

Gene Ontology

Molecular Function

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

External links

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