Structure of PDB 6gcp Chain A Binding Site BS02

Receptor Information
>6gcp Chain A (length=251) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQKSNLSIVNLCDAMVDQP
CMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEE
KDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVH
A
Ligand information
Ligand IDEUK
InChIInChI=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)
InChIKeyMEVVEKKHDRENAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1
OpenEye OEToolkits 2.0.6c1cc(c(cc1CSc2ccc3c(c2)sc(n3)N)Cl)Cl
FormulaC14 H10 Cl2 N2 S2
Name6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine
ChEMBLCHEMBL4439011
DrugBank
ZINC
PDB chain6gcp Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gcp Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		S95 F97 C168 F171 Y174 P210 M213 W221
Binding residue
(residue number reindexed from 1)		S94 F96 C151 F154 Y157 P193 M196 W204
Annotation score1
Binding affinityMOAD: ic50=0.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1) R13 D144 Y157 K161
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity

View graph for
Molecular Function
External links
PDB RCSB:6gcp, PDBe:6gcp, PDBj:6gcp
PDBsum6gcp
PubMed30908048
UniProtO76290

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