Structure of PDB 6gd4 Chain C Binding Site BS02

Receptor Information

>6gd4 Chain C (length=250) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA

Ligand information

Ligand ID

6KT

InChI

InChI=1S/C8H7N3OS/c9-7(12)4-1-2-5-6(3-4)13-8(10)11-5/h1-3H,(H2,9,12)(H2,10,11)

InChIKey

HPRLVAQRFQEQPF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc2c(cc1C(=O)N)sc(n2)N
CACTVS 3.385	NC(=O)c1ccc2nc(N)sc2c1
ACDLabs 12.01	c2c1c(nc(N)s1)ccc2C(=O)N

Formula

C8 H7 N3 O S

Name

2-amino-1,3-benzothiazole-6-carboxamide

PDB chain

6gd4 Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6gd4 Enhancement of Benzothiazoles as Pteridine Reductase-1 Inhibitors for the Treatment of Trypanosomatidic Infections.
Resolution	1.42 Å
Binding residue (original residue number in PDB)	S95 F97 Y174
Binding residue (residue number reindexed from 1)	S94 F96 Y156
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	R14 D161 Y174 K178
Catalytic site (residue number reindexed from 1)	R13 D143 Y156 K160
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:6gd4, PDBe:6gd4, PDBj:6gd4
PDBsum	6gd4
PubMed	30908048
UniProt	O76290

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