Structure of PDB 4wcd Chain A Binding Site BS02
Receptor Information
>4wcd Chain A (length=250) Species:
5702
(Trypanosoma brucei brucei) [
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EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKE
RSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTP
LVQGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPC
MAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEK
DKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
Ligand information
Ligand ID
3KH
InChI
InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)
InChIKey
QEDRDOHUKCLXOP-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.9.2
c1cc2c(cc1c3nnc(s3)N)[nH]nn2
ACDLabs 12.01
n1nc(sc1c3cc2c(nnn2)cc3)N
CACTVS 3.385
Nc1sc(nn1)c2ccc3nn[nH]c3c2
Formula
C8 H6 N6 S
Name
5-(1H-benzotriazol-6-yl)-1,3,4-thiadiazol-2-amine
ChEMBL
CHEMBL1650282
DrugBank
ZINC
ZINC000066101018
PDB chain
4wcd Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
4wcd
Exploiting the 2-Amino-1,3,4-thiadiazole Scaffold To Inhibit Trypanosoma brucei Pteridine Reductase in Support of Early-Stage Drug Discovery.
Resolution
1.68 Å
Binding residue
(original residue number in PDB)
F97 V206 P210 W221
Binding residue
(residue number reindexed from 1)
F96 V188 P192 W203
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:4wcd
,
PDBe:4wcd
,
PDBj:4wcd
PDBsum
4wcd
PubMed
28983525
UniProt
O76290
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