Structure of PDB 8db9 Chain B Binding Site BS01

Receptor Information
>8db9 Chain B (length=304) Species: 5722 (Trichomonas vaginalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLWIDTDCGIDDATAILICLANPSIEIVGISCIGGNASLQNVIRNVNRT
LKVWGKTDIPIFGGCQAPLVQPKMEIPHIHGGDGLGDINDNDFGTNTPNK
LEKEHAVNALIHAANTIEDLNILCLAPLTNIAIALSMAPEAILKIKHFYI
MGGAENGKGNITPYGEFNWRADPEAAQIVLQTYPQYQTTIASWTLAVFNS
FNANDYDFFNLDGNLVRRFIRETWKPIIAFDGGRICPADPLAAFIAVYGD
RAIKRAERLHLSMVLEGEKLGMSLAEPDEKGCLVVKECDAELFVKILREL
QDHQ
Ligand information
Ligand IDR1Y
InChIInChI=1S/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1
InChIKeyNHKZSTHOYNWEEZ-AFCXAGJDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ncn(n1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)/N
CACTVS 3.385NC(=N)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
CACTVS 3.385NC(=N)c1ncn(n1)[CH]2O[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7c1nc(nn1C2C(C(C(O2)CO)O)O)C(=N)N
ACDLabs 12.01N=C(N)c1ncn(n1)C1OC(CO)C(O)C1O
FormulaC8 H13 N5 O4
Name1-beta-D-ribofuranosyl-1H-1,2,4-triazole-3-carboximidamide
ChEMBLCHEMBL2111108
DrugBankDB06408
ZINCZINC000003781686
PDB chain8db9 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8db9 Structure-Guided Insight into the Specificity and Mechanism of a Parasitic Nucleoside Hydrolase.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		D12 N37 M151 N160 E166 F167 N168 W193 F230 D231 A238 D239
Binding residue
(residue number reindexed from 1)		D12 N37 M151 N160 E166 F167 N168 W193 F230 D231 A238 D239
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008477 purine nucleosidase activity
GO:0016787 hydrolase activity
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0046872 metal ion binding
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8db9, PDBe:8db9, PDBj:8db9
PDBsum8db9
PubMed35994320
UniProtA2EYV3

[Back to BioLiP]