Structure of PDB 8db8 Chain D Binding Site BS01

Receptor Information
>8db8 Chain D (length=303) 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
QDH
Ligand information
Ligand IDIMH
InChIInChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
InChIKeyIWKXDMQDITUYRK-KUBHLMPHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O
CACTVS 3.385OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
ACDLabs 12.01OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O
CACTVS 3.385OC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23
FormulaC11 H14 N4 O4
Name1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL;
Forodesine;
Immucillin H
ChEMBLCHEMBL218291
DrugBankDB06185
ZINCZINC000013492899
PDB chain8db8 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8db8 Structure-Guided Insight into the Specificity and Mechanism of a Parasitic Nucleoside Hydrolase.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		D12 N37 H80 M151 N160 E166 F167 N168 D239
Binding residue
(residue number reindexed from 1)		D12 N37 H80 M151 N160 E166 F167 N168 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8db8, PDBe:8db8, PDBj:8db8
PDBsum8db8
PubMed35994320
UniProtA2EYV3

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