Structure of PDB 3mb8 Chain A Binding Site BS01

Receptor Information
>3mb8 Chain A (length=248) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMQGMEVQPHIRLRKEDVEPVVIIVGDPARTEEVANMCEKKQELAYNREY
RSFRVVYDSQPITVISHGIGCPGTSIAIEELAYLGAKVIIRAGTCGSLKP
KTLKQGDVCVTYAAVNETGLISNILPEGFPCVATPHVYQALMDAAKELGI
EAASGIGVTQDYFYQNGILPSKLEMYSKCCDVIDMEMSGVLGLCQARGIA
TCGILAVDGSPLQWDEGDYDATGVKATTGKENMVKITLKACANLRRQY
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 chain3mb8 Chain A Residue 280 [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]
PDB3mb8 Inhibition and Structure of Toxoplasma gondii Purine Nucleoside Phosphorylase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T96 C97 G98 F165 D186 M187 E188 D210 P213
Binding residue
(residue number reindexed from 1)		T94 C95 G96 F163 D184 M185 E186 D208 P211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H12 G28 R32 R50 E82 R93 T96 D210 G211 P213 V226
Catalytic site (residue number reindexed from 1) H10 G26 R30 R48 E80 R91 T94 D208 G209 P211 V224
Enzyme Commision number 2.4.2.1: purine-nucleoside phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004731 purine-nucleoside phosphorylase activity
GO:0004850 uridine phosphorylase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0006218 uridine catabolic process
GO:0009116 nucleoside metabolic 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:3mb8, PDBe:3mb8, PDBj:3mb8
PDBsum3mb8
PubMed24585883
UniProtQ2HXR2

[Back to BioLiP]