Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Structure of PDB 4i74 Chain A Binding Site BS02

Receptor Information
>4i74 Chain A (length=327) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMAKTVILDHDGNKDDFVAMILLLSNPKKVNLIGCICTDADCFVENGF
DVTGKIMCAMHRLIKTPLFPIGKSTATAVNAFPTEWRFSAKNLDDMPFLN
IVEDVALWEKLKPENEAHNGQQLLADLVMKSKEKVTVCVTGPLSNMAWCI
EKYGEAFTSKVEECVIMGGAVDVGGNVFLPTTDGSAEWNIYWDPPAAKKV
LCCPNIRCVLFSLDATNTVPVRSVDVKGFGAQNQYLLSQMVGTMWAMSTH
EEILRDGDAYYAWDALTAAYILEPTIATLEPVALDVDVSKGKSEGRTPRA
SGPCVHVARNPSKQMFHDLVFASTRVC
Ligand information
Ligand IDMBY
InChIInChI=1S/C12H15N3O4S/c16-3-7-10(18)8(17)2-15(7)1-6-4-20-11-9(6)13-5-14-12(11)19/h4-5,7-8,10,16-18H,1-3H2,(H,13,14,19)/t7-,8+,10-/m1/s1
InChIKeyUZJHCHSHAYEOTK-KHQFGBGNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3CO)O)O
CACTVS 3.370OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(O)ncnc23
OpenEye OEToolkits 1.7.6c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]([C@@H]([C@H]3CO)O)O
ACDLabs 12.01n1c(O)c2scc(c2nc1)CN3C(CO)C(O)C(O)C3
FormulaC12 H15 N3 O4 S
Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
ChEMBLCHEMBL1256031
DrugBank
ZINCZINC000064539570
PDB chain4i74 Chain A Residue 408 [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]
PDB4i74 Structures of purine nucleosidase from Trypanosoma brucei bound to isozyme-specific trypanocidals and a novel metalorganic inhibitor
Resolution1.68 Å
Binding residue
(original residue number in PDB)		N12 D14 D40 F79 W83 M164 N173 E184 W185 N186 E248 E249 W260 D261
Binding residue
(residue number reindexed from 1)		N15 D17 D43 F82 W86 M167 N176 E187 W188 N189 E251 E252 W263 D264
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,Ki=190nM
Enzymatic activity
Enzyme Commision number 3.2.2.1: purine nucleosidase.
Gene Ontology
Molecular Function
GO:0008477 purine nucleosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006152 purine nucleoside catabolic process
GO:0006166 purine ribonucleoside salvage
Cellular Component
GO:0005829 cytosol
GO:0020015 glycosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417