Structure of PDB 8fwz Chain B Binding Site BS01

Receptor Information
>8fwz Chain B (length=212) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPL
SHRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVD
FLRVAQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQPATL
KVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHIFTL
RPGEARRYPAHL
Ligand information
Ligand IDYCE
InChIInChI=1S/C10H15N4O5P/c15-7(4-20(17,18)19)3-11-1-6-2-12-9-8(6)13-5-14-10(9)16/h2,5,7,11-12,15H,1,3-4H2,(H,13,14,16)(H2,17,18,19)/t7-/m1/s1
InChIKeyGLYTVTTVHOOYFN-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
CACTVS 3.385O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNCC(CP(=O)(O)O)O
ACDLabs 12.01O=P(O)(O)CC(O)CNCc1c[NH]c2c1N=CNC2=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNC[C@H](CP(=O)(O)O)O
FormulaC10 H15 N4 O5 P
Name[(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000096282363
PDB chain8fwz Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fwz Kinetic and Structural Characterization of Trypanosoma cruzi Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferases and Repurposing of Transition-State Analogue Inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D148 S149 T152 Y198 V199
Binding residue
(residue number reindexed from 1)		D129 S130 T133 Y179 V180
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.8: hypoxanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006178 guanine salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0046100 hypoxanthine metabolic 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:8fwz, PDBe:8fwz, PDBj:8fwz
PDBsum8fwz
PubMed37418678
UniProtQ4DGA2

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