Structure of PDB 8fx1 Chain A Binding Site BS01

Receptor Information
>8fx1 Chain A (length=215) Species: 353153 (Trypanosoma cruzi strain CL Brener) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HVVSRNAEGVIVVDGKAYPMAEELVATESVIQRSIKAVAKQIADFYRPLS
HRDTHGGGGVAPISDENPLIIISVLKGSYIFTADMVRYLGDYGLPHVVDF
LRVASYKMQLLAETQFKALRGKHVLILEDIVDSGKTLRYILDKVQREHQP
ATLKVCVLADKPGGRRVTMQPDFVCLTVPNKYVIGYGFEVNDRFRCFRHI
FTLRPGEARRYPAHL
Ligand information
Ligand IDYC9
InChIInChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m1/s1
InChIKeyYYXVNWBGVIIBOW-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
CACTVS 3.385OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO
ACDLabs 12.01O=P(O)(O)CCC(CO)NCc1c[NH]c2c1N=CNC2=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CCP(=O)(O)O)CO
FormulaC11 H17 N4 O5 P
Name[(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
ChEMBLCHEMBL2414637
DrugBank
ZINCZINC000096282358
PDB chain8fx1 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fx1 Kinetic and Structural Characterization of Trypanosoma cruzi Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferases and Repurposing of Transition-State Analogue Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E144 D145 I146 D148 S149 T152 Y198 V199
Binding residue
(residue number reindexed from 1)		E128 D129 I130 D132 S133 T136 Y182 V183
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:8fx1, PDBe:8fx1, PDBj:8fx1
PDBsum8fx1
PubMed37418678
UniProtQ4DGA2

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