Structure of PDB 1p19 Chain B Binding Site BS01

Receptor Information
>1p19 Chain B (length=184) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REYEFAEKILFTEEEIRTRIKEVAKRIADDYKGKGLRPYVNPLVLISVLK
GSFMFTADLCRALCDFNVPVRMEFICVSRMLLDTRHSIEGHHVLIVEDIV
DTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAF
VIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQ
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain1p19 Chain B Residue 2300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p19 Interactions at the dimer interface influence the relative efficiencies for purine nucleotide synthesis and pyrophosphorolysis in a phosphoribosyltransferase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D112 I113 D115 T116 A117 T119 K143 V165
Binding residue
(residue number reindexed from 1)		D98 I99 D101 T102 A103 T105 K129 V151
Annotation score4
Binding affinityMOAD: Kd=76.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) E111 D112 D115 F164 R177
Catalytic site (residue number reindexed from 1) E97 D98 D101 F150 R163
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
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006178 guanine salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0046100 hypoxanthine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Biological Process
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Cellular Component
External links
PDB RCSB:1p19, PDBe:1p19, PDBj:1p19
PDBsum1p19
PubMed14698288
UniProtQ4DRC4

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