Structure of PDB 1tc1 Chain A Binding Site BS01

Receptor Information
>1tc1 Chain A (length=175) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEFAEKILFTEEEIRTRIKEVAKRIADDYKGKGLRPYVNPLVLISVLKGS
FMFTADLCRALCDFNVPVRMEFICVSSYVRMLLDTRHSIEGHHVLIVEDI
VDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNA
FVIGYGLDYDDTYRELRDIVVLRPE
Ligand information
Ligand IDFMB
InChIInChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9+/m1/s1
InChIKeyMTCJZZBQNCXKAP-KSYZLYKTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=Nc2c(n[nH]c2C(=O)N1)C3C(C(C(O3)CO)O)O
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)c2n[nH]c3C(=O)NC=Nc23
ACDLabs 10.04O=C1NC=Nc2c1nnc2C3OC(CO)C(O)C3O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2n[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.5.0C1=Nc2c(n[nH]c2C(=O)N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
FormulaC10 H12 N4 O5
NameFORMYCIN B
ChEMBLCHEMBL1232777
DrugBankDB04198
ZINCZINC000008577182
PDB chain1tc1 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tc1 A 1.4 A crystal structure for the hypoxanthine phosphoribosyltransferase of Trypanosoma cruzi.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		D115 K143 F164 V165
Binding residue
(residue number reindexed from 1)		D102 K130 F151 V152
Annotation score1
Binding affinityMOAD: ic50>2mM
PDBbind-CN: -logKd/Ki=2.70,IC50>2mM
Enzymatic activity
Catalytic site (original residue number in PDB) E111 D112 D115 F164 R177
Catalytic site (residue number reindexed from 1) E98 D99 D102 F151 R164
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1tc1, PDBe:1tc1, PDBj:1tc1
PDBsum1tc1
PubMed9790669
UniProtQ4DRC4

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