Structure of PDB 6ar9 Chain E Binding Site BS01

Receptor Information
>6ar9 Chain E (length=214) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTL
KHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNV
VDFIRITQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPA
SLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVF
VLKPEYAKRYPSKL
Ligand information
Ligand ID3L4
InChIInChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+
InChIKeyHGNAMUIMUCHWJL-GQCTYLIASA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(CCN(CCOC[P](O)(O)=O)C=C[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385NC1=Nc2n(CCN(CCOC[P](O)(O)=O)/C=C/[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCP(=O)(O)O)C=CP(=O)(O)O)N=C(NC2=O)N
FormulaC12 H20 N6 O8 P2
Name[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000263620508
PDB chain6ar9 Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ar9 Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		I149 D151 T152 G153 T155 K180 Y201 V202 E208
Binding residue
(residue number reindexed from 1)		I129 D131 T132 G133 T135 K160 Y181 V182 E188
Annotation score1
Binding affinityMOAD: Ki=6.54uM
Enzymatic activity
Catalytic site (original residue number in PDB) E147 D148 D151 Y201 R214
Catalytic site (residue number reindexed from 1) E127 D128 D131 Y181 R194
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0000310 xanthine phosphoribosyltransferase activity
GO:0004422 hypoxanthine phosphoribosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0042301 phosphate ion binding
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
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
GO:0020015 glycosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6ar9, PDBe:6ar9, PDBj:6ar9
PDBsum6ar9
PubMed29481567
UniProtQ38CA1

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