Structure of PDB 6aqo Chain C Binding Site BS01

Receptor Information
>6aqo Chain C (length=210) Species: 185431 (Trypanosoma brucei brucei TREU927) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKT
LKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPN
VVDFIRINLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKV
CVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKP
EYAKRYPSKL
Ligand information
Ligand ID45T
InChIInChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1
InChIKeyKFMQQVHVLQIQPE-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O
OpenEye OEToolkits 1.7.6c1nc2c(n1C[C@@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
CACTVS 3.385NC1=Nc2n(C[C@@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1
FormulaC12 H21 N5 O9 P2
Name{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)
ChEMBL
DrugBank
ZINCZINC000095582835
PDB chain6aqo Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aqo Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		G88 I149 D151 T152 G153 T155 K180 Y201 V202 E208 R214
Binding residue
(residue number reindexed from 1)		G81 I125 D127 T128 G129 T131 K156 Y177 V178 E184 R190
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E147 D148 D151 Y201 R214
Catalytic site (residue number reindexed from 1) E123 D124 D127 Y177 R190
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:6aqo, PDBe:6aqo, PDBj:6aqo
PDBsum6aqo
PubMed29481567
UniProtQ38CA1

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