Structure of PDB 6bo7 Chain E Binding Site BS03

Receptor Information
>6bo7 Chain E (length=211) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIPNNPGAGENALEPIYIKDDDGYDIDTFLIPDHYKNYITKVLIPNGVLK
NRIEKLAFDIKQVYRNEEFHVICLLKGSRGFFSALLKYLNRIHNYSSTES
PKHLYVEHYVRVEDLSCLKDKHVLIVEDIIDTGKTLLKFCEYLKKFEVKT
IAITCLFIKRTPLWNGFKADFVGFSIPDAFVVGYSLDYNEKFRDLDHLCL
VNDEGIKKFRT
Ligand information
Ligand IDYPG
InChIInChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10+/m1/s1
InChIKeyRBYFDIJTTUISNF-MRTMQBJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3CN(C[C@H]3OC[C@@H](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.4c1nc2c(n1C3CN(CC3OCC(O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.4c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C@@H](O)P(=O)(O)O)C(=O)CCP(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3CN(C[CH]3OC[CH](O)[P](O)(O)=O)C(=O)CC[P](O)(O)=O
FormulaC14 H22 N6 O10 P2
Name[3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid;
[3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
ChEMBLCHEMBL4290716
DrugBank
ZINCZINC000584905748
PDB chain6bo7 Chain E Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bo7 Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics.
Resolution2.856 Å
Binding residue
(original residue number in PDB)		K77 I146 D148 T149 G150 K151 T152 K176 F197 V198 D204
Binding residue
(residue number reindexed from 1)		K76 I129 D131 T132 G133 K134 T135 K159 F180 V181 D187
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E144 D145 D148 F197 R210
Catalytic site (residue number reindexed from 1) E127 D128 D131 F180 R193
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:6bo7, PDBe:6bo7, PDBj:6bo7
PDBsum6bo7
PubMed29161011
UniProtA5K7E9

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