Structure of PDB 6bnj Chain A Binding Site BS01

Receptor Information
>6bnj Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDV
MKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLD
LSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRS
VGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKA
Ligand information
Ligand IDWPG
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-NQMVMOMDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12c(C(=O)NC(N)=N1)ncn2C3C(OCC(P(=O)(O)O)O)CN(C3)C(=O)CCP(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
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
FormulaC14 H22 N6 O10 P2
Name(3-{(3R,4R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-[(2R)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl}-3-oxopropy l)phosphonic acid;
[3R,4R]-4-guanin-9-yl-3-((R)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine
ChEMBLCHEMBL4277753
DrugBank
ZINC
PDB chain6bnj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6bnj Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics.
Resolution1.909 Å
Binding residue
(original residue number in PDB)		K68 G69 I135 D137 T138 G139 K140 T141 K165 F186 V187 L192 D193 R199
Binding residue
(residue number reindexed from 1)		K66 G67 I115 D117 T118 G119 K120 T121 K145 F166 V167 L172 D173 R179
Annotation score1
Binding affinityMOAD: Ki=8nM
BindingDB: Ki=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) E133 D134 D137 F186 R199
Catalytic site (residue number reindexed from 1) E113 D114 D117 F166 R179
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:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
Biological Process
GO:0001913 T cell mediated cytotoxicity
GO:0001975 response to amphetamine
GO:0006164 purine nucleotide biosynthetic process
GO:0006166 purine ribonucleoside salvage
GO:0006178 guanine salvage
GO:0007625 grooming behavior
GO:0007626 locomotory behavior
GO:0021756 striatum development
GO:0021895 cerebral cortex neuron differentiation
GO:0021954 central nervous system neuron development
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0042417 dopamine metabolic process
GO:0043103 hypoxanthine salvage
GO:0044209 AMP salvage
GO:0045964 positive regulation of dopamine metabolic process
GO:0046038 GMP catabolic process
GO:0046040 IMP metabolic process
GO:0046083 adenine metabolic process
GO:0046100 hypoxanthine metabolic process
GO:0046651 lymphocyte proliferation
GO:0048813 dendrite morphogenesis
GO:0051289 protein homotetramerization
GO:0071542 dopaminergic neuron differentiation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6bnj, PDBe:6bnj, PDBj:6bnj
PDBsum6bnj
PubMed29161011
UniProtP00492|HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HPRT1)

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