Structure of PDB 7san Chain B Binding Site BS01

Receptor Information
>7san Chain B (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGVVISDDEPGYDLDLFAIPNHYAEDLERVFIPHGLIMDRTERLARDVM
KEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLLS
TLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVG
YKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVAVISETGKAKYKA
Ligand information
Ligand ID8QI
InChIInChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(18)15-11)13-4-16(9)1-6(2-25-5-27(19,20)21)26-3-7(17)28(22,23)24/h4,6-7,17H,1-3,5H2,(H2,19,20,21)(H2,22,23,24)(H3,12,14,15,18)/t6-,7-/m0/s1
InChIKeyBCERVIXRVPEQOK-BQBZGAKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1C[C@@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7c1nc2c(n1CC(COCP(=O)(O)O)OCC(O)P(=O)(O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O)[P](O)(O)=O)cnc2C(=O)N1
ACDLabs 12.01O=P(O)(O)COCC(OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
CACTVS 3.385NC1=Nc2n(C[CH](COC[P](O)(O)=O)OC[CH](O)[P](O)(O)=O)cnc2C(=O)N1
FormulaC11 H19 N5 O10 P2
Name({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid
ChEMBLCHEMBL5221905
DrugBank
ZINC
PDB chain7san Chain B 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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PDB7san Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
Resolution2.58156 Å
Binding residue
(original residue number in PDB)		I135 D137 T138 G139 T141 K165 F186 V187 L192
Binding residue
(residue number reindexed from 1)		I113 D115 T116 G117 T119 K143 F164 V165 L170
Annotation score1
Enzymatic activity
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:7san, PDBe:7san, PDBj:7san
PDBsum7san
PubMed35175749
UniProtP00492|HPRT_HUMAN Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=HPRT1)

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