Structure of PDB 5kny Chain A Binding Site BS01

Receptor Information
>5kny Chain A (length=176) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRGQDLLLITVLKGAVLFV
TDLARAIPVPTQFEFMAVSSYGSSSGVVRILKDLDRDIHGRDVLIVEDVV
DSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDF
VVGYGLDYDERYRDLSYIGTLDPRVY
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 chain5kny Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kny Crystal structure of Mycobacterium tuberculosis hypoxanthine guanine phosphoribosyltransferase in complex with pyrrolidine nucleoside phosphonate
Resolution2.91 Å
Binding residue
(original residue number in PDB)		G67 D126 S127 G128 L129 T130 K154 F175 V176 L181 D182 R188
Binding residue
(residue number reindexed from 1)		G45 D101 S102 G103 L104 T105 K129 F150 V151 L156 D157 R163
Annotation score1
Binding affinityBindingDB: Ki=60nM
Enzymatic activity
Catalytic site (original residue number in PDB) E122 D123 D126 F175 R188
Catalytic site (residue number reindexed from 1) E97 D98 D101 F150 R163
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:0006177 GMP biosynthetic process
GO:0006178 guanine salvage
GO:0006188 IMP biosynthetic process
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0043101 purine-containing compound 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:5kny, PDBe:5kny, PDBj:5kny
PDBsum5kny
PubMed
UniProtP9WHQ9|HGPRT_MYCTU Hypoxanthine-guanine phosphoribosyltransferase (Gene Name=hpt)

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