Structure of PDB 5knx Chain B Binding Site BS01

Receptor Information
>5knx Chain B (length=176) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFM
ADLCREVQVSHEVDFMTASSYGSGMSTTRDVKILKDLDEDIRGKDVLIVE
DIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIP
DEFVVGYGIDYAQRYRHLPYIGKVIL
Ligand information
Ligand ID6WC
InChIInChI=1S/C11H18N4O9P2/c16-11-9-10(12-4-13-11)15(5-14-9)1-8(2-23-6-25(17,18)19)3-24-7-26(20,21)22/h4-5,8H,1-3,6-7H2,(H,12,13,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyUAIJWVVEDWVBMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O
CACTVS 3.385O[P](O)(=O)COCC(COC[P](O)(O)=O)Cn1cnc2C(=O)NC=Nc12
FormulaC11 H18 N4 O9 P2
Name[2-[(6-oxidanylidene-1~{H}-purin-9-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
ChEMBLCHEMBL2325753
DrugBank
ZINCZINC000095584060
PDB chain5knx Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5knx Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S73 D107 S108 G109 K135 F156 V157 I162
Binding residue
(residue number reindexed from 1)		S70 D104 S105 G106 K132 F153 V154 I159
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.10,Ki=0.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) E103 D104 D107 F156 R169
Catalytic site (residue number reindexed from 1) E100 D101 D104 F153 R166
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:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0052657 guanine phosphoribosyltransferase activity
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006166 purine ribonucleoside salvage
GO:0006178 guanine salvage
GO:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0046100 hypoxanthine metabolic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5knx, PDBe:5knx, PDBj:5knx
PDBsum5knx
PubMed
UniProtP0A9M2|HPRT_ECOLI Hypoxanthine phosphoribosyltransferase (Gene Name=hpt)

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