Structure of PDB 5knt Chain A Binding Site BS01

Receptor Information
>5knt Chain A (length=169) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFM
ADLCREVQVSHEVDFMTASSRDVKILKDLDEDIRGKDVLIVEDIIDSGNT
LSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYG
IDYAQRYRHLPYIGKVILL
Ligand information
Ligand ID6WB
InChIInChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1
InChIKeyXBILBXZMSMIUBY-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCP(=O)(O)O)C[C@@H](CO)O)N=CNC2=O
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCP(=O)(O)O)CC(CO)O)N=CNC2=O
CACTVS 3.385OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
CACTVS 3.385OC[C@@H](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
FormulaC12 H20 N5 O6 P
Name2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid;
2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid
ChEMBL
DrugBank
ZINCZINC000473110893
PDB chain5knt Chain A Residue 201 [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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PDB5knt Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Resolution2.55 Å
Binding residue
(original residue number in PDB)		E103 D104 I105 D107 S108 G109 T111 K135 F156 V157 I162
Binding residue
(residue number reindexed from 1)		E92 D93 I94 D96 S97 G98 T100 K124 F145 V146 I151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.43,Ki=37uM
Enzymatic activity
Catalytic site (original residue number in PDB) E103 D104 D107 F156 R169
Catalytic site (residue number reindexed from 1) E92 D93 D96 F145 R158
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:5knt, PDBe:5knt, PDBj:5knt
PDBsum5knt
PubMed
UniProtP0A9M2|HPRT_ECOLI Hypoxanthine phosphoribosyltransferase (Gene Name=hpt)

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