Structure of PDB 5kns Chain B Binding Site BS01

Receptor Information
>5kns Chain B (length=172) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFM
ADLCREVQVSHEVDFMTASSTTRDVKILKDLDEDIRGKDVLIVEDIIDSG
NTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVG
YGIDYAQRYRHLPYIGKVILLD
Ligand information
Ligand ID3L7
InChIInChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+
InChIKeySGNFOZIWXPTVIN-SOFGYWHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CCN(CCOC=C[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
CACTVS 3.385O[P](O)(=O)CCN(CCO\C=C\[P](O)(O)=O)CCn1cnc2C(=O)NC=Nc12
ACDLabs 12.01O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOC=CP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
FormulaC13 H21 N5 O8 P2
Name(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
ChEMBL
DrugBank
ZINCZINC000263621037
PDB chain5kns Chain B 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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PDB5kns Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Resolution2.792 Å
Binding residue
(original residue number in PDB)		D107 S108 G109 T111 K135 F156 V157 D163 R169
Binding residue
(residue number reindexed from 1)		D98 S99 G100 T102 K126 F147 V148 D154 R160
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.12,Ki=0.75uM
Enzymatic activity
Catalytic site (original residue number in PDB) E103 D104 D107 F156 R169
Catalytic site (residue number reindexed from 1) E94 D95 D98 F147 R160
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:5kns, PDBe:5kns, PDBj:5kns
PDBsum5kns
PubMed
UniProtP0A9M2|HPRT_ECOLI Hypoxanthine phosphoribosyltransferase (Gene Name=hpt)

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