Structure of PDB 5knr Chain A Binding Site BS01

Receptor Information
>5knr Chain A (length=172) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMA
DLCREVQVSHEVDFMTASSYGTRDVKILKDLDEDIRGKDVLIVEDIIDSG
NTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVG
YGIDYAQRYRHLPYIGKVILLD
Ligand information
Ligand ID3L5
InChIInChI=1S/C13H24N6O8P2/c14-13-16-11-10(12(20)17-13)15-9-19(11)2-1-18(4-7-28(21,22)23)3-5-27-6-8-29(24,25)26/h9H,1-8H2,(H2,21,22,23)(H2,24,25,26)(H3,14,16,17,20)
InChIKeyONMAFLJUDYCSLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)NC(=NC2=O)N
CACTVS 3.385NC1=NC(=O)c2ncn(CCN(CCOCC[P](O)(O)=O)CC[P](O)(O)=O)c2N1
ACDLabs 12.01O=P(O)(O)CCOCCN(CCP(=O)(O)O)CCn1c2NC(=NC(=O)c2nc1)N
FormulaC13 H24 N6 O8 P2
Name(2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
ChEMBLCHEMBL3394316
DrugBank
ZINCZINC000221703148
PDB chain5knr 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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PDB5knr Crystal Structures of Acyclic Nucleoside Phosphonates in Complex with Escherichia coli Hypoxanthine Phosphoribosyltransferase
Resolution2.864 Å
Binding residue
(original residue number in PDB)		G48 D104 I105 I106 D107 S108 G109 N110 T111 L112 K135 F156 V157 I162
Binding residue
(residue number reindexed from 1)		G44 D95 I96 I97 D98 S99 G100 N101 T102 L103 K126 F147 V148 I153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM
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:5knr, PDBe:5knr, PDBj:5knr
PDBsum5knr
PubMed
UniProtP0A9M2|HPRT_ECOLI Hypoxanthine phosphoribosyltransferase (Gene Name=hpt)

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