Structure of PDB 1a95 Chain B Binding Site BS01

Receptor Information
>1a95 Chain B (length=150) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGI
RHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIRE
MYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR
Ligand information
Ligand IDPCP
InChIInChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
InChIKeyOICBXEWBKALHHB-MOJAZDJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@@H](O)[C@H](C[C@@H]1CO[P](O)(O)=O)O[P@@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H]([C@H]1O[P@](=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](C[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC1CC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O
FormulaC6 H15 O13 P3
Name1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA-CYCLOPENTANE-METHANOL-5-PHOSPHATE;
CARBOXYLIC PRPP;
CPRPP
ChEMBL
DrugBankDB03942
ZINCZINC000012504044
PDB chain1a95 Chain B Residue 301 [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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PDB1a95 Structures of free and complexed forms of Escherichia coli xanthine-guanine phosphoribosyltransferase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S36 R37 G38 R69 D88 D89 D92 T93 T96
Binding residue
(residue number reindexed from 1)		S34 R35 G36 R67 D86 D87 D90 T91 T94
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D88 D89 D92
Catalytic site (residue number reindexed from 1) D86 D87 D90
Enzyme Commision number 2.4.2.-
2.4.2.22: xanthine phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0000310 xanthine phosphoribosyltransferase activity
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:0032263 GMP salvage
GO:0032264 IMP salvage
GO:0032265 XMP salvage
GO:0051289 protein homotetramerization
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
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:1a95, PDBe:1a95, PDBj:1a95
PDBsum1a95
PubMed9743633
UniProtP0A9M5|XGPT_ECOLI Xanthine-guanine phosphoribosyltransferase (Gene Name=gpt)

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