Structure of PDB 1ibs Chain A Binding Site BS02

Receptor Information
>1ibs Chain A (length=297) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLKIFSLNSNPELAKEIADIVGVQLGKCSVTRFSDGEVQINIEESIRGCD
CYIIQSTSDPVNEHIMELLIMVDALKRASAKTINIVIPYYGYARQDRKSR
EPITAKLFANLLETAGATRVIALDLHAPQIQGFFDIPIDHLMGVPILGEY
FEGKNLEDIVIVSPDHGGVTRARKLADRLKAPIAIIDKRMNIVGNIEGKT
AILIDDIIDTAGTITLAANALVENGAKEVYACCTHPVLSGPAVERINNST
IKELVVTNSIKLPEEKKIERFKQLSVGPLLAEAIIRVHEQQSVSYLF
Ligand information
Ligand IDABM
InChIInChI=1S/C11H16N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyPXSSQXBLDTZHLF-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
CACTVS 3.341C[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0C[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H16 N5 O6 P
NameMETHYL PHOSPHONIC ACID ADENOSINE ESTER;
ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
ChEMBL
DrugBankDB02798
ZINCZINC000003914599
PDB chain1ibs Chain A Residue 1009 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ibs Binding of cations in Bacillus subtilis phosphoribosyldiphosphate synthetase and their role in catalysis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R101 Q102 R104 H135
Binding residue
(residue number reindexed from 1)		R94 Q95 R97 H126
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.6.1: ribose-phosphate diphosphokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004749 ribose phosphate diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006015 5-phosphoribose 1-diphosphate biosynthetic process
GO:0006164 purine nucleotide biosynthetic process
GO:0009156 ribonucleoside monophosphate biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0044249 cellular biosynthetic process
Cellular Component
GO:0002189 ribose phosphate diphosphokinase complex
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ibs, PDBe:1ibs, PDBj:1ibs
PDBsum1ibs
PubMed11790837
UniProtP14193|KPRS_BACSU Ribose-phosphate pyrophosphokinase (Gene Name=prs)

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