Structure of PDB 4lre Chain A Binding Site BS04

Receptor Information
>4lre Chain A (length=391) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKYKRIFLVVMDSVGIGEAPDAEQFGDLGSDTIGHIAEHMNGLQMPNMVK
LGLGNIREMKGISKVEKPLGYYTKMQEKSTGKDTMTGHWEIMGLYIDTPF
QVFPEGFPKELLDELEEKTGRKIIGNKPASGTEILDELGQEQMETGSLIV
YTSADSVLQIAAHEEVVPLDELYKICKIARELTLDEKYMVGRVIARPFVG
EPGNFTRTPNRHDYALKPFGRTVMNELKDSDYDVIAIGKISDIYDGEGVT
ESLRTKSNMDGMDKLVDTLNMDFTGLSFLNLVDFDALFGHRRDPQGYGEA
LQEYDARLPEVFAKLKEDDLLLITADHGNDPIHPGTDHTREYVPLLAYSP
SMKEGGQELPLRQTFADIGATVAENFGVKMPEYGTSFLNEL
Ligand information
Ligand ID1X4
InChIInChI=1S/C5H11O6P/c6-5-2-1-4(11-5)3-10-12(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/t4-,5-/m0/s1
InChIKeyDOJAXCJBQVATEM-WHFBIAKZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1CC[CH](CO[P](O)(O)=O)O1
CACTVS 3.385O[C@@H]1CC[C@@H](CO[P](O)(O)=O)O1
OpenEye OEToolkits 1.7.6C1CC(OC1COP(=O)(O)O)O
OpenEye OEToolkits 1.7.6C1C[C@H](O[C@@H]1COP(=O)(O)O)O
ACDLabs 12.01O=P(OCC1OC(O)CC1)(O)O
FormulaC5 H11 O6 P
Name2,3-dideoxy-5-O-phosphono-alpha-D-ribofuranose;
2,3-dideoxyribose-5-phosphate;
2,3-dideoxy-5-O-phosphono-alpha-D-ribose;
2,3-dideoxy-5-O-phosphono-D-ribose;
2,3-dideoxy-5-O-phosphono-ribose
ChEMBL
DrugBank
ZINCZINC000098208046
PDB chain4lre Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lre Bioretrosynthetic construction of a didanosine biosynthetic pathway.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S131 G132 Y152 Q160 R197 R208
Binding residue
(residue number reindexed from 1)		S130 G131 Y151 Q159 R196 R207
Annotation score2
Enzymatic activity
Enzyme Commision number 5.4.2.7: phosphopentomutase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008973 phosphopentomutase activity
GO:0016853 isomerase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006015 5-phosphoribose 1-diphosphate biosynthetic process
GO:0006018 2-deoxyribose 1-phosphate catabolic process
GO:0009117 nucleotide metabolic process
GO:0043094 cellular metabolic compound salvage
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4lre, PDBe:4lre, PDBj:4lre
PDBsum4lre
PubMed24657930
UniProtQ818Z9|DEOB_BACCR Phosphopentomutase (Gene Name=deoB)

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