Structure of PDB 6lfu Chain A Binding Site BS01

Receptor Information
>6lfu Chain A (length=165) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNITYVKGNILKPKSYARILIHSCNCNGSWGGGIAYQLALRYPKAEKDYV
EVCEKYGSNLLGKCILLPSYENSDLLICCLFTSSFGGSSHGEKQSILNYT
KLALDKLKTFREAIGDYLNGHIKYPIGEYKLEMPQINSGIAGVPWKETER
VLEEFSGDMSFTVYQ
Ligand information
Ligand IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain6lfu Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lfu Expanding the Substrate Specificity of Macro Domains toward 3''-Isomer of O-Acetyl-ADP-ribose
Resolution3.123 Å
Binding residue
(original residue number in PDB)		S24 C25 N26 S84 G87 P145 Q146 I147 N148 S149 G150 I151 A152
Binding residue
(residue number reindexed from 1)		S23 C24 N25 S83 G86 P134 Q135 I136 N137 S138 G139 I140 A141
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.84: ADP-ribose 1''-phosphate phosphatase.
3.2.2.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0047407 ADP-ribosyl-[dinitrogen reductase] hydrolase activity
Biological Process
GO:0006388 tRNA splicing, via endonucleolytic cleavage and ligation
GO:0140291 peptidyl-glutamate ADP-deribosylation
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6lfu, PDBe:6lfu, PDBj:6lfu
PDBsum6lfu
PubMed
UniProtP38218|POA1_YEAST ADP-ribose 1''-phosphate phosphatase (Gene Name=POA1)

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