Structure of PDB 6lfr Chain A Binding Site BS01

Receptor Information
>6lfr Chain A (length=166) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNITYVKGNILKPKSYARILIHSCNCNGSWGGGIAYQLALRYPKAEKDYV
EVCEKYGSNLLGKCILLPSYENSDLLICCLFTSSFGGSSHGEKQSILNYT
KLALDKLKTFREAIGDYLNGHIKYPIGEYKLEMPQINSGIFGVPWKETER
VLEEFSGDMSFTVYQL
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 chain6lfr 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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PDB6lfr Expanding the Substrate Specificity of Macro Domains toward 3''-Isomer of O-Acetyl-ADP-ribose
Resolution1.78 Å
Binding residue
(original residue number in PDB)		N10 I11 S24 N26 G33 G34 I35 A36 Q38 P145 Q146 N148 G150 I151 F152 L177
Binding residue
(residue number reindexed from 1)		N9 I10 S23 N25 G32 G33 I34 A35 Q37 P134 Q135 N137 G139 I140 F141 L166
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:6lfr, PDBe:6lfr, PDBj:6lfr
PDBsum6lfr
PubMed
UniProtP38218|POA1_YEAST ADP-ribose 1''-phosphate phosphatase (Gene Name=POA1)

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