Structure of PDB 6lfu Chain B Binding Site BS02

Receptor Information
>6lfu Chain B (length=160) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNITYVKGNILKPKSYARILIHSCNCNGSWGGGIAYQLALRYPKAEKDYV
EVCEKYGSNLLGKCILLPSYENSDLLICCLFTSSFGEKQSILNYTKLALD
KLKTFREIGDYLNGHIKYPIGEYKLEMPQINSGIAGVPWKETERVLEEFS
GDMSFTVYQL
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 B 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)		L12 N26 I35 G87 P145 Q146 N148 S149 G150 I151 A152 L177
Binding residue
(residue number reindexed from 1)		L11 N25 I34 G86 P128 Q129 N131 S132 G133 I134 A135 L160
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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