Structure of PDB 1g9q Chain B Binding Site BS02

Receptor Information
>1g9q Chain B (length=202) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTFGKNDVEIIARETLYRGFFSLDLYRFRHRLFNGQMSHEVRREIFERG
HAAVLLPFDPVRDEVVLIEQIRIAAYDTSETPWLLEMVAGMIEEGESVED
VARREAIEEAGLIVKRTKPVLSFLASPGGTSERSSIMVGEVDATTASGIH
GLADENEDIRVHVVSREQAYQWVEEGKIDNAASVIALQWLQLHHQALKNE
WA
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 chain1g9q Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g9q The structure of ADP-ribose pyrophosphatase reveals the structural basis for the versatility of the Nudix family.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F28 F29 R56 R79 G97 M98 E139 N163
Binding residue
(residue number reindexed from 1)		F21 F22 R49 R72 G90 M91 E132 N156
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.13: ADP-ribose diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
GO:0019144 ADP-sugar diphosphatase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047631 ADP-ribose diphosphatase activity
Biological Process
GO:0006753 nucleoside phosphate metabolic process
GO:0009408 response to heat
GO:0019693 ribose phosphate metabolic process
Cellular Component
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:1g9q, PDBe:1g9q, PDBj:1g9q
PDBsum1g9q
PubMed11323725
UniProtQ93K97|ADPP_ECOLI ADP-ribose pyrophosphatase (Gene Name=nudF)

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