Structure of PDB 9b20 Chain A Binding Site BS01

Receptor Information
>9b20 Chain A (length=195) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGITFSKNDVEIIARETLYRGFFSLDLYRFRHRLFNGGMSGEITREIFER
GHAAVLLPFDPVRDEVVLVEQIRIAAYDTSESPWLLEMVAGMIEAGETVE
DVARREALEEAGLEVGRTKPILSYLASPGGTSERLSILVGEVDASTAKED
IRVHVVSREQAYQWVEEGKIDNAASVIALQWLQLHYHNLRNEWTK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain9b20 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9b20 Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (AMP bound)
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F28 F29 R79
Binding residue
(residue number reindexed from 1)		F22 F23 R73
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.13: ADP-ribose diphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016787 hydrolase activity
GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
GO:0019144 ADP-sugar diphosphatase activity
GO:0046872 metal ion binding
GO:0047631 ADP-ribose diphosphatase activity
Biological Process
GO:0006753 nucleoside phosphate metabolic process
GO:0019693 ribose phosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:9b20, PDBe:9b20, PDBj:9b20
PDBsum9b20
PubMed
UniProtA0A0H3GVQ7

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