Structure of PDB 9b20 Chain B Binding Site BS02

Receptor Information
>9b20 Chain B (length=200) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFSKNDVEIIARETLYRGFFSLDLYRFRHRLFNGGMSGEITREIFERGHA
AVLLPFDPVRDEVVLVEQIRIAAYDTSESPWLLEMVAGMIEAGETVEDVA
RREALEEAGLEVGRTKPILSYLASPGGTSERLSILVGEVDASTAKGIHGL
AEENEDIRVHVVSREQAYQWVEEGKIDNAASVIALQWLQLHYHNLRNEWT
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 B 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 M98 E162 E164
Binding residue
(residue number reindexed from 1)		F19 F20 M89 E153 E155
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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