Structure of PDB 8jka Chain A Binding Site BS03
Receptor Information
>8jka Chain A (length=194) Species:
170187
(Streptococcus pneumoniae TIGR4) [
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SYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKA
SLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQE
DLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVARE
IASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLK
Ligand information
Ligand ID
AMP
InChI
InChI=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
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
8jka Chain A Residue 404 [
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Receptor-Ligand Complex Structure
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PDB
8jka
Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Resolution
2.25 Å
Binding residue
(original residue number in PDB)
N88 H91 H117 T118 D135 T168 L172 P178 Y180 T183
Binding residue
(residue number reindexed from 1)
N87 H90 H116 T117 D134 T167 L171 P177 Y179 T182
Annotation score
4
Enzymatic activity
Enzyme Commision number
3.6.1.41
: bis(5'-nucleosyl)-tetraphosphatase (symmetrical).
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0005515
protein binding
GO:0046872
metal ion binding
View graph for
Molecular Function
External links
PDB
RCSB:8jka
,
PDBe:8jka
,
PDBj:8jka
PDBsum
8jka
PubMed
38701795
UniProt
A0A0H2URF8
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