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Structure of PDB 8yt5 Chain A Binding Site BS01

Receptor Information
>8yt5 Chain A (length=194) Species: 170187 (Streptococcus pneumoniae TIGR4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYQDYINCSREALLEKMAELLPEKRLTHCLGVERAAMELAQRFGVDVEKA
SLAGLLHDYAKKLSDQEFLVLIDRYQLDPDLKNWGNNVWHGMVGIYKIQE
DLDLHDSEILRAIEIHTVGAGQMTDLDKVIYVADYIEHNRAFPGVDVARE
IASLSLNKAVAYETARTVEYLAHQGFPIYPQTLETYNAFVHYLK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8yt5 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8yt5 Structural and biochemical characterization of a nucleotide hydrolase from Streptococcus pneumonia.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R26 H29 D59 K62 N88 H91 H117 T118 D135 L172 P178 Y180 T183
Binding residue
(residue number reindexed from 1)		R25 H28 D58 K61 N87 H90 H116 T117 D134 L171 P177 Y179 T182
Annotation score5
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

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Molecular Function
External links

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