Structure of PDB 5t3o Chain A Binding Site BS01

Receptor Information
>5t3o Chain A (length=307) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGD
VFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDA
PRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIA
NYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVR
VRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVY
VGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGE
SVSSLFT
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 chain5t3o Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5t3o Crystal structure of recombinant phosphoribosylpyrophosphate synthetase 2 from Thermus thermophilus HB27 complexed with ADP and sulfate ions.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R97 S98 D102 H131 R196
Binding residue
(residue number reindexed from 1)		R94 S95 D99 H128 R193
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.6.1: ribose-phosphate diphosphokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004749 ribose phosphate diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006015 5-phosphoribose 1-diphosphate biosynthetic process
GO:0006164 purine nucleotide biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0002189 ribose phosphate diphosphokinase complex
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5t3o, PDBe:5t3o, PDBj:5t3o
PDBsum5t3o
PubMed28580926
UniProtQ5SHU3

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