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Structure of PDB 2fqy Chain A Binding Site BS01

Receptor Information
>2fqy Chain A (length=316) Species: 160 (Treponema pallidum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GDFVVGMVTDSGDIDDKSFNQQVWEGISRFAQENNAKCKYVTASTDAEYV
PSLSAFADENMGLVVACGSFLVEAVIETSARFPKQKFLVIDAVVQDRDNV
VSAVFGQNEGSFLVGVAAALKAKEAGKSAVGFIVGMELGMMPLFEAGFEA
GVKAVDPDIQVVVEVANTFSDPQKGQALAAKLYDSGVNVIFQVAGGTGNG
VIKEARDRRLNGQDVWVIGVDRDQYMDGVYDGSKSVVLTSMVKRADVAAE
RISKMAYDGSFPGGQSIMFGLEDKAVGIPEENPNLSSAVMEKIRSFEEKI
VSKEIVVPVRSARMMN
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain2fqy Chain A Residue 400 [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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PDB2fqy The PnrA (Tp0319; TmpC) lipoprotein represents a new family of bacterial purine nucleoside receptor encoded within an ATP-binding cassette (ABC)-like operon in Treponema pallidum
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D27 S28 F36 D108 M158 F186 V210 G212 V237 D238 K260
Binding residue
(residue number reindexed from 1)		D10 S11 F19 D91 M141 F169 V193 G195 V220 D221 K243
Annotation score4
Binding affinityMOAD: Kd=270nM
PDBbind-CN: -logKd/Ki=6.57,Kd=270nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005886 plasma membrane

View graph for
Cellular Component
External links
PDB RCSB:2fqy, PDBe:2fqy, PDBj:2fqy
PDBsum2fqy
PubMed16418175
UniProtP29724|TMPC_TREPA Membrane lipoprotein TmpC (Gene Name=tmpC)

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