Structure of PDB 2fqw Chain A Binding Site BS01

Receptor Information
>2fqw 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 IDNOS
InChIInChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChIKeyUGQMRVRMYYASKQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O
OpenEye OEToolkits 2.0.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O
FormulaC10 H12 N4 O5
NameINOSINE
ChEMBLCHEMBL1556
DrugBankDB04335
ZINCZINC000008855117
PDB chain2fqw 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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PDB2fqw 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
Resolution1.71 Å
Binding residue
(original residue number in PDB)		D27 F36 D108 M158 F186 V210 G212 D238 K260
Binding residue
(residue number reindexed from 1)		D10 F19 D91 M141 F169 V193 G195 D221 K243
Annotation score4
Binding affinityMOAD: Kd=210nM
PDBbind-CN: -logKd/Ki=6.68,Kd=210nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0005886 plasma membrane

View graph for
Cellular Component
External links
PDB RCSB:2fqw, PDBe:2fqw, PDBj:2fqw
PDBsum2fqw
PubMed16418175
UniProtP29724|TMPC_TREPA Membrane lipoprotein TmpC (Gene Name=tmpC)

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