CodeXS0
NameNamodenoson
Synonyms(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide; CF102; Cl-IB-MECA
Identifier
FormulaC18 H18 Cl I N6 O4
Molecular Weight544.731
SMILES
PubChem3035850
Formal Charge0
Total Atoms48
Total Chiral Atoms4
Total Bonds51
Total Aromatic Bonds16
Networks4
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This ligand is also present in the following 4 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8X17 A Nucleotide Adenosine A3A Homo Sapiens Namodenoson - Gi1/Beta1/Gamma2 3.19 2024-04-24 doi.org/10.1038/s41467-024-47207-6

A 2D representation of the interactions of XS0 in 8X17
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
L:L:?1 R:R:L91 5.45 1 Yes Yes 0 4 0 1
L:L:?1 R:R:T94 13.55 1 Yes No 0 6 0 1
L:L:?1 R:R:Q167 3.5 1 Yes No 0 5 0 1
L:L:?1 R:R:F168 47.99 1 Yes Yes 0 5 0 1
L:L:?1 R:R:V169 4.89 1 Yes No 0 4 0 1
L:L:?1 R:R:M177 8.36 1 Yes Yes 0 5 0 1
L:L:?1 R:R:L246 7.27 1 Yes No 0 6 0 1
L:L:?1 R:R:N250 5.41 1 Yes No 0 5 0 1
L:L:?1 R:R:L264 11.82 1 Yes No 0 4 0 1
L:L:?1 R:R:I268 15.94 1 Yes Yes 0 5 0 1
L:L:?1 R:R:H272 9.29 1 Yes Yes 0 7 0 1
R:R:E19 R:R:Y15 17.96 1 Yes Yes 5 4 2 2
R:R:I268 R:R:Y15 6.04 1 Yes Yes 5 4 1 2
R:R:E19 R:R:H272 12.31 1 Yes Yes 5 7 2 1
R:R:H272 R:R:V65 4.15 1 Yes Yes 7 7 1 2
R:R:F168 R:R:T87 3.89 1 Yes Yes 5 4 1 2
R:R:M172 R:R:T87 9.03 1 Yes Yes 4 4 2 2
R:R:L91 R:R:M172 5.65 1 Yes Yes 4 4 1 2
R:R:L91 R:R:Y176 3.52 1 Yes Yes 4 6 1 2
R:R:L91 R:R:M177 8.48 1 Yes Yes 4 5 1 1
R:R:T94 R:R:W243 4.85 0 No Yes 6 8 1 2
R:R:F168 R:R:M172 8.71 1 Yes Yes 5 4 1 2
R:R:F168 R:R:M177 7.46 1 Yes Yes 5 5 1 1
R:R:M174 R:R:N250 7.01 0 No No 3 5 2 1
R:R:M177 R:R:N250 4.21 1 Yes No 5 5 1 1
R:R:I268 R:R:L246 5.71 1 Yes No 5 6 1 1
R:R:H272 R:R:I268 5.3 1 Yes Yes 7 5 1 1
R:R:H272 R:R:S271 4.18 1 Yes No 7 7 1 2
R:R:Q167 R:R:S165 2.89 0 No No 5 5 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub5.00
Average Interaction Strength12.13
Average Nodes In Shell22.00
Average Hubs In Shell13.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell27.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8YH6 A Nucleotide Adenosine A3A Homo Sapiens Namodenoson - Gi1/Beta1/Gamma2 3.62 2024-11-06 doi.org/10.1038/s41467-024-53473-1

A 2D representation of the interactions of XS0 in 8YH6
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
L:L:?1 R:R:L91 5.45 1 Yes Yes 0 4 0 1
L:L:?1 R:R:T94 5.81 1 Yes Yes 0 6 0 1
L:L:?1 R:R:F168 39.19 1 Yes No 0 5 0 1
L:L:?1 R:R:R169 10.37 1 Yes No 0 4 0 1
L:L:?1 R:R:M174 8.36 1 Yes No 0 3 0 1
L:L:?1 R:R:M177 4.64 1 Yes Yes 0 5 0 1
L:L:?1 R:R:W243 3.74 1 Yes Yes 0 8 0 1
L:L:?1 R:R:L246 9.09 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N250 15.33 1 Yes No 0 5 0 1
L:L:?1 R:R:L253 10 1 Yes No 0 4 0 1
L:L:?1 R:R:L264 11.82 1 Yes No 0 4 0 1
L:L:?1 R:R:I268 9.37 1 Yes Yes 0 5 0 1
L:L:?1 R:R:H272 5.91 1 Yes No 0 7 0 1
R:R:E19 R:R:Y15 7.86 1 Yes Yes 5 4 2 2
R:R:I268 R:R:Y15 13.3 1 Yes Yes 5 4 1 2
R:R:E19 R:R:I268 4.1 1 Yes Yes 5 5 2 1
R:R:E19 R:R:H272 16 1 Yes No 5 7 2 1
R:R:T94 R:R:V61 3.17 1 Yes No 6 8 1 2
R:R:H95 R:R:L91 3.86 1 Yes Yes 6 4 2 1
R:R:L91 R:R:Y176 7.03 1 Yes Yes 4 6 1 2
R:R:L91 R:R:M177 4.24 1 Yes Yes 4 5 1 1
R:R:H95 R:R:T94 4.11 1 Yes Yes 6 6 2 1
R:R:T94 R:R:W243 3.64 1 Yes Yes 6 8 1 1
R:R:F239 R:R:I98 7.54 1 Yes No 8 8 2 2
R:R:I98 R:R:W243 10.57 1 No Yes 8 8 2 1
R:R:M151 R:R:R169 4.96 0 No No 4 4 2 1
R:R:F168 R:R:M172 6.22 1 No Yes 5 4 1 2
R:R:F168 R:R:M177 8.71 1 No Yes 5 5 1 1
R:R:M174 R:R:R169 8.69 1 No No 3 4 1 1
R:R:M172 R:R:Y176 5.99 1 Yes Yes 4 6 2 2
R:R:M172 R:R:M177 2.89 1 Yes Yes 4 5 2 1
R:R:M174 R:R:Y254 4.79 1 No Yes 3 4 1 2
R:R:M177 R:R:Y176 4.79 1 Yes Yes 5 6 1 2
R:R:I186 R:R:W243 3.52 0 No Yes 7 8 2 1
R:R:F239 R:R:W243 11.02 1 Yes Yes 8 8 2 1
R:R:F239 R:R:N274 3.62 1 Yes Yes 8 9 2 2
R:R:S271 R:R:W243 11.12 0 No Yes 7 8 2 1
R:R:N274 R:R:W243 4.52 1 Yes Yes 9 8 2 1
R:R:G267 R:R:L246 5.13 0 No Yes 6 6 2 1
R:R:I268 R:R:L246 2.85 1 Yes Yes 5 6 1 1
R:R:L246 R:R:S271 6.01 1 Yes No 6 7 1 2
R:R:I249 R:R:L253 2.85 1 Yes No 5 4 2 1
R:R:I249 R:R:V259 7.68 1 Yes Yes 5 4 2 2
R:R:I249 R:R:L264 2.85 1 Yes No 5 4 2 1
R:R:L253 R:R:V259 4.47 1 No Yes 4 4 1 2
R:R:L264 R:R:Q261 7.99 0 No No 4 2 1 2
R:R:H272 R:R:I268 6.63 1 No Yes 7 5 1 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.70
Average Nodes In Shell31.00
Average Hubs In Shell17.00
Average Links In Shell47.00
Average Links Mediated by Hubs In Shell44.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links12.50
Average Number Of Links With An Hub5.50
Average Interaction Strength11.07
Average Nodes In Shell27.00
Average Hubs In Shell14.75
Average Links In Shell38.50
Average Links Mediated by Hubs In Shell35.25

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)