CodeCFF
NameCaffeine
Synonyms3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
Identifier1,3,7-trimethylpurine-2,6-dione
FormulaC8 H10 N4 O2
Molecular Weight194.191
SMILESCn1cnc2c1C(=O)N(C(=O)N2C)C
PubChem2519
Formal Charge0
Total Atoms24
Total Chiral Atoms0
Total Bonds25
Total Aromatic Bonds10
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3RFM A Nucleotide Adenosine A2A Homo sapiens Caffeine - - 3.6 2011-09-07 10.1016/j.str.2011.06.014

A 2D representation of the interactions of CFF in 3RFM
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
R:R:F168 R:R:I66 5.02 1 Yes No 4 4 1 2
R:R:F168 R:R:M177 4.98 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 30.98 1 Yes Yes 0 4 0 1
R:R:M177 R:R:V172 3.04 1 Yes No 6 3 1 2
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 5.81 1 No Yes 5 6 2 2
R:R:M177 R:R:N181 4.21 1 Yes No 6 5 1 2
L:L:?1 R:R:M177 3.08 1 Yes Yes 0 6 0 1
R:R:A273 R:R:L249 4.73 0 No No 6 5 2 1
L:L:?1 R:R:L249 9.05 1 Yes No 0 5 0 1
L:L:?1 R:R:N253 3.99 1 Yes No 0 5 0 1
L:L:?1 R:R:M270 7.19 1 Yes No 0 4 0 1
R:R:H278 R:R:I274 5.3 2 Yes No 6 4 2 1
L:L:?1 R:R:I274 18.67 1 Yes No 0 4 0 1
R:R:I252 R:R:M270 2.92 0 No No 5 4 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
R:R:E169 R:R:F168 1.17 1 No Yes 3 4 2 1
StatisticsValue
Average Number Of Links6.00
Average Number Of Links With An Hub2.00
Average Interaction Strength12.16
Average Nodes In Shell16.00
Average Hubs In Shell5.00
Average Links In Shell17.00
Average Links Mediated by Hubs In Shell15.00
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
5MZP A Nucleotide Adenosine A2A Homo sapiens Caffeine Na - 2.1 2017-07-26 10.1016/j.str.2017.06.012

A 2D representation of the interactions of CFF in 5MZP
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
R:R:I274 R:R:Y9 4.84 0 No Yes 4 5 1 2
R:R:F168 R:R:V172 14.42 0 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 0 Yes Yes 4 6 1 2
L:L:?2 R:R:F168 51.34 0 Yes Yes 0 4 0 1
R:R:M174 R:R:N253 8.41 0 No No 4 5 2 1
L:L:?2 R:R:L249 14.08 0 Yes No 0 5 0 1
L:L:?2 R:R:N253 7.98 0 Yes No 0 5 0 1
R:R:H278 R:R:I274 3.98 2 Yes No 6 4 2 1
L:L:?2 R:R:I274 12.45 0 Yes No 0 4 0 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links4.00
Average Number Of Links With An Hub1.00
Average Interaction Strength21.46
Average Nodes In Shell12.00
Average Hubs In Shell5.00
Average Links In Shell11.00
Average Links Mediated by Hubs In Shell9.00
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 Links5.00
Average Number Of Links With An Hub1.50
Average Interaction Strength16.81
Average Nodes In Shell14.00
Average Hubs In Shell5.00
Average Links In Shell14.00
Average Links Mediated by Hubs In Shell12.00

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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 🔍)