CodeTEP
NameTheophylline
SynonymsTheophylline sodium glycinate
Identifier1,3-dimethyl-7H-purine-2,6-dione
FormulaC7 H8 N4 O2
Molecular Weight180.164
SMILESCN1c2c([nH]cn2)C(=O)N(C1=O)C
PubChem2153
Formal Charge0
Total Atoms21
Total Chiral Atoms0
Total Bonds22
Total Aromatic Bonds10
Networks3
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This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5MZJ A Nucleotide Adenosine A2A Homo sapiens Theophylline Na - 2 2017-07-26 10.1016/j.str.2017.06.012

A 2D representation of the interactions of TEP in 5MZJ
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 3.63 0 No Yes 4 5 1 2
R:R:F168 R:R:V172 15.73 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 48.97 0 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 5.41 1 Yes Yes 3 4 1 2
R:R:E169 R:R:T256 5.64 1 Yes No 3 4 1 2
R:R:E169 R:R:H264 11.08 1 Yes No 3 2 1 2
L:L:?2 R:R:E169 6.03 0 Yes Yes 0 3 0 1
R:R:M174 R:R:N253 9.82 1 Yes No 4 5 2 1
R:R:M174 R:R:T256 4.52 1 Yes No 4 4 2 2
R:R:M177 R:R:N253 4.21 1 Yes No 6 5 2 1
L:L:?2 R:R:L249 16.8 0 Yes No 0 5 0 1
L:L:?2 R:R:N253 11.46 0 Yes No 0 5 0 1
R:R:H264 R:R:T256 9.58 1 No No 2 4 2 2
R:R:H278 R:R:I274 3.98 3 Yes No 6 4 2 1
L:L:?2 R:R:I274 7.58 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 Links5.00
Average Number Of Links With An Hub2.00
Average Interaction Strength18.17
Average Nodes In Shell15.00
Average Hubs In Shell7.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell16.00
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
8A2O A Nucleotide Adenosine A2A Homo Sapiens Theophylline Na - 3.45 2023-08-30 10.1107/S1600576723006428

A 2D representation of the interactions of TEP in 8A2O
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:V172 11.8 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 1 Yes Yes 4 6 1 2
L:L:?1 R:R:F168 51.74 0 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 6.77 12 Yes No 3 4 1 2
R:R:E169 R:R:T256 4.23 12 Yes No 3 4 1 2
R:R:E169 R:R:H264 8.62 12 Yes No 3 2 1 2
L:L:?1 R:R:E169 5.03 0 Yes Yes 0 3 0 1
R:R:M177 R:R:V172 3.04 1 Yes No 6 3 2 2
R:R:M174 R:R:N253 9.82 0 No No 4 5 2 1
R:R:M177 R:R:N253 4.21 1 Yes No 6 5 2 1
R:R:A273 R:R:L249 3.15 0 No No 6 5 2 1
L:L:?1 R:R:L249 11.55 0 Yes No 0 5 0 1
L:L:?1 R:R:N253 10.42 0 Yes No 0 5 0 1
R:R:H264 R:R:T256 9.58 12 No No 2 4 2 2
L:L:?1 R:R:M270 3.22 0 Yes No 0 4 0 1
R:R:H278 R:R:I274 5.3 3 Yes No 6 4 2 1
L:L:?1 R:R:I274 3.25 0 Yes No 0 4 0 1
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
StatisticsValue
Average Number Of Links6.00
Average Number Of Links With An Hub2.00
Average Interaction Strength14.20
Average Nodes In Shell15.00
Average Hubs In Shell5.00
Average Links In Shell18.00
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
8PWN A Nucleotide Adenosine A2A Homo sapiens Theophylline - - 2.75 2023-10-25 10.1038/s42004-023-01014-0

A 2D representation of the interactions of TEP in 8PWN
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 6.04 0 No Yes 4 5 1 2
R:R:F168 R:R:V172 11.8 0 Yes No 4 3 1 2
R:R:F168 R:R:M177 6.22 0 Yes Yes 4 6 1 2
L:L:?1 R:R:F168 55.44 0 Yes Yes 0 4 0 1
R:R:E169 R:R:M174 5.41 4 Yes Yes 3 4 1 2
R:R:E169 R:R:T256 4.23 4 Yes No 3 4 1 2
R:R:E169 R:R:H264 12.31 4 Yes No 3 2 1 2
L:L:?1 R:R:E169 6.03 0 Yes Yes 0 3 0 1
R:R:M174 R:R:N253 7.01 4 Yes No 4 5 2 1
R:R:M174 R:R:T256 4.52 4 Yes No 4 4 2 2
R:R:M177 R:R:N253 4.21 2 Yes No 6 5 2 1
L:L:?1 R:R:L249 15.75 0 Yes No 0 5 0 1
L:L:?1 R:R:N253 10.42 0 Yes No 0 5 0 1
R:R:H264 R:R:T256 12.32 4 No No 2 4 2 2
R:R:H278 R:R:I274 3.98 5 Yes No 6 4 2 1
L:L:?1 R:R:I274 6.5 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 Links5.00
Average Number Of Links With An Hub2.00
Average Interaction Strength18.83
Average Nodes In Shell15.00
Average Hubs In Shell7.00
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell16.00
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 Links5.33
Average Number Of Links With An Hub2.00
Average Interaction Strength17.07
Average Nodes In Shell15.00
Average Hubs In Shell6.33
Average Links In Shell18.00
Average Links Mediated by Hubs In Shell15.67

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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 🔍)