Color ConSurf Grade
      No Conservation data available
      1
      2
      3
      4
      5
      6
      7
      8
      9

Index: hub id, click on each number to highlight the corresponding hub in the 3D visualization.

Hub: the hub being considered.

Avg Int. Strength: the average interaction strength of all the links of the corresponding hub.

Num Of Links: the number of links of the corresponding hub.

Community: the id of the community the link belong to, otherwise 0.

ConSurf: this column reports the ConSurf conservation grades of each hub.

   

Color ConSurf Grade
      No Conservation data available
      1
      2
      3
      4
      5
      6
      7
      8
      9

Index: link id, click on each number to highlight the corresponding link in the 3D visualization.

Node1 Node2: the two nodes of the corresponding link.

Recurrence: the relative Recurrence in the pool of shortest paths.

Int. Strength: the interaction strength between the two nodes.

Hub1?, Hub2?: "Yes" if the corresponding node has more than 3 links, otherwise "No".

Community: the id of the community the link belong to, otherwise 0.

ConSurf1, ConSurf2: these columns report the ConSurf conservation grades of the two nodes involved in a link.

Download PSN data

2D representation of the global metapath, ligand(s) interactions and
histograms of path distribution according to several parameters
(click on the image to enlarge it 🔍):

A 2D representation of the global communication in the network.

ConSurf Conservation Grade (See documentation): 

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

Number of shortest communication paths as a function of the average residue correlation.

Number of shortest communication paths as a function of the average interaction strength of their links.

Number of shortest communication paths as a function of the % of hub nodes in each path.

Number of shortest communication paths as a function of the number of nodes in each path.

Number of shortest communication paths as a function of the % of correlated nodes in each path.


2D representation of the interactions of this orthosteric/allosteric ligand.


Links and nodes colored according to ConSurf Conservation Grade (See documentation): 

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

Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:E13 R:R:Y9 17.96 1 Yes Yes 6 5 2 1
R:R:S67 R:R:Y9 5.09 1 No Yes 3 5 1 1
R:R:Y271 R:R:Y9 14.89 0 No Yes 3 5 2 1
L:L:?1 R:R:Y9 6.95 1 Yes Yes 0 5 0 1
R:R:E13 R:R:H278 13.54 1 Yes Yes 6 6 2 2
R:R:A59 R:R:V84 3.39 0 No No 6 6 2 1
L:L:?1 R:R:S67 5.66 1 Yes No 0 3 0 1
L:L:?1 R:R:V84 4.01 1 Yes No 0 6 0 1
R:R:G136 R:R:L85 3.42 0 No Yes 6 4 2 1
R:R:L85 R:R:Y176 3.52 1 Yes Yes 4 6 1 2
R:R:L85 R:R:M177 4.24 1 Yes Yes 4 6 1 1
R:R:L85 R:R:N181 6.87 1 Yes No 4 5 1 2
L:L:?1 R:R:L85 5.96 1 Yes Yes 0 4 0 1
R:R:F168 R:R:V172 14.42 1 Yes No 4 3 1 2
R:R:F168 R:R:M177 7.46 1 Yes Yes 4 6 1 1
L:L:?1 R:R:F168 26.9 1 Yes Yes 0 4 0 1
R:R:M174 R:R:N253 9.82 0 No No 4 5 2 1
R:R:M177 R:R:Y176 3.59 1 Yes Yes 6 6 1 2
R:R:N181 R:R:Y176 8.14 1 No Yes 5 6 2 2
L:L:?1 R:R:M177 6.09 1 Yes Yes 0 6 0 1
R:R:H250 R:R:N181 3.83 1 Yes No 6 5 1 2
R:R:F182 R:R:V186 3.93 1 Yes No 5 7 2 2
R:R:F182 R:R:H250 26.02 1 Yes Yes 5 6 2 1
R:R:H250 R:R:V186 6.92 1 Yes No 6 7 1 2
R:R:F242 R:R:W246 17.04 1 Yes Yes 9 8 2 1
R:R:F242 R:R:N280 9.67 1 Yes Yes 9 9 2 2
R:R:S277 R:R:W246 12.36 0 No Yes 7 8 2 1
R:R:N280 R:R:W246 4.52 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W246 8.59 1 Yes Yes 0 8 0 1
R:R:A273 R:R:L249 4.73 0 No No 6 5 2 1
R:R:I274 R:R:L249 4.28 1 No No 4 5 1 1
L:L:?1 R:R:L249 11.93 1 Yes No 0 5 0 1
L:L:?1 R:R:H250 6.23 1 Yes Yes 0 6 0 1
L:L:?1 R:R:N253 10.36 1 Yes No 0 5 0 1
R:R:H278 R:R:I274 3.98 1 Yes No 6 4 2 1
L:L:?1 R:R:I274 16.15 1 Yes No 0 4 0 1
R:R:H278 R:R:S277 4.18 1 Yes No 6 7 2 2
R:R:A81 R:R:F168 2.77 0 No Yes 5 4 2 1
R:R:A88 R:R:W246 2.59 0 No Yes 6 8 2 1

Location and physicochemical properties of the interaction partners of this ligand

Interactions of this ligand

Similarities between the interactions of this ligand and those of other networks

PDB Summary
PDB 8CIC
Class A
SubFamily Nucleotide
Type Adenosine
SubType A2A
Species Homo sapiens
Ligand Etrumadenant
Other Ligand(s) Na
Protein Partners -
PDB Resolution 2.1
Date 2023-05-31
D.O.I. 10.1038/s42004-023-00894-6
Net Summary
Imin 3.26
Number of Linked Nodes 268
Number of Links 306
Number of Hubs 40
Number of Links mediated by Hubs 147
Number of Communities 10
Number of Nodes involved in Communities 75
Number of Links involved in Communities 100
Path Summary
Number Of Nodes in MetaPath 72
Number Of Links MetaPath 71
Number of Shortest Paths 54642
Length Of Smallest Path 3
Average Path Length 15.8976
Length of Longest Path 39
Minimum Path Strength 1.485
Average Path Strength 6.52332
Maximum Path Strength 21.525
Minimum Path Correlation 0.7
Average Path Correlation 0.924214
Maximum Path Correlation 0.99
Minimum % Of Corr. Nodes 3.33333
Average % Of Corr. Nodes 45.3363
Maximum % Of Corr. Nodes 100
Minimum Path Hubs % 0
Average Path Hubs % 42.5117
Maximum Path Hubs % 100
AnnotationTypeLinks
Gene OntologyMolecular Function
Gene OntologyBiological Process
Gene OntologyCellular Component
SCOP2Domain Identifier
SCOP2Family Identifier
Membrane Protein Annotations-• Orientations of Proteins in Membranes database (OPM)   • Protein Data Bank of Transmembrane Proteins (PDBTM)   • MemProtMD


Details about the values in these tables can be found in the corresponding documentation page .
CodeNA
PDB ResiduesI:I:?1
Environment DetailsOpen EMBL-EBI Page
CodeNA
NameSODIUM ION
Synonyms
Identifiersodium(+1) cation
FormulaNa
Molecular Weight22.99
SMILES[Na+]
PubChem
Formal Charge1
Total Atoms1
Total Chiral Atoms0
Total Bonds0
Total Aromatic Bonds0

CodeU30
PDB ResiduesL:L:?1
Environment DetailsOpen EMBL-EBI Page
CodeU30
NameEtrumadenant
SynonymsEtrumadenant
Identifier3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
FormulaC23 H22 N8 O
Molecular Weight426.474
SMILESCc1c(cccc1c2cc(nc(n2)N)c3cn(nn3)Cc4cccc(n4)C(C)(C)O)C#N
PubChem135242184
Formal Charge0
Total Atoms54
Total Chiral Atoms0
Total Bonds57
Total Aromatic Bonds23

PDBsumOpen PDBsum Page
ChainR
ProteinReceptor
UniProtP29274
Sequence
>8CIC_Chain_R
PIMGSSVYI TVELAIAVL AILGNVLVC WAVWLNSNL QNVTNYFVV 
SLAAADILV GVLAIPFAI TISTGFCAA CHGCLFIAC FVLVLAQSS 
IFSLLAIAI DRYIAIAIP LRYNGLVTG TRAAGIIAI CWVLSFAIG 
LTPMLGWNN CGQPKEGKA HSQGCGEGQ VACLFEDVV PMNYMVYFN 
FFACVLVPL LLMLGVYLR IFAAARRQL ERARSTLQK EVHAAKSAA 
IIAGLFALC WLPLHIINC FTFFCPDCS HAPLWLMYL AIVLSHTNS 
VVNPFIYAY RIREFRQTF RKIIRS


Click on each residue to open a popup with some information about it.

ConSurf Conservation Grade (See documentation): 

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



This network is also present in following consensuses:
IdComponents
a2a_off_allo6ZDR-A2A-HMS1413f12-Na
6GT3-A2A-Imaradenant-Na
8CU7-A2A-LJ-4517-Na
5OLV-A2A-LUAA41063-Na
5N2R-A2A-PubChem 92460631; psb36-Na
5MZJ-A2A-Theophylline-Na
5OLO-A2A-Tozadenant-Na
5OLH-A2A-Vipadenant-Na
5NM4-A2A-ZM241385-Na
8GNE-A2A-KW-6356-Na
8JWZ-A2A-AB928-Na
5MZP-A2A-Caffeine-Na
8CIC-A2A-Etrumadenant-Na

This receptor, from the same or other species and bound to the same or other ligands, is also present in the following networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
2YDOANucleotideAdenosineA2AHomo sapiensAdenosine--32011-05-1810.1038/nature10136
2YDVANucleotideAdenosineA2AHomo sapiensNECA--2.62011-05-1810.1038/nature10136
3EMLANucleotideAdenosineA2AHomo sapiensZM241385--2.62008-10-1410.1126/science.1164772
3PWHANucleotideAdenosineA2AHomo sapiensZM241385--3.32011-09-0710.1016/j.str.2011.06.014
3QAKANucleotideAdenosineA2AHomo sapiensUK-432097--2.712011-03-0910.1126/science.1202793
3REYANucleotideAdenosineA2AHomo sapiensPubChem 5697--3.312011-09-0710.1016/j.str.2011.06.014
3RFMANucleotideAdenosineA2AHomo sapiensCaffeine--3.62011-09-0710.1016/j.str.2011.06.014
3UZAANucleotideAdenosineA2AHomo sapiensGTPL9236--3.272012-03-2110.1021/jm201376w
3UZCANucleotideAdenosineA2AHomo sapiensPubChem 135566609--3.342012-03-2110.1021/jm201376w
3VG9ANucleotideAdenosineA2AHomo sapiensZM241385Antibody-2.72012-02-0110.1038/nature10750
3VGAANucleotideAdenosineA2AHomo sapiensZM241385Antibody-3.12012-02-0110.1038/nature10750
4EIYANucleotideAdenosineA2AHomo sapiensZM241385Na-1.82012-07-2510.1126/science.1219218
4UG2ANucleotideAdenosineA2AHomo sapiensCGS21680--2.62015-04-0810.1124/mol.114.097360
4UHRANucleotideAdenosineA2AHomo sapiensCGS21680--2.62015-04-0810.1124/mol.114.097360
5G53ANucleotideAdenosineA2AHomo sapiensNECA-Gs3.42016-08-0310.1038/nature18966
5IU4ANucleotideAdenosineA2AHomo sapiensZM241385Na-1.722016-06-2910.1021/acs.jmedchem.6b00653
5IU7ANucleotideAdenosineA2AHomo sapiensQ27456346Na-1.92016-06-2910.1021/acs.jmedchem.6b00653
5IU8ANucleotideAdenosineA2AHomo sapiensQ27456347Na-22016-06-2910.1021/acs.jmedchem.6b00653
5IUAANucleotideAdenosineA2AHomo sapiensQ27456348Na-2.22016-06-2910.1021/acs.jmedchem.6b00653
5IUBANucleotideAdenosineA2AHomo sapiensQ27456344Na-2.12016-06-2910.1021/acs.jmedchem.6b00653
5JTBANucleotideAdenosineA2AHomo sapiensZM241385--2.82017-05-3110.1126/sciadv.1602952
5K2AANucleotideAdenosineA2AHomo sapiensZM241385Na-2.52016-09-2110.1126/sciadv.1600292
5K2BANucleotideAdenosineA2AHomo sapiensZM241385Na-2.52016-09-2110.1126/sciadv.1600292
5K2CANucleotideAdenosineA2AHomo sapiensZM241385Na-1.92016-09-2110.1126/sciadv.1600292
5K2DANucleotideAdenosineA2AHomo sapiensZM241385--1.92016-09-2110.1126/sciadv.1600292
5MZJANucleotideAdenosineA2AHomo sapiensTheophyllineNa-22017-07-2610.1016/j.str.2017.06.012
5MZPANucleotideAdenosineA2AHomo sapiensCaffeineNa-2.12017-07-2610.1016/j.str.2017.06.012
5N2RANucleotideAdenosineA2AHomo sapiensPubChem 92460631; psb36Na-2.82017-07-2610.1016/j.str.2017.06.012
5NLXANucleotideAdenosineA2AHomo sapiensZM241385Na-2.142017-09-2710.1038/s41467-017-00630-4
5NM2ANucleotideAdenosineA2AHomo sapiensZM241385Na-1.952017-09-2710.1038/s41467-017-00630-4
5NM4ANucleotideAdenosineA2AHomo sapiensZM241385Na-1.72017-09-2710.1038/s41467-017-00630-4
5OLGANucleotideAdenosineA2AHomo sapiensZM241385Na-1.872018-01-1710.1038/s41598-017-18570-w
5OLHANucleotideAdenosineA2AHomo sapiensVipadenantNa-2.62018-01-1710.1038/s41598-017-18570-w
5OLOANucleotideAdenosineA2AHomo sapiensTozadenantNa-3.12018-01-1710.1038/s41598-017-18570-w
5OLVANucleotideAdenosineA2AHomo sapiensLUAA41063Na-22018-01-1710.1038/s41598-017-18570-w
5OLZANucleotideAdenosineA2AHomo sapiensPubChem 135566609Na-1.92018-01-1710.1038/s41598-017-18570-w
5OM1ANucleotideAdenosineA2AHomo sapiensPubChem 135566609Na-2.12018-01-1710.1038/s41598-017-18570-w
5OM4ANucleotideAdenosineA2AHomo sapiensPubChem 135566609Na-22018-01-1710.1038/s41598-017-18570-w
5UIGANucleotideAdenosineA2AHomo sapiensJ3.651.884G--3.52017-02-0810.1073/pnas.1621423114
5UVIANucleotideAdenosineA2AHomo sapiensZM241385--3.22017-05-2410.1107/S205225251700570X
5VRAANucleotideAdenosineA2AHomo sapiensZM241385Na-2.352017-12-1310.1038/nprot.2017.135
5WF5ANucleotideAdenosineA2AHomo sapiensUK-432097--2.62018-02-2110.1016/j.str.2017.12.013
5WF6ANucleotideAdenosineA2AHomo sapiensUK-432097--2.92018-02-2110.1016/j.str.2017.12.013
6AQFANucleotideAdenosineA2AHomo sapiensZM241385--2.512018-01-1010.1016/j.cell.2017.12.004
6GDGANucleotideAdenosineA2AHomo sapiensNECA-Gs/&β;1/&γ;14.112018-05-1610.7554/eLife.35946
6GT3ANucleotideAdenosineA2AHomo sapiensImaradenantNa-22019-06-2610.1136/jitc-2019-000417
6JZHANucleotideAdenosineA2AHomo sapiensZM241385Na-2.252019-10-3010.1107/S1600576719012846
6LPJANucleotideAdenosineA2AHomo sapiensZM241385Na-1.82020-11-2510.1038/s41598-020-76277-x
6LPKANucleotideAdenosineA2AHomo sapiensZM241385Na-1.82020-11-2510.1038/s41598-020-76277-x
6LPLANucleotideAdenosineA2AHomo sapiensZM241385Na-22020-11-2510.1038/s41598-020-76277-x
6MH8ANucleotideAdenosineA2AHomo sapiensZM241385--4.22019-04-2410.1107/S205225251900263X
6PS7ANucleotideAdenosineA2AHomo sapiensZM241385Na-1.852019-11-1310.1107/S2052252519013137
6S0LANucleotideAdenosineA2AHomo sapiensZM241385--2.652020-07-1510.1107/S2052252520011379
6S0QANucleotideAdenosineA2AHomo sapiensZM241385--2.652020-07-1510.1107/S2052252520011379
6WQAANucleotideAdenosineA2AHomo sapiensZM241385Na-22020-11-1810.1107/S2052252520012701
6ZDRANucleotideAdenosineA2AHomo sapiensHMS1413f12Na-1.922020-09-1610.1002/anie.202003788
6ZDVANucleotideAdenosineA2AHomo sapiensPubChem 984073Na-2.132020-09-1610.1002/anie.202003788
7AROANucleotideAdenosineA2AHomo sapiensLUF5833Na-3.122021-04-0710.1021/acs.jmedchem.0c01856
7EZCANucleotideAdenosineA2AHomo sapiensUKA--3.82022-04-1310.1107/S2052252522001907
7PX4ANucleotideAdenosineA2AHomo sapiensPSB-2113--2.252022-03-0210.1002/anie.202115545
7PYRANucleotideAdenosineA2AHomo sapiensPSB-2115--2.62022-03-0210.1002/anie.202115545
7RM5ANucleotideAdenosineA2AHomo sapiensZM241385Na-2.792021-09-0810.1073/pnas.2106041118
7T32ANucleotideAdenosineA2AHomo sapiensZM241385--3.42022-08-1010.1038/s41467-022-32125-2
8A2OANucleotideAdenosineA2AHomo sapiensTheophyllineNa-3.452023-08-3010.1107/S1600576723006428
8A2PANucleotideAdenosineA2AHomo sapiensLUAA47070Na-3.52023-08-3010.1107/S1600576723006428
8C9WANucleotideAdenosineA2AHomo sapiensEtrumadenant--2.112023-07-1210.1038/s42004-023-00894-6
8CU6ANucleotideAdenosineA2AHomo sapiensLJ-4517--2.82022-08-3110.1021/acs.jmedchem.2c00462
8CU7ANucleotideAdenosineA2AHomo sapiensLJ-4517Na-2.052022-08-3110.1021/acs.jmedchem.2c00462
8DU3ANucleotideAdenosineA2AHomo sapiensPubChem 105526064--2.52022-08-1010.1016/j.ejmech.2022.114620
8FYNANucleotideAdenosineA2AHomo sapiensZM241385Na-22023-03-0810.1038/s41467-023-36733-4
8GNEANucleotideAdenosineA2AHomo sapiensKW-6356Na-2.32023-03-2210.1124/molpharm.122.000633
8GNGANucleotideAdenosineA2AHomo sapiensIstradefylline--3.22023-03-2210.1124/molpharm.122.000633
8JWYANucleotideAdenosineA2AHomo sapiensPubChem 168451710--2.332023-08-1610.1007/s11427-023-2459-8
8JWZANucleotideAdenosineA2AHomo sapiensAB928Na-2.372023-08-1610.1007/s11427-023-2459-8
8PWNANucleotideAdenosineA2AHomo sapiensTheophylline--2.752023-10-2510.1038/s42004-023-01014-0




You can download a compressed (zip) file with structure(s), 3D outputs (as PyMol and VMD scripts) and numerical data files (as csv and plain text files).

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