Orange: nodes, hubs and links specific of a2a_off_allo network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of a2a_off network

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

Hub: the hub being considered.

Owner: the name of the network the hub belong to or "Shared" if the corresponding hub is present in both networks.

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

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

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


Index Hub Owner a2a_off_allo Avg Int. Strength a2a_off Avg Int. Strength a2a_off_allo Num Of Links a2a_off Num Of Links ConSurf
13x40 a2a_off_allo61.538530437
23x52 a2a_off_allo00425
33x54 a2a_off_allo00438
44x50 a2a_off_allo00439
54x59 a2a_off_allo00436
6E2.K153 a2a_off_allo23.07690434
7E2x51 a2a_off_allo00424
85x42 a2a_off_allo020434
95x43 a2a_off_allo46.153820435
105x58 a2a_off_allo15.384630439
116x27 a2a_off_allo010434
126x43 a2a_off_allo00437
131x39 Shared84.6154100556
141x50 Shared010449
151x60 Shared100100446
16I1x50 Shared10090558
172x40 Shared76.923150448
182x42 Shared46.153820447
192x57 Shared10080466
20E1x50 Shared76.923170447
213x31 Shared76.923180445
223x37 Shared100100555
233x41 Shared15.384620445
243x49 Shared76.923170449
253x50 Shared61.538580459
26I2x53 Shared92.307780557
27I2x57 Shared84.615470557
28E2.W143 Shared10080445
29E2.Q157 Shared7.692310443
30E2x52 Shared7.692310544
315x39 Shared100100776
325x40 Shared84.615480656
335x44 Shared23.076950545
345x45 Shared84.615480444
355x461 Shared00445
366x44 Shared100100559
376x48 Shared76.923190458
386x52 Shared84.615460446
396x59 Shared10090443
406x60 Shared84.615490456
41E3.H264 Shared15.384630442
427x33 Shared010444
437x42 Shared38.461580456
447x53 Shared10090659
458x49 Shared020446
468x50 Shared10090668
47Lig Shared1001009110
481x30 a2a_off00344
491x42 a2a_off00247
502x50 a2a_off15.384640349
513x33 a2a_off46.153850344
525x36 a2a_off76.923190344
535x68 a2a_off00146
546x24 a2a_off00353
557x35 a2a_off7.6923130243
567x49 a2a_off23.076930349
577x56 a2a_off7.6923120347
588x54 a2a_off00346
   
Orange: nodes, hubs and links specific of a2a_off_allo network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of a2a_off network

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.

Owner: the name of the network the link belong to or "Shared" if the corresponding link is present in both networks.

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

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

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


Index Node1 Node2 Owner a2a_off_allo Recurrence a2a_off Recurrence a2a_off_allo Hub1? a2a_off Hub1? a2a_off_allo Hub2? a2a_off Hub2? ConSurf1 ConSurf2
11x39 2x61 a2a_off_allo11.75759.98402YesYesNoNo66
27x38 7x42 a2a_off_allo29.62533.83379NoNoYesYes46
37x38 Lig a2a_off_allo30.67574.60593NoNoYesYes40
43x39 Na a2a_off_allo75.31230NoNoNoNo90
52x50 Na a2a_off_allo75.63550NoYesNoNo90
61x50 2x50 a2a_off_allo99.85154.98527YesYesNoYes99
71x50 7x50 a2a_off_allo51.10943.06741YesYesNoNo99
81x50 2x47 a2a_off_allo49.73360.87998YesYesNoNo99
91x53 2x47 a2a_off_allo49.67240NoNoNoNo99
101x53 7x53 a2a_off_allo1002.65342NoNoYesYes99
111x52 8x54 a2a_off_allo11.74448.87682NoNoNoYes66
121x53 7x50 a2a_off_allo50.86482.12004NoNoNoNo99
133x40 5x47 a2a_off_allo25.29480YesNoNoNo77
142x45 3x42 a2a_off_allo31.15390.9493NoNoNoNo97
152x46 3x42 a2a_off_allo31.2260NoNoNoNo97
162x66 E2x51 a2a_off_allo17.23889.5007NoNoYesNo44
17E2.K153 E2x51 a2a_off_allo12.77730YesNoYesNo44
18E2.A165 E2.K153 a2a_off_allo10.51287.09953NoNoYesNo34
195x42 5x461 a2a_off_allo12.43676.05203YesNoYesYes45
203x49 I2x53 a2a_off_allo22.35545.36653YesYesYesYes97
213x52 I2x53 a2a_off_allo18.73030YesNoYesYes57
223x48 3x52 a2a_off_allo15.08340NoNoYesNo65
233x44 3x48 a2a_off_allo11.30550.916566NoNoNoNo76
243x52 I2x57 a2a_off_allo18.92699.1541YesNoYesYes57
255x36 E2.W143 a2a_off_allo10.11970.454432NoYesYesYes45
263x54 6x27 a2a_off_allo12.21610YesNoYesNo84
277x34 Lig a2a_off_allo11.24216.31968NoNoYesYes40
283x52 3x56 a2a_off_allo18.90947.3306YesNoNoNo55
293x56 I2x52 a2a_off_allo11.35793.67204NoNoNoNo55
303x37 5x461 a2a_off_allo13.00456.96474YesYesYesYes55
315x44 5x47 a2a_off_allo16.83920.231067YesYesNoNo57
321x39 7x42 Shared24.063210.0476YesYesYesYes66
336x48 Lig Shared52.144547.3379YesYesYesYes80
346x44 6x48 Shared54.059768.6288YesYesYesYes98
353x39 6x44 Shared74.9913100NoNoYesYes99
362x50 7x46 Shared58.267830.6818NoYesNoNo99
372x53 7x46 Shared52.53129.696NoNoNoNo69
382x53 3x35 Shared49.582928.1882NoNoNoNo67
393x31 3x35 Shared47.595627.1638YesYesNoNo57
407x53 8x50 Shared63.987253.2109YesYesYesYes98
418x50 8x54 Shared13.749113.2324YesYesNoYes86
428x50 I1x50 Shared11.187510.7658YesYesYesYes88
432x43 7x53 Shared38.851827.8994NoNoYesYes89
442x40 2x43 Shared38.100527.1407YesYesNoNo88
452x37 2x40 Shared77.037554.2796NoNoYesYes78
462x40 8x50 Shared39.539728.0997YesYesYesYes88
472x37 2x39 Shared75.27352.5542NoNoNoNo78
482x39 3x49 Shared68.446440.8777NoNoYesYes89
493x49 I2x57 Shared44.728334.0554YesYesYesYes97
502x38 I2x57 Shared22.763821.8031NoNoYesYes67
513x40 6x44 Shared30.708445.1351YesNoYesYes79
523x37 3x40 Shared20.850842.5471YesYesYesNo57
533x37 4x53 Shared24.934536.9264YesYesNoNo57
543x38 4x53 Shared26.281936.5779NoNoNoNo67
553x38 4x50 Shared26.135635.7923NoNoYesNo69
562x45 4x50 Shared25.729434.2095NoNoYesNo99
572x45 4x46 Shared33.40132.6112NoNoNoNo98
582x42 4x46 Shared32.505731.8064YesYesNoNo78
592x42 3x46 Shared29.784729.3397YesYesNoNo78
607x49 7x53 Shared29.891777.625NoYesYesYes99
613x27 3x31 Shared39.46125.221NoNoYesYes45
623x27 4x61 Shared35.084722.839NoNoNoNo45
633x26 4x61 Shared34.241822.5155NoNoNoNo65
643x26 E2.V171 Shared26.74714.7787NoNoNoNo64
653x25 E2.V171 Shared25.762114.2742NoNoNoNo94
663x25 E2x50 Shared23.678813.6657NoNoNoNo99
67E1x50 E2x50 Shared22.693912.5412YesYesNoNo79
682x65 E1x50 Shared19.479410.7716NoNoYesYes57
692x65 2x66 Shared18.361310.1381NoNoNoNo54
703x46 6x37 Shared28.869728.5194NoNoNoNo88
715x58 6x37 Shared28.081327.6683YesNoNoNo98
723x47 5x58 Shared21.678526.1356NoNoYesNo99
733x47 5x57 Shared20.726325.2999NoNoNoNo97
745x57 5x61 Shared19.769824.4604NoNoNoNo79
752x38 4x39 Shared19.018618.2139NoNoNoNo61
763x54 5x61 Shared15.891420.1798YesNoNoNo89
772x41 4x39 Shared11.462710.9738NoNoNoNo51
782x46 7x49 Shared31.300239.6723NoNoNoYes99
792x50 3x39 a2a_off060.6897NoYesNoNo99
802x46 3x39 a2a_off039.784NoNoNoNo99
812x50 7x49 a2a_off052.1326NoYesNoYes99
825x40 Lig a2a_off9.2570810.0687YesYesYesYes60
836x52 Lig a2a_off9.7637117.5168YesYesYesYes60
845x47 6x52 a2a_off7.7939410.8005NoNoYesYes76
856x40 7x49 a2a_off1.9872513.3249NoNoNoYes89
866x40 7x52 a2a_off9.2745515.6143NoNoNoNo88
876x39 7x52 a2a_off011.6785NoNoNoNo68
886x39 7x56 a2a_off3.4088910.683NoNoNoYes67
893x54 5x68 a2a_off014.2568YesNoNoYes86
905x68 6x27 a2a_off1.0416711.8865NoYesYesNo64
915x69 6x27 a2a_off7.2130510.2035NoNoYesNo54
927x41 7x42 a2a_off020.4976NoNoYesYes76
935x47 5x51 a2a_off010.0495NoNoNoNo76
946x48 7x41 a2a_off1.0853421.2909YesYesNoNo87
952x57 7x42 a2a_off3.4700412.8338YesYesYesYes66

Here, those paths that begin and end at given residue pair(s) or that pass through a residue are used to generate a novel metapath. Such a path filtering is particularly recommended if some information on allosteric residues is available. The selection syntax for a residue pair ("Pairs") is C:C:c534,A:A:?600 (the lower-case "c" stands for cytosine and "?" indicates any non standard amino acid or nucleotide residue). Selection of more than one apical residue pair has the following syntax: C:C:c534,A:A:?600,C:C:c534,A:A:E41. Only one residue can be selected as a tail ("Tail"). For midway residue(s), each residue must be separated by a comma as well e.g. A:A:?600,A:A:E41.

Midway



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.

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.


Node1Node2OwnerNet1LinkStrengthNet2LinkStrengthComm1Comm2Node1ShellNode2Shell
1x352x64Shared4.3264.405381022
1x357x35Shared14.79519.77921021
3x335x39Shared3.6353.791122
3x335x40Shared3.9583.914611121
3x335x43Shared6.737.184621122
3x366x48Shared8.9464.485380021
E2.V172E2x52Shared11.79912.80691021
5x40E2x52Shared5.5977.078461111
E2x52LigShared31.10336.68461110
5x37E2.E169Shared5.4143.850021
E2.E169E3.H264Shared9.2347.481541011
E2.E169LigShared6.5496.271010
5x40E2.V172a2a_off3.19201112
5x376x55Shared7.1497.551540021
5x395x40Shared3.833.591121
5x395x43Shared6.867.692311122
5x40LigShared5.1014.836921110
5x436x52Shared3.5733.926921121
5x445x47Shared3.4063.325381122
5x446x52Shared24.8925.41151121
5x476x52Shared6.5056.493851121
6x446x48Shared13.3314.72621021
6x447x45Shared8.3388.553081022
6x487x41Shared11.9369.136921012
6x487x45a2a_off3.72901012
6x48LigShared5.3334.583081010
6x51LigShared15.55515.56150010
6x52LigShared5.874.951541110
6x547x34Shared3.3553.478460021
6x55LigShared10.50711.190110
6x58E3.H264Shared9.99410.31920021
7x34E3.H264Shared3.8083.332311011
7x317x35Shared6.79911.99150021
7x34LigShared4.674.985381010
7x35Liga2a_off4.40601010
7x387x42Shared3.8473.980012
7x38LigShared13.1110.26540010
7x417x42a2a_off3.62300022
2x647x35a2a_off3.30701021
E3.H264Liga2a_off4.68601010
6x517x37Shared3.1512.909230012
3x29E2x52Shared2.4932.983850021
5x405x43a2a_off_allo03.558461112
5x406x55a2a_off_allo03.342311111
E2.172E2x52a2a_off_allo01.109230021
E2.169E3.H264a2a_off_allo00.7576920021

Location and physicochemical properties of the interaction partners of this ligand

Interactions of this ligand

Difference Members
Id Description
a2a_off_allo 6ZDR-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
a2a_off 8C9W-A2A-Etrumadenant
3UZA-A2A-GTPL9236
8GNG-A2A-Istradefylline
5UIG-A2A-J3.651.884G
8CU6-A2A-LJ-4517
7PX4-A2A-PSB-2113
7PYR-A2A-PSB-2115
8DU3-A2A-PubChem 105526064
8JWY-A2A-PubChem 168451710
5K2D-A2A-ZM241385
Network Difference
Value a2a_off_allo a2a_off
Imin 3.27846 3.152
Number of Linked Nodes 299 307
Number of Specific Nodes 8 (2.68%) 16  (5.21%)
Number of Shared Nodes 291 (97.32%) 291  (94.79%)
Number of Links 338 349
Number of Specific Links 44 (13.02%) 55  (15.76%)
Number of Shared Links 294 (86.98%) 294  (84.24%)
Number of Hubs 47 46
Number of Specific Hubs 12 (25.53%) 11  (23.91%)
Number of Shared Hubs 35 (74.47%) 35  (76.09%)
Average % Shared Neighbours (Jaccard) 75.41
Average % Shared Neighbours (Otsuka) 80.79
Average % Shared Neighbours (Overlap Coefficient) 86.78
Average % Shared Cliques (k3-6) 63.75
Graphlets Similarity 0.654137
Paths Difference
Value a2a_off_allo a2a_off
Number Of Nodes in MetaPath 76 63
Specific Nodes in MetaPath 24 (31.58%) 11  (17.46%)
Shared Nodes in MetaPath 291 (97.32%) 291  (97.32%)
Number Of Links MetaPath 78 64
Specific Links in MetaPath 31 (39.74%) 17  (26.56%)
Shared Links in MetaPath 294 (86.98%) 294  (86.98%)
Number of Shortest Paths 87516 81881
Length Of Smallest Path 3 3
Average Path Length 18.0579 16.999
Length of Longest Path 45 50
Minimum Path Strength 0.155769 0.386
Average Path Strength 6.04627 5.8926
Maximum Path Strength 22.3492 20.621
Minimum Path Correlation 0.7 0.703
Average Path Correlation 0.923754 0.917515
Maximum Path Correlation 0.99 0.99
Minimum % Of Corr. Nodes 2.94118 2.27273
Average % Of Corr. Nodes 39.2419 39.2425
Maximum % Of Corr. Nodes 100 100
Minimum Path Hubs % 0 0
Average Path Hubs % 37.9194 42.3514
Maximum Path Hubs % 100 100

Details about the values in these tables can be found in the corresponding documentation page .

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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