Orange: nodes, hubs and links specific of beta2_off_allo network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of beta2_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 beta2_off_allo Avg Int. Strength beta2_off Avg Int. Strength beta2_off_allo Num Of Links beta2_off Num Of Links ConSurf
11x32 beta2_off_allo3.05251.50571424
21x50 beta2_off_allo4.7656.34048439
32x40 beta2_off_allo6.95256.90429439
42x51 beta2_off_allo4.65253.3981437
53x43 beta2_off_allo4.3755.70357428
63x50 beta2_off_allo5.45.57048439
7E2x51 beta2_off_allo6.985.47857433
8E2.T195 beta2_off_allo5.78756.74357423
97x34 beta2_off_allo7.47258.72714425
107x38 beta2_off_allo11.2813.0419435
117x45 beta2_off_allo6.36.53524439
127x49 beta2_off_allo5.578.79357429
13Alloh345 beta2_off_allo11.23140700
141x39 Shared5.56755.46571446
152x42 Shared5.7964.895548
16E1x50 Shared9.572869.17041777
17E1x52 Shared7.9628.282555
183x24 Shared9.34257.97029455
193x28 Shared6.756.42214545
203x49 Shared6.8056.01107448
21E2.Y174 Shared10.12256.95762465
22E2x52 Shared5.7856.68179444
23E2.F194 Shared5.69755.12886451
245x39 Shared8.2746.83771556
255x58 Shared7.176676.56694679
265x64 Shared7.276.81607445
276x31 Shared7.8156.94536445
286x44 Shared7.627.16514459
296x48 Shared8.668337.75524668
306x51 Shared9.7367.4931566
316x52 Shared13.13612.1117557
32E3.I303 Shared8.44253.85286443
337x42 Shared11.38257.83449476
347x53 Shared7.367.29029559
358x50 Shared6.345.66452569
368x54 Shared6.91754.62679447
37Lig Shared9.968.903819120
381x31 beta2_off2.452.97036143
391x60 beta2_off4.606673.69657356
402x53 beta2_off5.156675.005347
413x27 beta2_off6.066.36714345
424x50 beta2_off7.3055.77393249
43E2.R175 beta2_off22.9918.6068342
44E2.H178 beta2_off5.303334.59036342
455x47 beta2_off18.033312.2607348
465x50 beta2_off11.8558.98321248
475x60 beta2_off9.4154.96929245
486x47 beta2_off6.333.42893249
496x59 beta2_off53.13464345
507x55 beta2_off11.396.12643247
   
Orange: nodes, hubs and links specific of beta2_off_allo network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of beta2_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 beta2_off_allo Recurrence beta2_off Recurrence beta2_off_allo Hub1? beta2_off Hub1? beta2_off_allo Hub2? beta2_off Hub2? ConSurf1 ConSurf2
12x56 3x32 beta2_off_allo19.37591.33595NoNoNoNo77
22x53 2x56 beta2_off_allo18.46091.00583NoYesNoNo77
32x50 7x49 beta2_off_allo16.69130NoNoYesNo99
47x49 7x53 beta2_off_allo49.37911.2431YesNoYesYes99
51x52 8x54 beta2_off_allo16.18056.01434NoNoYesYes67
67x38 7x42 beta2_off_allo11.66578.81003YesNoYesYes56
76x48 7x38 beta2_off_allo39.93560YesYesYesNo85
83x43 6x44 beta2_off_allo98.47252.92464YesNoYesYes89
92x46 3x43 beta2_off_allo49.23871.4649NoNoYesNo98
102x46 7x49 beta2_off_allo46.31190NoNoYesNo99
113x43 6x41 beta2_off_allo63.98360YesNoNoNo88
125x58 6x41 beta2_off_allo63.12184.53397YesYesNoNo98
135x58 6x37 beta2_off_allo28.33281.49069YesYesNoNo98
143x46 6x37 beta2_off_allo27.18290NoNoNoNo98
152x42 3x46 beta2_off_allo26.03061.305YesYesNoNo89
163x32 Lig beta2_off_allo22.47691.66091NoNoYesYes70
173x28 Lig beta2_off_allo36.28510YesYesYesYes50
187x38 Lig beta2_off_allo35.86870.75824YesNoYesYes50
193x28 E1x50 beta2_off_allo16.89220.149585YesYesYesYes57
20E1x51 E1x52 beta2_off_allo12.88824.45144NoNoYesYes25
21E2.T195 E2x52 beta2_off_allo38.73491.38753YesNoYesYes34
22E2.T195 E2.Y174 beta2_off_allo31.26920YesNoYesYes35
23E2.R175 E2.Y174 beta2_off_allo59.49312.66674NoYesYesYes25
244x64 E2.R175 beta2_off_allo23.49851.45974NoNoNoYes42
253x26 4x64 beta2_off_allo20.86231.33079NoNoNoNo54
263x26 4x62 beta2_off_allo18.59890NoNoNoNo54
273x27 4x62 beta2_off_allo10.65630NoYesNoNo54
285x39 E2.Y174 beta2_off_allo30.69313.37855YesYesYesYes65
293x36 Lig beta2_off_allo31.27651.33079NoNoYesYes60
303x36 6x48 beta2_off_allo31.21350.278537NoNoYesYes68
315x50 Alloh345 beta2_off_allo10.65870NoYesYesNo80
32E2.R175 E2.Y185 beta2_off_allo33.98050.350751NoYesNoNo21
336x48 6x52 beta2_off_allo40.0762.22314YesYesYesYes87
341x39 7x39 Shared10.06822.3861YesYesNoNo65
357x39 7x42 Shared12.263726.5023NoNoYesYes56
362x53 7x46 Shared17.502299.0509NoYesNoNo79
372x50 7x46 Shared17.303796.7195NoNoNoNo99
387x53 8x50 Shared38.635637.2157YesYesYesYes99
398x50 8x54 Shared20.421710.4297YesYesYesYes97
406x44 6x48 Shared10032.4289YesYesYesYes98
412x42 3x49 Shared18.153420.4622YesYesYesYes88
42E2x52 Lig Shared44.600562.0364YesYesYesYes40
435x43 Lig Shared41.419512.3124NoNoYesYes50
445x39 5x43 Shared40.35211.6212YesYesNoNo65
453x33 Lig Shared15.773841.2544NoNoYesYes50
463x33 4x57 Shared14.4440.1042NoNoNoNo57
473x40 6x44 Shared12.980212.854NoNoYesYes79
483x40 5x50 Shared11.806111.4664NoNoNoYes78
495x58 5x61 Shared27.543637.6386YesYesNoNo98
503x54 5x61 Shared26.386536.3697NoNoNoNo98
513x54 5x64 Shared25.224535.0905NoNoYesYes95
525x60 5x64 Shared11.196119.1726NoYesYesYes55
535x64 5x68 Shared12.099114.6645YesYesNoNo57
545x68 I2x52 Shared10.898413.2202NoNoNoNo75
55E2.A181 E2.Y185 Shared31.387831.1549NoNoNoNo41
56E2.A181 E2.F194 Shared23.471925.806NoNoYesYes41
57E2.F194 E2x51 Shared18.240613.7205YesYesYesNo13
586x52 Lig Shared37.190418.9766YesYesYesYes70
595x47 6x52 Shared11.939319.7091NoYesYesYes87
601x35 1x39 beta2_off8.0006820.034NoNoYesYes56
612x53 7x42 beta2_off099.6802NoYesYesYes76
621x50 2x50 beta2_off7.6472496.1108YesNoNoNo99
631x50 2x47 beta2_off1.5662410.538YesNoNoNo99
641x50 7x50 beta2_off2.3433290.8702YesNoNoNo99
651x53 7x50 beta2_off088.0023NoNoNoNo99
661x53 7x53 beta2_off1.3556487.1924NoNoYesYes99
678x50 I1x50 beta2_off6.0785811.6418YesYesNoNo98
681x60 I1x50 beta2_off010.1769NoYesNoNo68
698x47 8x50 beta2_off4.5655910.538NoNoYesYes89
707x42 Lig beta2_off0100YesYesYesYes60
713x34 4x57 beta2_off4.2605736.5915NoNoNoNo57
723x34 4x50 beta2_off2.8444234.1982NoNoNoYes59
732x45 4x50 beta2_off030.5308NoNoNoYes99
742x45 4x46 beta2_off2.5200328.0342NoNoNoNo98
752x42 4x46 beta2_off3.77426.7705YesYesNoNo88
763x49 I2x57 beta2_off3.77411.3323YesYesNoNo87
774x41 I2x57 beta2_off2.5200310.0583NoNoNoNo57
786x48 Lig beta2_off030.7061YesYesYesYes80
79E2.Y174 E2x52 beta2_off059.8442YesYesYesYes54
804x61 E2.Y174 beta2_off0.34375132.0524NoNoYesYes55
813x30 4x61 beta2_off2.7911630.8093NoNoNoNo65
823x30 4x58 beta2_off1.4016328.4211NoNoNoNo64
833x27 4x58 beta2_off027.1316NoYesNoNo54
843x24 3x27 beta2_off021.9477YesYesNoYes55
856x40 7x53 beta2_off0.22997460.0763NoNoYesYes89
866x40 7x52 beta2_off3.0622959.2975NoNoNoNo88
876x39 7x52 beta2_off1.5323558.2246NoNoNoNo78
886x39 7x55 beta2_off057.1104NoNoNoYes77
896x35 7x55 beta2_off2.3917353.964NoNoNoYes77
906x26 6x35 beta2_off3.6481253.0355NoNoNoNo47
915x62 6x26 beta2_off7.2332949.5693NoNoNoNo64
925x58 5x62 beta2_off8.4703148.5944YesYesNoNo96
933x51 5x60 beta2_off9.9711913.4575NoNoNoYes85
943x51 3x52 beta2_off7.5068410.538NoNoNoNo85
95I2x52 I2x53 beta2_off9.6734411.7656NoNoNoNo57
964x60 5x39 beta2_off6.9573210.1408NoNoYesYes56
97E2.Y174 E2.Y185 beta2_off031.8822YesYesNoNo51
98E2.C190 E2.E187 beta2_off5.3378214.0249NoNoNoNo34
995x47 5x48 beta2_off5.8050311.5077NoYesNoNo85
1006x44 7x45 beta2_off2.808115.5981YesYesYesNo99
1016x47 7x45 beta2_off3.8030512.854NoYesYesNo99
1026x51 Lig beta2_off1.7671715.1906YesYesYesYes60
1036x51 7x37 beta2_off022.577YesYesNoNo65
1046x54 7x37 beta2_off1.8010618.564NoNoNoNo55
1056x54 E3.I303 beta2_off2.8347316.542NoNoYesYes53
1061x35 2x65 beta2_off011.7862NoNoNoNo56

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
2x532x56Shared5.652864.561022
2x537x42beta2_off4.2757101021
2x563x32Shared6.882867.31021
2x567x42beta2_off3.9701021
2x577x42Shared3.968575.050021
2x593x24Shared18.038622.053122
2x593x28Shared5.868575.013121
3x24E1x50Shared4.685715.623122
3x28E1x50Shared11.247114.993112
3x243x28Shared4.955714.693121
3x29E2x52Shared5.745715.190021
3x327x42Shared9.3585711.491011
3x32LigShared18.6220.431010
3x334x57Shared5.998576.460012
3x33LigShared10.764310.090010
3x366x48Shared7.7057112.261011
3x36LigShared6.175717.851010
3x375x461Shared8.905717.990021
E2.Y174E2x52beta2_off3.9802721
5x39E2.Y174Shared6.667146.950722
E2.T195E2x52Shared7.786.490721
E2x52LigShared9.221437.330010
5x39E2.T195Shared5.707149.990722
5x395x43Shared14.352913.990721
5x43LigShared5.265716.780010
5x446x52Shared3.771433.960021
5x461Ligbeta2_off3.7314300010
5x476x52Shared33.068637.510021
6x446x48Shared11.882912.030121
6x447x45Shared7.256.040122
6x486x51beta2_off5.1514301111
6x486x52Shared5.36.011111
6x487x41Shared12.6712.671112
6x48Ligbeta2_off3.8214301110
6x516x52Shared6.124295.361111
6x517x34Shared11.641410.321112
6x517x38Shared11.562914.51111
6x51LigShared8.387146.421110
6x52LigShared12.294312.841110
6x557x34Shared5.812866.980112
6x55Ligbeta2_off9.0585700110
7x387x42Shared13.291411.631111
7x38LigShared14.271414.471110
7x397x42Shared14.742917.361321
7x42Ligbeta2_off5.2342901010
2x603x28Shared3.617145.630021
6x517x37beta2_off2.0914301112
4x564x57beta2_off1.3714300022
3x374x57beta2_off_allo04.80022
E2.T195E2.Y174beta2_off_allo04.990722
7x34E2x52beta2_off_allo04.130121
6x487x38beta2_off_allo04.521111
6x487x45beta2_off_allo04.521112
6x516x55beta2_off_allo012.081111
3x28Ligbeta2_off_allo03.433110
4x565x461beta2_off_allo03.20021

Location and physicochemical properties of the interaction partners of this ligand

Interactions of this ligand

Difference Members
Id Description
beta2_off_allo 6OBA-β2-(S)-Alprenolol-GTPL11074
beta2_off 6PS2-β2-(S)-Alprenolol
6PS3-β2-(S)-Carvedilol
6PS5-β2-(S)-Propranolol
6PS6-β2-Timolol
2RH1-β2-(S)-Carazolol
6PS4-β2-ICI 118-551
3NY9-β2-PubChem 913103
Network Difference
Value beta2_off_allo beta2_off
Imin 4.09 3.71286
Number of Linked Nodes 260 275
Number of Specific Nodes 1 (0.38%) 16  (5.82%)
Number of Shared Nodes 259 (99.62%) 259  (94.18%)
Number of Links 286 302
Number of Specific Links 67 (23.43%) 83  (27.48%)
Number of Shared Links 219 (76.57%) 219  (72.52%)
Number of Hubs 37 37
Number of Specific Hubs 13 (35.14%) 13  (35.14%)
Number of Shared Hubs 24 (64.86%) 24  (64.86%)
Average % Shared Neighbours (Jaccard) 62.40
Average % Shared Neighbours (Otsuka) 69.56
Average % Shared Neighbours (Overlap Coefficient) 77.36
Average % Shared Cliques (k3-6) 58.06
Graphlets Similarity 0.618293
Paths Difference
Value beta2_off_allo beta2_off
Number Of Nodes in MetaPath 57 75
Specific Nodes in MetaPath 21 (36.84%) 39  (52.00%)
Shared Nodes in MetaPath 259 (99.62%) 259  (99.62%)
Number Of Links MetaPath 59 73
Specific Links in MetaPath 33 (55.93%) 47  (64.38%)
Shared Links in MetaPath 219 (76.57%) 219  (76.57%)
Number of Shortest Paths 76502 41422
Length Of Smallest Path 3 3
Average Path Length 13.992 15.5598
Length of Longest Path 28 42
Minimum Path Strength 1.43 0.636429
Average Path Strength 8.15568 6.60888
Maximum Path Strength 26.255 28.08
Minimum Path Correlation 0.7 0.701429
Average Path Correlation 0.918562 0.922852
Maximum Path Correlation 0.99 0.99
Minimum % Of Corr. Nodes 4.34783 2.7027
Average % Of Corr. Nodes 43.0226 44.1547
Maximum % Of Corr. Nodes 100 100
Minimum Path Hubs % 0 0
Average Path Hubs % 50.0054 38.7123
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).

Download beta2_off_ortoallo.zip<



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