Orange: nodes, hubs and links specific of d2_on network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of d2_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 d2_on Avg Int. Strength d2_off Avg Int. Strength d2_on Num Of Links d2_off Num Of Links ConSurf
11x52 d2_on00418
2I1x50 d2_on00439
32x46 d2_on1000429
42x50 d2_on1000539
53x34 d2_on500437
6I2x53 d2_on1000508
74x61 d2_on5066.6667438
8E2.N175 d2_on500417
95x51 d2_on00417
105x61 d2_on00439
111x46 Shared066.6667448
121x50 Shared10066.6667449
13E1x50 Shared100100669
14E1x52 Shared033.3333447
153x49 Shared100100548
163x51 Shared500448
175x39 Shared10066.6667448
185x47 Shared10033.3333649
195x58 Shared10033.3333549
206x44 Shared100100569
216x48 Shared100100769
226x51 Shared50100458
236x52 Shared5066.6667558
247x30 Shared00446
257x39 Shared10066.6667558
267x42 Shared100100578
277x45 Shared5066.6667449
287x53 Shared100100449
298x50 Shared100100469
30Lig Shared10010012150
311x35 d2_off500345
321x60 d2_off00348
332x66 d2_off00345
343x24 d2_off066.6667346
353x26 d2_off00346
363x50 d2_off0100369
374x39 d2_off00146
38E2x51 d2_off066.6667245
395x36 d2_off066.6667357
405x42 d2_off033.3333247
41E3.I403 d2_off00346
427x34 d2_off066.6667345
437x56 d2_off00248
448x49 d2_off00247
458x54 d2_off00349
   
Orange: nodes, hubs and links specific of d2_on network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of d2_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 d2_on Recurrence d2_off Recurrence d2_on Hub1? d2_off Hub1? d2_on Hub2? d2_off Hub2? ConSurf1 ConSurf2
12x60 7x42 d2_on52.49250.105739NoNoYesYes88
23x36 Lig d2_on54.92631.64483NoNoYesYes80
33x36 6x48 d2_on55.32240NoNoYesYes89
46x48 7x45 d2_on60.45180YesYesYesYes99
52x50 7x49 d2_on41.62610YesNoNoNo99
66x52 Lig d2_on85.7332.43788YesYesYesYes80
76x48 6x52 d2_on61.82151.98555YesYesYesYes98
81x50 7x50 d2_on44.81868.606YesYesNoNo99
91x49 7x50 d2_on43.7883.75374NoNoNoNo99
101x48 1x49 d2_on42.75071.87981NoNoNoNo59
111x48 1x52 d2_on41.70670NoNoYesNo58
121x52 8x54 d2_on37.99051.50972YesNoNoYes89
137x54 8x54 d2_on34.93241.91506NoNoNoYes89
147x54 8x50 d2_on32.86110NoNoYesYes89
152x46 3x43 d2_on40.41420YesNoNoNo98
165x47 6x52 d2_on33.44190.264348YesYesYesYes98
175x47 6x44 d2_on33.75410YesYesYesYes99
182x46 7x49 d2_on13.47480YesNoNoNo99
192x40 8x50 d2_on18.08723.45415NoNoYesYes99
202x37 2x40 d2_on17.09361.91506NoNoNoNo89
212x37 I2x53 d2_on15.8750NoNoYesNo88
223x43 7x53 d2_on1000NoNoYesYes89
233x33 Lig d2_on31.08876.94942NoNoYesYes80
243x33 4x57 d2_on24.56610NoNoNoNo89
253x34 4x57 d2_on22.71642.48487YesNoNoNo79
263x34 3x35 d2_on13.36749.88662YesNoNoNo77
272x60 3x28 d2_on25.98270NoNoNoNo87
283x28 E1x50 d2_on20.62512.81384NoNoYesYes79
292x61 2x65 d2_on11.50760NoNoNoNo86
303x50 7x53 d2_on49.4780NoYesYesYes99
313x50 5x58 d2_on47.12810NoYesYesYes99
326x40 7x53 d2_on48.33660NoNoYesYes99
335x58 6x40 d2_on47.06440YesYesNoNo99
345x58 6x37 d2_on73.10750YesYesNoNo98
355x61 6x37 d2_on59.6260YesNoNoNo98
363x51 3x55 d2_on14.44831.83281YesYesNoNo88
373x55 3x56 d2_on11.57140NoNoNoNo86
385x43 Lig d2_on10.83290NoNoYesYes90
39E2.N175 E2x52 d2_on20.32970YesNoNoNo77
405x62 6x37 d2_on11.56130NoNoNoNo78
415x65 6x30 d2_on18.1980NoNoNoNo89
425x69 6x30 d2_on10.56770NoNoNoNo69
436x43 7x45 d2_on13.18270NoNoYesYes79
446x43 7x52 d2_on10.25211.86219NoNoNoNo78
457x34 E3.I403 d2_on16.86530NoYesNoYes56
467x30 E3.I403 d2_on15.00896.50297YesYesNoYes66
476x51 6x55 d2_on10.2894.59966YesYesNoNo88
483x26 E2.N175 d2_on11.24911.263NoYesYesNo67
492x61 7x39 d2_on13.33710NoNoYesYes88
502x46 2x50 d2_on20.59150YesNoYesNo99
512x60 7x39 Shared25.673916.7891NoNoYesYes88
527x42 Lig Shared58.246337.2496YesYesYesYes80
537x45 7x49 Shared55.349365.8051YesYesNoNo99
542x50 7x46 Shared11.386814.6743YesNoNoNo99
551x50 2x50 Shared51.844619.9084YesYesYesNo99
568x50 I1x50 Shared11.151824.3847YesYesYesNo99
576x44 6x48 Shared61.156829.3603YesYesYesYes99
583x43 6x44 Shared98.999647.1891NoNoYesYes89
592x46 3x42 Shared30.873849.063YesNoNoNo98
602x45 3x42 Shared22.18650.6256NoNoNoNo98
612x45 4x46 Shared13.390848.4051NoNoNoNo99
624x42 4x46 Shared11.175346.913NoNoNoNo79
632x52 3x35 Shared11.477412.3304NoNoNoNo77
64E1x50 E1x52 Shared11.55815.25YesYesYesYes97
653x51 5x61 Shared25.888820.4958YesYesYesNo89
66E2x52 Lig Shared23.246822.4344NoNoYesYes70
675x58 6x41 Shared14.424842.6129YesYesNoNo98
685x61 5x65 Shared23.424810.7384YesNoNoNo98
697x34 Lig Shared20.020823.9558NoYesYesYes50
701x39 7x39 d2_off1.6113322.1759NoNoYesYes78
712x60 Lig d2_off017.8288NoNoYesYes80
726x44 Lig d2_off0100YesYesYesYes90
733x39 6x44 d2_off068.4368NoNoYesYes99
742x50 3x39 d2_off1.2890727.6156YesNoNoNo99
751x46 7x46 d2_off8.9026212.6123YesYesNoNo89
767x39 7x42 d2_off029.372YesYesYesYes88
776x48 7x42 d2_off024.8311YesYesYesYes98
782x57 7x42 d2_off5.8780133.7955NoNoYesYes98
791x50 2x51 d2_off5.1260510.6562YesYesNoNo98
806x44 7x45 d2_off070.6926YesYesYesYes99
817x49 7x53 d2_off061.0997NoNoYesYes99
827x53 8x50 d2_off065.4761YesYesYesYes99
832x46 3x39 d2_off050.326YesNoNoNo99
844x39 4x42 d2_off011.8839NoYesNoNo67
858x49 I1x50 d2_off2.5579914.5509NoYesYesNo79
868x47 8x50 d2_off3.8537727.8682NoNoYesYes99
878x47 8x49 d2_off014.6449NoNoNoYes97
882x38 4x42 d2_off035.1054NoNoNoNo77
892x38 3x49 d2_off0.080566726.6463NoNoYesYes78
902x39 3x49 d2_off0.020141713.329NoNoYesYes88
912x39 3x50 d2_off011.5667NoNoNoYes89
922x53 2x57 d2_off026.7462NoNoNoNo89
932x53 3x35 d2_off024.3729NoNoNoNo87
942x63 Lig d2_off035.7046NoNoYesYes70
952x63 E1x50 d2_off1.9638134.6707NoNoYesYes79
962x62 E1x52 d2_off2.1719412.4655NoNoYesYes67
972x62 2x66 d2_off0.30883910.9205NoNoNoYes65
985x39 E2x52 d2_off021.4298YesYesNoNo87
993x29 5x39 d2_off019.2093NoNoYesYes68
1003x29 E2x51 d2_off018.146NoNoNoYes65
1013x40 6x44 d2_off3.64918.6454NoNoYesYes99
1023x40 5x50 d2_off8.4292917.1826NoNoNoNo99
1033x41 5x50 d2_off012.6711NoNoNoNo89
1043x41 4x52 d2_off2.245813.7402NoNoNoNo87
1053x43 6x41 d2_off045.6911NoNoNoNo88
1065x58 5x61 d2_off031.9626YesYesYesNo99
1073x51 5x60 d2_off5.7974410.85YesYesNoNo87
1085x36 E2x51 d2_off012.2246NoYesNoYes75
1095x47 Lig d2_off010.6797YesYesYesYes90
1106x36 8x47 d2_off012.677NoNoNoNo99
1116x36 7x56 d2_off1.5072711.2554NoNoNoYes98
1126x58 7x34 d2_off1.5979115.5554NoNoNoYes55
1136x58 E3.I403 d2_off0.023498614.3629NoNoNoYes56
1148x48 8x49 d2_off021.5649NoNoNoYes57
1151x35 7x39 d2_off014.5392NoYesYesYes58
1168x48 8x51 d2_off014.4217NoNoNoNo59
1178x51 8x55 d2_off010.8324NoNoNoNo95
1181x37 1x40 d2_off011.5726NoNoNoNo64
1191x40 2x61 d2_off015.4086NoNoNoNo48
1201x39 2x61 d2_off0.040283319.2328NoNoNoNo78

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
2x563x32Shared6.813335.840021
2x577x42Shared3.9933310.180021
2x607x39Shared4.903335.5151012
2x607x42Shared4.626677.571011
2x60Ligd2_off3.6901010
2x63E1x50Shared9.872.280012
2x63Ligd2_off3.1933300010
3x28E1x50Shared3.676676.0150022
3x29E2x51d2_off3.0733300021
3x295x39d2_off3.0566700022
3x327x42Shared7.283337.4751111
3x32LigShared17.5213.911110
3x334x61Shared3.973333.7250012
3x33LigShared3.5533312.3650010
3x36LigShared12.57675.050010
3x375x461Shared9.599.590021
3x396x44d2_off6.3100021
3x406x44Shared3.95.0250121
3x436x44Shared6.094.8750021
4x615x39Shared5.276677.310022
E2.L174E2x51d2_off3.8066700021
5x39E2x52d2_off4.1866700021
E2x52LigShared4.736676.30010
5x395x43Shared7.486675.9450021
5x446x52Shared4.46.610021
5x461LigShared3.266674.3050010
5x475x48Shared6.876676.191112
5x476x52Shared28.5827.8651111
5x47Ligd2_off5.0066701110
6x446x48Shared8.686677.0151111
6x447x45d2_off10.0701112
6x44Ligd2_off3.0266701110
6x486x51d2_off5.6766701111
6x486x52Shared3.347.521111
6x487x41Shared12.675.6251112
6x487x42d2_off4.1801111
6x48Ligd2_off17.0801110
6x516x52Shared7.863334.8251111
6x516x55Shared10.187.921112
6x517x38Shared5.625.841111
6x51LigShared7.6533314.421110
6x52LigShared8.646678.161110
6x547x34d2_off3.7466700021
6x557x34d2_off11.613300021
6x58E3.I403Shared3.7766710.620122
6x587x34Shared3.873338.720121
7x34LigShared4.076676.6850110
7x387x42Shared3.333333.7451111
7x38LigShared6.366676.1751110
7x42LigShared6.038.681110
7x397x42d2_off3.8566701221
5x36E2x51d2_off2.8333300021
E2.E181E2x51Shared2.733332.7350021
5x476x49Shared2.443.651112
3x294x61d2_on05.2150022
3x29E2x52d2_on03.840021
3x334x57d2_on04.8450012
3x366x48d2_on05.220011
3x406x48d2_on012.920121
4x565x461d2_on06.9654021
E2.N175E2x52d2_on07.080021
E2x51Ligd2_on06.8750010
5x365x39d2_on07.850022
5x43Ligd2_on06.260010
5x445x48d2_on04.450022
5x475x51d2_on08.041112
5x476x44d2_on05.361111
5x476x48d2_on04.011111
5x516x44d2_on08.5750121
6x487x45d2_on09.6051112
7x34E3.I403d2_on04.840112
5x36E2.N175d2_on04.0850022
2x603x28d2_on03.2751012

Location and physicochemical properties of the interaction partners of this ligand

Interactions of this ligand

Difference Members
Id Description
d2_off 6CM4-D2-Risperidone
6LUQ-D2-Haloperidol
7DFP-D2-Spiperone
d2_on 7JVR-D2-Bromoergocryptine-Gi1/β1/γ2
8IRS-D2-Rotigotine-Gi1/β1/γ2
Network Difference
Value d2_on d2_off
Imin 3.665 3.02333
Number of Linked Nodes 254 263
Number of Specific Nodes 4 (1.57%) 13  (4.94%)
Number of Shared Nodes 250 (98.43%) 250  (95.06%)
Number of Links 274 286
Number of Specific Links 105 (38.32%) 117  (40.91%)
Number of Shared Links 169 (61.68%) 169  (59.09%)
Number of Hubs 30 35
Number of Specific Hubs 10 (33.33%) 15  (42.86%)
Number of Shared Hubs 20 (66.67%) 20  (57.14%)
Average % Shared Neighbours (Jaccard) 46.94
Average % Shared Neighbours (Otsuka) 56.89
Average % Shared Neighbours (Overlap Coefficient) 67.90
Average % Shared Cliques (k3-6) 55.36
Graphlets Similarity 0.530965
Paths Difference
Value d2_on d2_off
Number Of Nodes in MetaPath 66 68
Specific Nodes in MetaPath 31 (46.97%) 33  (48.53%)
Shared Nodes in MetaPath 250 (98.43%) 250  (98.43%)
Number Of Links MetaPath 69 70
Specific Links in MetaPath 50 (72.46%) 51  (72.86%)
Shared Links in MetaPath 169 (61.68%) 169  (61.68%)
Number of Shortest Paths 65635 42176
Length Of Smallest Path 3 3
Average Path Length 13.8578 11.3797
Length of Longest Path 30 24
Minimum Path Strength 0.6475 0.79
Average Path Strength 6.55974 5.1597
Maximum Path Strength 18.0125 18.2217
Minimum Path Correlation 0.7 0.703333
Average Path Correlation 0.914361 0.9091
Maximum Path Correlation 0.99 0.99
Minimum % Of Corr. Nodes 4 5
Average % Of Corr. Nodes 40.5247 44.1614
Maximum % Of Corr. Nodes 100 100
Minimum Path Hubs % 0 0
Average Path Hubs % 44.5064 39.6197
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 d2_off_on.zip<



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