Orange: nodes, hubs and links specific of d2_off network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of d2_on 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_off Avg Int. Strength d2_on Avg Int. Strength d2_off Num Of Links d2_on Num Of Links ConSurf
11x35 d2_off050435
21x60 d2_off00438
32x66 d2_off00435
43x24 d2_off66.66670436
53x26 d2_off00436
63x50 d2_off1000639
74x39 d2_off00416
8E2x51 d2_off66.66670425
95x36 d2_off66.66670537
105x42 d2_off33.33330427
11E3.I403 d2_off00436
127x34 d2_off66.66670435
137x56 d2_off33.33330428
148x49 d2_off00427
151x46 Shared66.66670448
161x50 Shared66.6667100449
17E1x50 Shared100100669
18E1x52 Shared33.33330447
193x49 Shared100100458
203x51 Shared050448
215x39 Shared66.6667100448
225x47 Shared33.3333100469
235x58 Shared33.3333100559
246x44 Shared100100559
256x48 Shared100100679
266x51 Shared10050548
276x52 Shared66.666750558
287x30 Shared00446
297x39 Shared66.6667100558
307x42 Shared100100758
317x45 Shared66.666750449
327x53 Shared100100449
338x50 Shared66.6667100549
34Lig Shared10010014120
351x52 d2_on00248
36I1x50 d2_on00349
372x46 d2_on0100249
382x50 d2_on0100359
393x34 d2_on050347
40I2x53 d2_on0100050
414x61 d2_on66.666750348
42E2.N175 d2_on050147
435x51 d2_on00147
445x61 d2_on00349
   
Orange: nodes, hubs and links specific of d2_off network

Green: nodes, hubs and links shared by both networks

Purple: nodes, hubs and links specific of d2_on 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_off Recurrence d2_on Recurrence d2_off Hub1? d2_on Hub1? d2_off Hub2? d2_on Hub2? ConSurf1 ConSurf2
11x39 7x39 d2_off11.78721.61133NoNoYesYes78
27x39 7x42 d2_off18.36760YesYesYesYes88
36x48 7x42 d2_off28.04950YesYesYesYes98
43x39 6x44 d2_off79.12750NoNoYesYes99
52x50 3x39 d2_off24.32311.28907NoYesNoNo99
61x46 7x46 d2_off11.30888.90262YesYesNoNo89
72x57 7x42 d2_off21.27225.87801NoNoYesYes98
86x44 7x45 d2_off62.00960YesYesYesYes99
97x49 7x53 d2_off54.03320NoNoYesYes99
107x53 8x50 d2_off58.84040YesYesYesYes99
111x60 I1x50 d2_off15.58685.09584YesNoNoYes89
122x46 3x39 d2_off72.74980NoYesNoNo99
134x39 4x42 d2_off12.80050YesNoNoNo67
148x49 I1x50 d2_off12.8682.55799YesNoNoYes79
158x47 8x50 d2_off24.2953.85377NoNoYesYes99
168x47 8x49 d2_off12.90180NoNoYesNo97
172x38 4x42 d2_off88.62370NoNoNoNo77
182x38 3x49 d2_off81.23840.0805667NoNoYesYes78
192x39 3x49 d2_off69.83960.0201417NoNoYesYes88
202x39 3x50 d2_off68.26340NoNoYesNo89
215x461 Lig d2_off27.62177.63369NoNoYesYes80
223x37 5x461 d2_off27.07571.9336NoNoNoNo88
233x37 4x53 d2_off26.31580NoNoNoNo88
243x38 4x53 d2_off25.7360NoNoNoNo88
253x38 4x50 d2_off25.61782.2458NoNoNoNo89
262x53 2x57 d2_off16.89840NoNoNoNo89
272x53 3x35 d2_off15.4180NoNoNoNo87
282x63 Lig d2_off43.78830NoNoYesYes70
292x63 E1x50 d2_off42.52181.96381NoNoYesYes79
302x62 E1x52 d2_off15.13652.17194NoNoYesYes67
312x62 2x66 d2_off13.23950.308839NoNoYesNo65
325x39 E2x52 d2_off18.33940YesYesNoNo87
333x29 5x39 d2_off15.3110NoNoYesYes68
343x29 E2x51 d2_off14.28090NoNoYesNo65
353x40 6x44 d2_off13.62793.649NoNoYesYes99
363x40 5x50 d2_off12.63168.42929NoNoNoNo99
373x41 5x50 d2_off10.44750NoNoNoNo89
383x42 4x49 d2_off11.95616.72396NoNoNoNo89
393x41 4x49 d2_off11.56774.48823NoNoNoNo89
403x41 4x52 d2_off14.51732.2458NoNoNoNo87
413x50 6x37 d2_off59.57220YesNoNoNo98
425x58 5x61 d2_off43.72080YesYesNoYes99
433x51 5x60 d2_off11.7145.79744YesYesNoNo87
444x52 4x56 d2_off10.16040NoNoNoNo78
455x47 Lig d2_off16.8140YesYesYesYes90
465x47 5x48 d2_off11.03293.66578YesYesNoNo97
475x47 6x49 d2_off11.50012.32636YesYesNoNo97
486x36 8x47 d2_off11.4270NoNoNoNo99
496x36 7x56 d2_off10.0761.50727NoNoYesNo98
506x58 7x34 d2_off18.93051.59791NoNoYesNo55
516x58 E3.I403 d2_off17.5120.0234986NoNoYesNo56
528x48 8x49 d2_off18.75040NoNoYesNo57
538x48 8x51 d2_off12.73850NoNoNoNo59
541x39 2x61 d2_off10.29550.0402833NoNoNoNo78
555x65 6x31 d2_off15.74440NoNoNoNo87
566x28 6x31 d2_off12.68220NoNoNoNo67
575x68 6x28 d2_off11.14550NoNoNoNo86
582x45 4x50 d2_off26.10196.72396NoNoNoNo99
596x48 Lig d2_off59.33010YesYesYesYes90
606x44 6x48 Shared99.611661.1568YesYesYesYes99
612x50 7x46 Shared13.155111.3868NoYesNoNo99
621x50 2x50 Shared18.153751.8446YesYesNoYes99
637x45 7x49 Shared57.934155.3493YesYesNoNo99
648x50 I1x50 Shared28.437911.1518YesYesNoYes99
652x46 3x42 Shared72.147530.8738NoYesNoNo98
662x45 3x42 Shared79.003722.186NoNoNoNo98
672x45 4x46 Shared10013.3908NoNoNoNo99
684x42 4x46 Shared98.750411.1753NoNoNoNo79
697x42 Lig Shared13.008758.2463YesYesYesYes80
70E1x50 E1x52 Shared18.637811.558YesYesYesYes97
71E2x52 Lig Shared19.583523.2468NoNoYesYes70
725x58 6x37 Shared58.271973.1075YesYesNoNo98
733x51 5x61 Shared22.172825.8888YesYesNoYes89
745x61 5x65 Shared21.39623.4248NoYesNoNo98
757x34 Lig Shared27.32920.0208YesNoYesYes50
762x60 7x39 d2_on5.8598425.6739NoNoYesYes88
772x60 7x42 d2_on0.79369552.4925NoNoYesYes88
783x36 Lig d2_on1.9926854.9263NoNoYesYes80
793x36 6x48 d2_on055.3224NoNoYesYes89
806x48 7x45 d2_on060.4518YesYesYesYes99
812x50 7x49 d2_on041.6261NoYesNoNo99
826x52 Lig d2_on0.97382585.733YesYesYesYes80
836x48 6x52 d2_on9.7832861.8215YesYesYesYes98
841x50 7x50 d2_on8.100244.8186YesYesNoNo99
851x49 7x50 d2_on3.3267743.788NoNoNoNo99
861x48 1x49 d2_on1.666242.7507NoNoNoNo59
871x48 1x52 d2_on041.7067NoNoNoYes58
881x52 8x54 d2_on5.1224337.9905NoYesNoNo89
897x54 8x54 d2_on1.7168634.9324NoNoNoNo89
907x54 8x50 d2_on032.8611NoNoYesYes89
913x43 6x44 d2_on1.6155498.9996NoNoYesYes89
922x46 3x43 d2_on040.4142NoYesNoNo98
935x47 6x52 d2_on8.1339733.4419YesYesYesYes98
945x47 6x44 d2_on033.7541YesYesYesYes99
952x46 7x49 d2_on013.4748NoYesNoNo99
962x40 8x50 d2_on3.1410118.0872NoNoYesYes99
972x37 2x40 d2_on1.6943417.0936NoNoNoNo89
982x37 I2x53 d2_on015.875NoNoNoYes80
993x43 7x53 d2_on0100NoNoYesYes89
1003x33 Lig d2_on8.584331.0887NoNoYesYes80
1013x33 4x57 d2_on024.5661NoNoNoNo89
1023x34 4x57 d2_on1.5873922.7164NoYesNoNo79
1033x34 3x35 d2_on6.298913.3674NoYesNoNo77
1042x52 3x35 d2_on7.8468911.4774NoNoNoNo77
1052x60 3x28 d2_on025.9827NoNoNoNo87
1063x28 E1x50 d2_on3.3886920.6251NoNoYesYes79
1072x61 2x65 d2_on011.5076NoNoNoNo86
1083x50 7x53 d2_on049.478YesNoYesYes99
1093x50 5x58 d2_on047.1281YesNoYesYes99
1106x40 7x53 d2_on048.3366NoNoYesYes99
1115x58 6x40 d2_on047.0644YesYesNoNo99
1125x61 6x37 d2_on059.626NoYesNoNo98
1133x51 3x55 d2_on1.975814.4483YesYesNoNo88
1143x55 3x56 d2_on011.5714NoNoNoNo86
1155x43 Lig d2_on010.8329NoNoYesYes90
116E2.N175 E2x52 d2_on020.3297NoYesNoNo77
1175x58 6x41 d2_on3.8671514.4248YesYesNoNo98
1185x62 6x37 d2_on011.5613NoNoNoNo78
1195x65 6x30 d2_on018.198NoNoNoNo89
1205x69 6x30 d2_on010.5677NoNoNoNo69
1216x43 7x45 d2_on013.1827NoNoYesYes79
1226x43 7x52 d2_on1.6436810.2521NoNoNoNo78
1237x34 E3.I403 d2_on016.8653YesNoYesNo56
1247x30 E3.I403 d2_on7.8975515.0089YesYesYesNo66
1256x51 6x55 d2_on3.1184910.289YesYesNoNo88
1263x26 E2.N175 d2_on1.491711.2491YesNoNoYes67
1272x61 7x39 d2_on013.3371NoNoYesYes88
1282x46 2x50 d2_on020.5915NoYesNoYes99

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
3x32LigShared17.5214.021110
3x334x61Shared3.973333.7250012
3x33LigShared3.5533312.4450010
3x36LigShared12.57675.0750010
3x375x461Shared9.599.590021
3x406x44Shared3.95.0250122
4x615x39Shared5.276677.310022
E2.L174E2x51d2_off3.8066700021
5x39E2x52d2_off4.1866700021
E2x52LigShared4.736676.310010
5x395x43Shared7.486675.9450021
5x446x52Shared4.46.610021
5x461LigShared3.266674.330010
5x475x48Shared6.876676.191112
5x476x52Shared28.5827.8651111
5x47Ligd2_off5.0066701110
6x446x48Shared8.686677.0150121
6x447x45d2_off10.0700122
6x486x51d2_off5.6766701111
6x486x52Shared3.347.521111
6x487x41Shared12.675.6251112
6x487x42d2_off4.1801111
6x48Ligd2_off17.0801110
6x516x52Shared7.863334.8251111
6x516x55Shared10.187.921112
6x517x38Shared5.625.841111
6x51LigShared7.6533314.531110
6x52LigShared8.646678.211110
6x547x34d2_off3.7466700021
6x557x34d2_off11.613300021
6x58E3.I403Shared3.7766710.620122
6x587x34Shared3.873338.720121
7x34LigShared4.076676.710110
7x387x42Shared3.333333.7451111
7x38LigShared6.366676.2351110
7x42LigShared6.038.7651110
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_on06.9350010
5x365x39d2_on07.850022
5x43Ligd2_on06.310010
5x445x48d2_on04.450022
5x475x51d2_on08.041112
5x476x44d2_on05.361112
5x476x48d2_on04.011111
5x516x44d2_on08.5750122
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/&β;1/&γ;2
8IRS-D2-Rotigotine-Gi1/&β;1/&γ;2
Network Difference
Value d2_off d2_on
Imin 3.03333 3.665
Number of Linked Nodes 263 254
Number of Specific Nodes 13 (4.94%) 4  (1.57%)
Number of Shared Nodes 250 (95.06%) 250  (98.43%)
Number of Links 287 274
Number of Specific Links 115 (40.07%) 102  (37.23%)
Number of Shared Links 172 (59.93%) 172  (62.77%)
Number of Hubs 34 30
Number of Specific Hubs 14 (41.18%) 10  (33.33%)
Number of Shared Hubs 20 (58.82%) 20  (66.67%)
Average % Shared Neighbours (Jaccard) 47.59
Average % Shared Neighbours (Otsuka) 57.68
Average % Shared Neighbours (Overlap Coefficient) 68.81
Average % Shared Cliques (k3-6) 55.56
Graphlets Similarity 0.530759
Paths Difference
Value d2_off d2_on
Number Of Nodes in MetaPath 72 66
Specific Nodes in MetaPath 40 (55.56%) 34  (51.52%)
Shared Nodes in MetaPath 250 (95.06%) 250  (95.06%)
Number Of Links MetaPath 75 69
Specific Links in MetaPath 59 (78.67%) 53  (76.81%)
Shared Links in MetaPath 172 (59.93%) 172  (59.93%)
Number of Shortest Paths 43502 65635
Length Of Smallest Path 3 3
Average Path Length 13.7554 13.8578
Length of Longest Path 34 30
Minimum Path Strength 0.79 0.6475
Average Path Strength 5.74886 6.5657
Maximum Path Strength 18.2217 18.0375
Minimum Path Correlation 0.703333 0.7
Average Path Correlation 0.908467 0.914375
Maximum Path Correlation 0.99 0.99
Minimum % Of Corr. Nodes 3.22581 4
Average % Of Corr. Nodes 39.4011 40.5247
Maximum % Of Corr. Nodes 100 100
Minimum Path Hubs % 0 0
Average Path Hubs % 37.068 44.5064
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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