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.

Index Hub Avg Int. Strength Num Of Links Community ConSurf
1R:R:L105 6.8825458
2R:R:D120 7.2325409
3R:R:V127 4.92408
4R:R:M128 6.0675408
5R:R:Y139 8.0075403
6R:R:W141 7.01714747
7R:R:P142 6.676543
8R:R:L147 4.475445
9R:R:D155 10.4825428
10R:R:L157 4.5175406
11R:R:F158 7.55587
12R:R:H165 10.4525408
13R:R:R173 5.0325409
14R:R:Y174 4.092508
15R:R:F243 9.2025428
16R:R:M250 4.955498
17R:R:Y254 8.9425409
18R:R:F329 8.3498
19R:R:F332 5.8375409
20R:R:W336 7.68728
21R:R:F339 5.944527
22R:R:F340 11.198527
23R:R:I344 3.9575405
24R:R:F365 5.988505
25R:R:W367 6.815626
26R:R:Y370 5.98727
27R:R:N376 6.5225409
28R:R:P377 5.565409
29R:R:Y380 7.5625409
30R:R:F383 4.7945117
31R:R:Y387 8.63333658
32R:R:F391 6.334506
33R:R:Y394 5.3925404
34S:S:I85 4.4416
35S:S:E102 4.85436
36S:S:L105 6.6425438
37S:S:F112 5.22167668
38S:S:M128 5.44518
39S:S:Y139 7.7275403
40S:S:W141 7.75429717
41S:S:P142 6.668513
42S:S:W151 6.535415
43S:S:Y153 8.435146
44S:S:L157 5.6354146
45S:S:H165 7.1454138
46S:S:C227 5.75419
47S:S:Y254 7.3675409
48S:S:I258 5.3575405
49S:S:Q319 4.51405
50S:S:F329 6.546518
51S:S:F332 6.3525419
52S:S:W336 9.222518
53S:S:F339 7.38167617
54S:S:F340 13.36417
55S:S:V347 5.99254155
56S:S:I358 2.764504
57S:S:F365 5.93405
58S:S:W367 6.76875816
59S:S:Y370 8.925417
60S:S:Y380 9.305409
61S:S:Y387 7.57833638
62S:S:F391 7.5625406
63S:S:R393 7.53434
64S:S:Y394 7.58534
65L:L:?1 9.91111920
66M:M:?1 8.991671210
   

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.

Index Node1 Node2 Recurrence Int. Strength Hub1? Hub2? Community ConSurf1 ConSurf2
1S:S:I210 S:S:Y153 10.2413.63NoYes066
2S:S:I210 S:S:V156 10.98864.61NoNo066
3M:M:?1 S:S:V156 11.73049.95YesNo006
4M:M:?1 S:S:D155 15.777217.22YesNo008
5S:S:D155 S:S:Y370 13.19389.2NoYes087
6S:S:M128 S:S:Y370 14.01939.58YesYes187
7S:S:M128 S:S:T88 16.88844.52YesNo087
8S:S:A374 S:S:T88 15.38171.68NoNo067
9S:S:A374 S:S:L87 13.86923.15NoNo064
10S:S:L87 S:S:V83 10.8272.98NoNo044
11S:S:F339 S:S:V366 25.60836.55YesNo176
12S:S:V366 S:S:W367 19.07923.68NoYes166
13M:M:?1 S:S:W336 35.179713.69YesYes108
14S:S:F332 S:S:W336 61.62799.02YesYes198
15S:S:F332 S:S:L166 61.18926.09YesNo198
16S:S:F329 S:S:L166 59.16583.65YesNo188
17S:S:F329 S:S:V328 51.97583.93YesNo088
18S:S:N376 S:S:V328 51.54285.91NoNo098
19S:S:N376 S:S:Y380 51.10413.49NoYes099
20S:S:V95 S:S:Y380 14.22728.83NoYes099
21S:S:P377 S:S:V95 13.43633.53NoNo099
22S:S:N92 S:S:P377 11.83728.15NoNo099
23S:S:Y380 S:S:Y387 34.651517.87YesYes098
24S:S:L105 S:S:Y387 14.087.03YesYes388
25S:S:E102 S:S:L105 10.91645.3YesYes368
26S:S:L113 S:S:Y380 11.01757.03NoYes089
27S:S:I169 S:S:L113 10.2152.85NoNo098
28M:M:?1 S:S:W151 15.25763.8YesYes105
29S:S:W141 S:S:W151 13.3936.56YesYes175
30S:S:F329 S:S:Y254 15.79166.19YesYes089
31S:S:I258 S:S:Y254 12.639610.88YesYes059
32M:M:?1 S:S:F340 14.622617.08YesYes107
33S:S:F340 S:S:S239 18.49625.28YesNo076
34S:S:I344 S:S:S239 17.45424.64NoNo056
35S:S:I344 S:S:I348 16.40647.36NoNo054
36S:S:I348 S:S:M345 15.35294.37NoNo044
37S:S:C349 S:S:M345 14.29351.62NoNo034
38S:S:C349 S:S:C353 13.22857.28NoNo033
39S:S:C353 S:S:I358 12.15761.64NoYes034
40S:S:N384 S:S:Y387 11.0295.81NoYes098
41S:S:K320 S:S:N384 10.2156.99NoNo089
42R:R:W367 R:R:Y370 15.15085.79YesYes267
43R:R:N92 R:R:P377 15.91288.15NoYes099
44R:R:D120 R:R:N92 18.048813.46YesNo099
45R:R:D120 R:R:L116 88.09934.07YesNo099
46R:R:H165 R:R:L116 89.03459YesNo089
47R:R:H165 R:R:W200 93.765310.58YesNo089
48R:R:A161 R:R:W200 94.55047.78NoNo089
49R:R:A161 R:R:S203 94.93433.42NoNo088
50R:R:L157 R:R:S203 97.45994.5YesNo068
51R:R:F158 R:R:L157 1006.09YesYes076
52R:R:F158 R:R:L123 82.83457.31YesNo077
53R:R:L123 R:R:Y370 70.44023.52NoYes077
54R:R:N376 R:R:P377 15.28366.52YesYes099
55R:R:D120 R:R:N376 70.0134.04YesYes099
56R:R:F391 R:R:V95 34.97475.24YesNo069
57R:R:P377 R:R:V95 25.86813.53YesNo099
58R:R:V95 R:R:Y380 13.03513.79NoYes099
59R:R:N376 R:R:Y380 55.15958.14YesYes099
60R:R:F391 R:R:Y387 13.63835.16YesYes068
61R:R:Y380 R:R:Y387 42.52568.94YesYes098
62R:R:F158 R:R:L126 11.58033.65YesNo875
63R:R:F125 R:R:L126 13.70474.87NoNo045
64R:R:F125 R:R:M121 12.83013.73NoNo047
65R:R:I93 R:R:M121 11.94982.92NoNo037
66R:R:I93 R:R:M97 11.06362.92NoNo034
67R:R:M97 R:R:Y394 10.17175.99NoYes044
68R:R:N110 R:R:Y387 23.810110.47NoYes598
69R:R:N107 R:R:N110 23.13474.09NoNo079
70R:R:N107 R:R:T109 21.33354.39NoNo078
71R:R:R173 R:R:T109 20.42436.47YesNo098
72R:R:L123 R:R:V127 19.35924.47NoYes078
73R:R:D155 R:R:Y370 13.476712.64YesYes287
74R:R:D155 R:R:V127 28.66795.84YesYes088
75R:R:L154 R:R:V127 19.49494.47NoYes058
76R:R:F158 R:R:L154 16.3926.09YesNo875
77R:R:V127 R:R:W151 26.98514.9YesNo085
78R:R:W141 R:R:W151 23.896710.31YesNo075
79L:L:?1 R:R:L229 15.65314.62YesNo004
80L:L:?1 R:R:D155 32.607919.03YesYes208
81L:L:?1 R:R:W336 12.521312.17YesYes208
82R:R:W336 R:R:Y370 48.12243.86YesYes287
83L:L:?1 R:R:V156 11.18497.96YesNo006
84R:R:F332 R:R:W336 26.89287.02YesYes098
85L:L:?1 R:R:I163 11.26283.81YesNo008
86R:R:F332 R:R:L166 26.32136.09YesNo098
87R:R:F329 R:R:L166 20.54554.87YesNo988
88R:R:F329 R:R:S170 14.1816.61YesNo089
89R:R:S170 R:R:T253 13.20546.4NoNo095
90R:R:E318 R:R:R173 11.98154.65NoYes089
91R:R:T253 R:R:Y174 11.23684.99NoYes058
92R:R:F234 R:R:L229 11.26864.87NoNo074
93R:R:E318 R:R:N317 11.01461.31NoNo086
94R:R:F383 R:R:L382 30.31327.31YesNo075
95R:R:L382 R:R:T381 33.65282.95NoNo057
96R:R:F391 R:R:T381 36.98663.89YesNo067
97R:R:F383 R:R:I327 16.88273.77YesNo1176
98R:R:I327 R:R:L331 13.52862.85NoNo066
99R:R:F339 R:R:W336 11.04068.02YesYes278
100R:R:L362 R:R:N343 20.99584.12NoNo037
101R:R:F339 R:R:N343 22.34954.83YesNo077
102S:S:F339 S:S:W336 28.03877.02YesYes178
103S:S:F339 S:S:F340 12.98029.65YesYes177
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
S:S:D155 S:S:V127 10.22 0 No No 8 8 1 2
S:S:V130 S:S:W141 3.68 1 No Yes 4 7 2 2
S:S:V130 S:S:W151 12.26 1 No Yes 4 5 2 1
S:S:W141 S:S:W151 6.56 1 Yes Yes 7 5 2 1
S:S:I152 S:S:W151 3.52 0 No Yes 5 5 2 1
M:M:?1 S:S:W151 3.8 1 Yes Yes 0 5 0 1
S:S:I152 S:S:L229 5.71 0 No No 5 4 2 1
S:S:D155 S:S:Y370 9.2 0 No Yes 8 7 1 2
M:M:?1 S:S:D155 17.22 1 Yes No 0 8 0 1
S:S:I210 S:S:V156 4.61 0 No No 6 6 2 1
M:M:?1 S:S:V156 9.95 1 Yes No 0 6 0 1
M:M:?1 S:S:S159 12.03 1 Yes No 0 7 0 1
S:S:S242 S:S:T160 7.99 0 No No 6 7 1 2
M:M:?1 S:S:L229 8.32 1 Yes No 0 4 0 1
M:M:?1 S:S:V235 3.98 1 Yes No 0 6 0 1
S:S:F340 S:S:S239 5.28 1 Yes No 7 6 1 2
M:M:?1 S:S:S242 6.02 1 Yes No 0 6 0 1
S:S:F243 S:S:F340 21.43 0 No Yes 8 7 2 1
S:S:F332 S:S:W336 9.02 1 Yes Yes 9 8 2 1
S:S:F332 S:S:S372 5.28 1 Yes No 9 9 2 2
S:S:F339 S:S:W336 7.02 1 Yes Yes 7 8 1 1
S:S:G369 S:S:W336 12.67 0 No Yes 7 8 2 1
S:S:S372 S:S:W336 3.71 1 No Yes 9 8 2 1
M:M:?1 S:S:W336 13.69 1 Yes Yes 0 8 0 1
S:S:F339 S:S:F340 9.65 1 Yes Yes 7 7 1 1
S:S:F339 S:S:N343 7.25 1 Yes No 7 7 1 1
S:S:F339 S:S:L362 4.87 1 Yes No 7 3 1 2
S:S:F339 S:S:V366 6.55 1 Yes No 7 6 1 2
M:M:?1 S:S:F339 8.95 1 Yes Yes 0 7 0 1
M:M:?1 S:S:F340 17.08 1 Yes Yes 0 7 0 1
S:S:L362 S:S:N343 5.49 1 No No 3 7 2 1
M:M:?1 S:S:N343 4.58 1 Yes No 0 7 0 1
S:S:V366 S:S:Y370 6.31 1 No Yes 6 7 2 2
S:S:V235 S:S:V347 3.21 0 No Yes 6 5 1 2
S:S:F234 S:S:L229 2.44 0 No No 7 4 2 1
M:M:?1 S:S:G238 2.28 1 Yes No 0 6 0 1
S:S:G238 S:S:I237 1.76 0 No No 6 4 1 2

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

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:D155 R:R:V127 5.84 2 Yes Yes 8 8 1 2
R:R:I152 R:R:I210 4.42 0 No No 5 6 2 2
R:R:I152 R:R:L229 8.56 0 No No 5 4 2 1
R:R:D155 R:R:S159 4.42 2 Yes No 8 7 1 1
R:R:D155 R:R:Y370 12.64 2 Yes Yes 8 7 1 2
L:L:?1 R:R:D155 19.03 2 Yes Yes 0 8 0 1
R:R:I210 R:R:V156 4.61 0 No No 6 6 2 1
L:L:?1 R:R:V156 7.96 2 Yes No 0 6 0 1
L:L:?1 R:R:S159 14.04 2 Yes No 0 7 0 1
R:R:I163 R:R:P246 5.08 0 No No 8 9 1 2
R:R:F332 R:R:I163 6.28 0 Yes No 9 8 2 1
L:L:?1 R:R:I163 3.81 2 Yes No 0 8 0 1
R:R:F234 R:R:L229 4.87 0 No No 7 4 2 1
L:L:?1 R:R:L229 4.62 2 Yes No 0 4 0 1
L:L:?1 R:R:V235 3.98 2 Yes No 0 6 0 1
R:R:F340 R:R:S239 3.96 2 Yes No 7 6 1 2
R:R:F243 R:R:W336 4.01 2 Yes Yes 8 8 2 1
R:R:F243 R:R:F340 22.51 2 Yes Yes 8 7 2 1
R:R:F332 R:R:W336 7.02 0 Yes Yes 9 8 2 1
R:R:F339 R:R:W336 8.02 2 Yes Yes 7 8 1 1
R:R:F340 R:R:W336 6.01 2 Yes Yes 7 8 1 1
R:R:G369 R:R:W336 12.67 0 No Yes 7 8 2 1
R:R:W336 R:R:Y370 3.86 2 Yes Yes 8 7 1 2
L:L:?1 R:R:W336 12.17 2 Yes Yes 0 8 0 1
R:R:F339 R:R:F340 6.43 2 Yes Yes 7 7 1 1
R:R:F339 R:R:N343 4.83 2 Yes No 7 7 1 2
R:R:F339 R:R:V366 3.93 2 Yes No 7 6 1 2
L:L:?1 R:R:F339 6.51 2 Yes Yes 0 7 0 1
L:L:?1 R:R:F340 17.08 2 Yes Yes 0 7 0 1
R:R:V366 R:R:Y370 5.05 0 No Yes 6 7 2 2

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 6WH4_poly
Class A
SubFamily Amine
Type 5-Hydroxytryptamine
SubType 5-HT2A
Species Homo sapiens
Ligand Methiothepin
Other Ligand(s) -
Protein Partners -
PDB Resolution 3.4
Date 2020-09-23
D.O.I. 10.1016/j.cell.2020.08.024
Net Summary
Imin 3.42
Number of Linked Nodes 525
Number of Links 565
Number of Hubs 66
Number of Links mediated by Hubs 268
Number of Communities 15
Number of Nodes involved in Communities 88
Number of Links involved in Communities 115
Path Summary
Number Of Nodes in MetaPath 104
Number Of Links MetaPath 103
Number of Shortest Paths 98194
Length Of Smallest Path 3
Average Path Length 14.8242
Length of Longest Path 36
Minimum Path Strength 1.265
Average Path Strength 6.29656
Maximum Path Strength 28.78
Minimum Path Correlation 0.71
Average Path Correlation 0.969826
Maximum Path Correlation 1
Minimum % Of Corr. Nodes 6.66667
Average % Of Corr. Nodes 66.4174
Maximum % Of Corr. Nodes 100
Minimum Path Hubs % 0
Average Path Hubs % 43.8661
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 .
Code89F
PDB ResiduesL:L:?1 M:M:?1
Environment DetailsOpen EMBL-EBI Page
Code89F
Name1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SynonymsMethiothepin; Metitepine
Identifier1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
FormulaC20 H24 N2 S2
Molecular Weight356.548
SMILESCN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC
PubChem7059581
Formal Charge0
Total Atoms48
Total Chiral Atoms1
Total Bonds51
Total Aromatic Bonds12

PDBsumOpen PDBsum Page
ChainR
ProteinReceptor
UniProtP28223
Sequence
>6WH4_poly_Chain_R
LQEKNWSAL LTAVVIILT IAGNILVIM AVSLEKKLQ NATNYFLMS 
LAIADMLLG FLVMPVSML TILYGYRWP LPSKLCAVW IYLDVLFST 
ASIMHLCAI SLDRYVAIQ NPIHHSRFN SRTKAFLKI IAVWTISVG 
ISMPIPVFG LSKVFKEGS CLLADDNFV LIGSFVSFF IPATIMVIT 
YFLTIKSLQ KEATMQSIS NEQKACKVL GIVFFLFVV MWCPFFITN 
IMAVICKES CNEDVIGAL LNVFVWIGY ASSAVNPLV YTLFNKTYR 
SAFSRYIQC QY


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 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
6A93AAmine5-Hydroxytryptamine5-HT2AHomo sapiensRisperidone--32019-02-1310.1038/s41594-018-0180-z
6A94AAmine5-Hydroxytryptamine5-HT2AHomo sapiensZotepine--2.92019-02-1310.1038/s41594-018-0180-z
6WGTAAmine5-Hydroxytryptamine5-HT2AHomo sapiensLSD--3.42020-09-2310.1016/j.cell.2020.08.024
6WH4AAmine5-Hydroxytryptamine5-HT2AHomo sapiensMethiothepin--3.42020-09-2310.1016/j.cell.2020.08.024
6WHAAAmine5-Hydroxytryptamine5-HT2AHomo sapiensDB13948-chim(NtGi2L-Gs-CtGq)/&β;1/&γ;23.362020-09-2310.1016/j.cell.2020.08.024
7RANAAmine5-Hydroxytryptamine5-HT2AHomo sapiensPubChem 164575847-chim(NtGi2L-Gs-CtGq)/&β;1/&γ;23.452022-07-0610.1038/s41586-022-05258-z
7VODAAmine5-Hydroxytryptamine5-HT2AHomo sapiensCariprazine--3.32021-12-2210.1038/s41593-021-00971-w
7VOEAAmine5-Hydroxytryptamine5-HT2AHomo sapiensAripiprazole--2.92021-12-2210.1038/s41593-021-00971-w
7WC4AAmine5-Hydroxytryptamine5-HT2AHomo sapiensSerotonin--3.22022-01-2610.1126/science.abl8615
7WC5AAmine5-Hydroxytryptamine5-HT2AHomo sapiensPsilocin--3.22022-01-2610.1126/science.abl8615
7WC6AAmine5-Hydroxytryptamine5-HT2AHomo sapiensLSD--2.62022-01-2610.1126/science.abl8615
7WC7AAmine5-Hydroxytryptamine5-HT2AHomo sapiensLisuride--2.62022-01-2610.1126/science.abl8615
7WC8AAmine5-Hydroxytryptamine5-HT2AHomo sapiensLumateperone--2.452022-01-2610.1126/science.abl8615
7WC9AAmine5-Hydroxytryptamine5-HT2AHomo sapiensPubChem 162421364--2.52022-01-2610.1126/science.abl8615
8JT8AAmine5-Hydroxytryptamine5-HT2AHomo sapiens(R)-IHCH-7179--2.72024-02-28To be published
6WGT (Dimer)AAmine5-Hydroxytryptamine5-HT2AHomo sapiensLSD--3.42020-09-2310.1016/j.cell.2020.08.024
6WH4 (Dimer)AAmine5-Hydroxytryptamine5-HT2AHomo sapiensMethiothepin--3.42020-09-2310.1016/j.cell.2020.08.024




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 6WH4_poly.zip



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