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:F70 3.93617
2R:R:M81 3.09407
3R:R:I96 3.034505
4R:R:Y97 6.522507
5R:R:N100 9.602549
6R:R:T111 4.215417
7R:R:M112 7.902517
8R:R:W124 9.60167618
9R:R:F126 11.062507
10R:R:Y140 7.2475405
11R:R:T144 7.08447
12R:R:R156 6.68167669
13R:R:Y157 6.876507
14R:R:W183 9.795449
15R:R:V189 4.3675405
16R:R:F214 6.828506
17R:R:W222 8.56487
18R:R:K227 7.38404
19R:R:F235 7.4275408
20R:R:Y246 8.7825408
21R:R:F283 9.378519
22R:R:W287 7.42375818
23R:R:I316 6.96415
24R:R:Y320 10.5725416
25R:R:N322 7.86419
26R:R:N326 6.8425409
27R:R:Y330 7.1775409
28R:R:E335 5.865404
29R:R:F337 7.30667658
30R:R:F341 6.235406
31R:R:F346 3.482504
32S:S:V69 3.9475407
33S:S:F70 4.234507
34S:S:Y97 6.4637
35S:S:D105 7.945429
36S:S:T111 4.455427
37S:S:M112 9.28407
38S:S:W124 9.49571728
39S:S:F126 10.6967607
40S:S:Y140 6.7225405
41S:S:M142 6.8975427
42S:S:F143 7.2375406
43S:S:T144 7.7275407
44S:S:R156 5.84667639
45S:S:Y157 7.25254107
46S:S:C161 5.36754107
47S:S:H162 6.61254106
48S:S:R170 6.62636
49S:S:R202 6.35754112
50S:S:V207 4.134113
51S:S:F214 6.198506
52S:S:L224 2.7375403
53S:S:K227 8.1825404
54S:S:F235 7.7225408
55S:S:Y246 10.5725408
56S:S:F283 10.162529
57S:S:W287 7.26667628
58S:S:F293 4.1625405
59S:S:N322 6.682529
60S:S:N326 6.026529
61S:S:Y330 7.005409
62S:S:F337 7.00333698
63S:S:F341 5.2406
64S:S:R342 8.015405
65L:L:?1 9.202311310
66M:M:?1 9.406921320
   

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
1R:R:F70 R:R:M112 72.23324.98YesYes177
2R:R:F70 S:S:S67 90.8713.96YesNo074
3R:R:S67 S:S:S67 90.96796.52NoNo044
4R:R:S67 S:S:F70 91.09023.96NoYes047
5S:S:F70 S:S:M112 91.94666.22YesYes077
6S:S:M112 S:S:Y320 10017.96YesNo076
7M:M:?1 S:S:Y320 97.577115.98YesNo206
8M:M:?1 S:S:V134 34.97663.87YesNo006
9S:S:V134 S:S:W124 34.03297.36NoYes068
10S:S:F126 S:S:W124 44.493319.04YesYes078
11M:M:?1 S:S:C210 35.9764.12YesNo209
12S:S:C210 S:S:W124 34.031320.89NoYes298
13R:R:F70 R:R:P113 19.81354.33YesNo078
14S:S:M112 S:S:V69 13.93664.56YesYes077
15R:R:F341 R:R:L79 79.55266.09YesNo066
16R:R:F344 R:R:L79 79.49384.87NoNo046
17R:R:C345 R:R:F344 79.13162.79NoNo054
18R:R:C345 R:R:F346 79.06962.79NoYes054
19R:R:F346 S:S:F341 78.66294.29YesYes046
20S:S:F337 S:S:F341 78.82186.43YesYes086
21S:S:F337 S:S:Y330 80.55035.16YesYes089
22S:S:N326 S:S:Y330 94.70628.14YesYes099
23S:S:N322 S:S:N326 91.86086.81YesYes299
24S:S:N322 S:S:W287 92.66944.52YesYes298
25M:M:?1 S:S:W287 96.39835.17YesYes208
26R:R:M112 R:R:Y320 71.596117.96YesYes176
27L:L:?1 R:R:Y320 62.451113.7YesYes106
28L:L:?1 R:R:W287 35.01955.91YesYes108
29R:R:N322 R:R:W287 25.99226.78YesYes198
30R:R:N322 R:R:N326 28.66299.54YesYes099
31R:R:N326 R:R:Y330 30.45668.14YesYes099
32R:R:N100 R:R:W183 15.345910.17YesYes499
33R:R:I182 R:R:N100 35.79494.25NoYes479
34R:R:F147 R:R:I182 36.64647.54NoNo067
35R:R:F143 R:R:F147 37.22164.29NoNo066
36R:R:F143 R:R:V189 38.11769.18NoYes065
37R:R:V189 R:R:Y139 40.4155.05YesNo055
38L:L:?1 R:R:Y139 41.17766.09YesNo005
39R:R:F337 R:R:F341 80.02929.65YesYes086
40R:R:A175 R:R:Y97 23.3316.67NoYes077
41R:R:A175 R:R:I96 23.91254.87NoYes075
42R:R:I96 R:R:K91 60.01721.45YesNo057
43R:R:I84 R:R:K91 61.43121.45NoNo077
44R:R:F337 R:R:I84 62.13663.77YesNo087
45R:R:N179 R:R:Y97 44.63954.65NoYes077
46R:R:I96 R:R:N179 34.68114.25YesNo057
47R:R:N100 R:R:N179 33.251220.43YesNo097
48R:R:M152 R:R:Y97 57.3565.99NoYes087
49R:R:M152 R:R:V276 55.66876.09NoNo088
50R:R:R156 R:R:V276 19.50216.54YesNo098
51R:R:F337 R:R:I98 34.29983.77YesNo088
52R:R:F114 R:R:P113 18.9465.78NoNo058
53R:R:F114 R:R:F126 19.266916.08NoYes057
54L:L:?1 R:R:I316 10.59864.63YesYes105
55R:R:I316 R:R:Y312 15.569913.3YesNo054
56S:S:I316 S:S:Y312 11.769610.88NoNo054
57S:S:I316 S:S:Q115 12.81975.49NoNo057
58M:M:?1 S:S:Q115 13.88267.78YesNo007
59R:R:M121 R:R:P125 23.47726.71NoNo041
60R:R:F126 R:R:P125 24.751413YesNo071
61R:R:S123 R:R:V207 10.56051.62NoNo043
62R:R:M121 R:R:S123 22.19983.07NoNo044
63R:R:F126 R:R:W124 23.7615.03YesYes078
64L:L:?1 R:R:C210 13.75714.12YesNo109
65L:L:?1 R:R:V134 12.84673.87YesNo006
66R:R:I208 R:R:S123 10.56053.1NoNo044
67R:R:H291 R:R:W287 13.19634.23NoYes188
68R:R:V276 R:R:Y246 35.17373.79NoYes088
69R:R:M249 R:R:Y157 21.25613.59NoYes087
70R:R:M249 R:R:Y246 23.00693.59NoYes088
71R:R:F214 R:R:Y219 11.834712.38YesNo061
72R:R:D223 R:R:Y219 14.163812.64NoNo041
73R:R:D223 R:R:K227 15.323616.59NoYes044
74R:R:I294 R:R:K227 21.0757.27NoYes054
75L:L:?1 R:R:I294 19.344810.19YesNo005
76R:R:F235 R:R:H291 20.07415.84YesNo088
77R:R:L269 R:R:R156 10.68442.43NoYes069
78R:R:D334 R:R:F337 10.690811.94NoYes088
79S:S:I98 S:S:Y330 77.75579.67NoYes089
80S:S:I98 S:S:M152 77.02174.37NoNo088
81S:S:M152 S:S:Y97 43.3597.18NoYes087
82S:S:M152 S:S:V276 35.4667.61NoNo088
83S:S:R156 S:S:V276 17.23655.23YesNo098
84S:S:N179 S:S:Y97 25.48544.65NoYes077
85S:S:M151 S:S:Y97 14.19565.99NoYes367
86S:S:N100 S:S:N179 16.90620.43NoNo097
87S:S:N100 S:S:W183 11.96669.04NoNo099
88S:S:F126 S:S:P125 20.41414.45YesNo071
89S:S:M121 S:S:P125 18.38686.71NoNo041
90S:S:T199 S:S:W124 18.38684.85NoYes048
91S:S:D128 S:S:T199 12.285914.45NoNo024
92S:S:D128 S:S:G198 10.24595.03NoNo024
93M:M:?1 S:S:Y139 13.11524.57YesNo005
94S:S:L212 S:S:Y139 12.03975.86NoNo045
95S:S:H291 S:S:W287 11.30564.23NoYes288
96S:S:V276 S:S:Y246 18.78557.57NoYes088
97S:S:M151 S:S:V154 13.2634.56NoNo066
98S:S:R156 S:S:T273 12.37176.47YesNo096
99S:S:M249 S:S:Y246 12.257310.78NoYes088
100S:S:M249 S:S:V160 11.31524.56NoNo088
101S:S:C245 S:S:V154 12.30023.42NoNo076
102S:S:C245 S:S:Y157 11.35654.03NoYes077
103S:S:M121 S:S:S123 16.35633.07NoNo044
104S:S:S123 S:S:V207 14.32271.62NoYes043
105S:S:F214 S:S:L212 10.96097.31YesNo064
106M:M:?1 S:S:I294 17.07299.26YesNo205
107S:S:I294 S:S:K227 16.05297.27NoYes054
108S:S:F235 S:S:H291 15.901913.58YesNo088
109S:S:L269 S:S:T273 10.34135.9NoNo066
110R:R:I98 R:R:Y330 33.991612.09NoYes089
111R:R:V134 R:R:W124 11.9927.36NoYes068
112R:R:C210 R:R:W124 11.990423.51NoYes198
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:I137 S:S:T111 4.56 0 No Yes 5 7 2 1
S:S:T111 S:S:Y320 4.99 2 Yes No 7 6 1 1
M:M:?1 S:S:T111 6.7 2 Yes Yes 0 7 0 1
S:S:M112 S:S:Y320 17.96 0 Yes No 7 6 2 1
S:S:I316 S:S:Q115 5.49 0 No No 5 7 2 1
M:M:?1 S:S:Q115 7.78 2 Yes No 0 7 0 1
S:S:C131 S:S:W124 7.84 2 No Yes 9 8 2 2
S:S:V134 S:S:W124 7.36 0 No Yes 6 8 1 2
S:S:C210 S:S:W124 20.89 2 No Yes 9 8 1 2
S:S:C131 S:S:C210 7.28 2 No No 9 9 2 1
M:M:?1 S:S:V134 3.87 2 Yes No 0 6 0 1
M:M:?1 S:S:D138 37 2 Yes No 0 6 0 1
S:S:L212 S:S:Y139 5.86 0 No No 4 5 2 1
M:M:?1 S:S:Y139 4.57 2 Yes No 0 5 0 1
S:S:F143 S:S:M142 4.98 0 Yes Yes 6 7 2 1
S:S:M142 S:S:W287 5.82 2 Yes Yes 7 8 1 1
S:S:H291 S:S:M142 3.94 2 No Yes 8 7 2 1
M:M:?1 S:S:M142 12.85 2 Yes Yes 0 7 0 1
S:S:F143 S:S:V230 6.55 0 Yes No 6 5 2 1
M:M:?1 S:S:C210 4.12 2 Yes No 0 9 0 1
S:S:I294 S:S:K227 7.27 2 No Yes 5 4 1 2
M:M:?1 S:S:V230 6.77 2 Yes No 0 5 0 1
S:S:F283 S:S:W287 21.05 2 Yes Yes 9 8 2 1
S:S:F283 S:S:N322 9.67 2 Yes Yes 9 9 2 2
S:S:H291 S:S:W287 4.23 2 No Yes 8 8 2 1
S:S:N322 S:S:W287 4.52 2 Yes Yes 9 8 2 1
M:M:?1 S:S:W287 5.17 2 Yes Yes 0 8 0 1
S:S:I290 S:S:I294 4.42 2 No No 6 5 1 1
M:M:?1 S:S:I290 4.63 2 Yes No 0 6 0 1
M:M:?1 S:S:I294 9.26 2 Yes No 0 5 0 1
M:M:?1 S:S:Y320 15.98 2 Yes No 0 6 0 1
M:M:?1 S:S:L135 3.59 2 Yes No 0 4 0 1
S:S:G319 S:S:W287 2.81 0 No Yes 7 8 2 1
S:S:T110 S:S:T111 1.57 0 No Yes 4 7 2 1

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:I137 R:R:T111 4.56 0 No Yes 5 7 2 1
R:R:T111 R:R:Y320 4.99 1 Yes Yes 7 6 1 1
L:L:?1 R:R:T111 5.74 1 Yes Yes 0 7 0 1
R:R:M112 R:R:Y320 17.96 1 Yes Yes 7 6 2 1
R:R:I316 R:R:Q115 5.49 1 Yes No 5 7 1 1
R:R:Q115 R:R:Y320 5.64 1 No Yes 7 6 1 1
L:L:?1 R:R:Q115 9.5 1 Yes No 0 7 0 1
R:R:C131 R:R:W124 5.22 1 No Yes 9 8 2 2
R:R:V134 R:R:W124 7.36 0 No Yes 6 8 1 2
R:R:C210 R:R:W124 23.51 1 No Yes 9 8 1 2
R:R:C131 R:R:C210 7.28 1 No No 9 9 2 1
L:L:?1 R:R:V134 3.87 1 Yes No 0 6 0 1
L:L:?1 R:R:D138 33.47 1 Yes No 0 6 0 1
R:R:V189 R:R:Y139 5.05 0 Yes No 5 5 2 1
L:L:?1 R:R:Y139 6.09 1 Yes No 0 5 0 1
R:R:N141 R:R:W287 4.52 0 No Yes 8 8 2 1
R:R:M142 R:R:W287 6.98 1 No Yes 7 8 1 1
R:R:H291 R:R:M142 5.25 1 No No 8 7 2 1
L:L:?1 R:R:M142 11.01 1 Yes No 0 7 0 1
L:L:?1 R:R:C210 4.12 1 Yes No 0 9 0 1
R:R:I294 R:R:K227 7.27 0 No Yes 5 4 1 2
L:L:?1 R:R:V230 8.7 1 Yes No 0 5 0 1
R:R:F283 R:R:W287 22.05 1 Yes Yes 9 8 2 1
R:R:F283 R:R:N322 7.25 1 Yes Yes 9 9 2 2
R:R:I290 R:R:W287 4.7 0 No Yes 6 8 2 1
R:R:H291 R:R:W287 4.23 1 No Yes 8 8 2 1
R:R:G319 R:R:W287 4.22 0 No Yes 7 8 2 1
R:R:N322 R:R:W287 6.78 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W287 5.91 1 Yes Yes 0 8 0 1
R:R:I290 R:R:I294 4.42 0 No No 6 5 2 1
R:R:I290 R:R:I316 4.42 0 No Yes 6 5 2 1
L:L:?1 R:R:I294 10.19 1 Yes No 0 5 0 1
R:R:I316 R:R:Y312 13.3 1 Yes No 5 4 1 2
L:L:?1 R:R:I316 4.63 1 Yes Yes 0 5 0 1
L:L:?1 R:R:Y320 13.7 1 Yes Yes 0 6 0 1
L:L:?1 R:R:L135 2.7 1 Yes No 0 4 0 1
R:R:T110 R:R:T111 1.57 0 No Yes 4 7 2 1

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 4DJH_poly
Class A
SubFamily Peptide
Type Opioid
SubType KOP
Species Homo sapiens
Ligand JDTic
Other Ligand(s) -
Protein Partners -
PDB Resolution 2.9
Date 2012-03-21
D.O.I. 10.1038/nature10939
Net Summary
Imin 3.79
Number of Linked Nodes 545
Number of Links 582
Number of Hubs 66
Number of Links mediated by Hubs 281
Number of Communities 12
Number of Nodes involved in Communities 70
Number of Links involved in Communities 87
Path Summary
Number Of Nodes in MetaPath 113
Number Of Links MetaPath 112
Number of Shortest Paths 211301
Length Of Smallest Path 3
Average Path Length 16.8539
Length of Longest Path 36
Minimum Path Strength 1.2
Average Path Strength 7.1497
Maximum Path Strength 26.49
Minimum Path Correlation 0.7
Average Path Correlation 0.961486
Maximum Path Correlation 1
Minimum % Of Corr. Nodes 4.34783
Average % Of Corr. Nodes 57.0211
Maximum % Of Corr. Nodes 100
Minimum Path Hubs % 0
Average Path Hubs % 45.9167
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 .
CodeJDC
PDB ResiduesL:L:?1 M:M:?1
Environment DetailsOpen EMBL-EBI Page
CodeJDC
Name(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Synonyms
Identifier(3R)-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-piperidin-1-yl]-3-methyl-butan-2-yl]-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
FormulaC28 H39 N3 O3
Molecular Weight465.628
SMILESC[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4ccc(cc4CN3)O
PubChem9956146
Formal Charge0
Total Atoms73
Total Chiral Atoms4
Total Bonds76
Total Aromatic Bonds12

PDBsumOpen PDBsum Page
ChainR
ProteinReceptor
UniProtP41145
Sequence
>4DJH_poly_Chain_R
SPAIPVIIT AVYSVVFVV GLVGNSLVM FVIIRYTKM KTATNIYIF 
NLALADALV TTTMPFQST VYLMNSWPF GDVLCKIVL SIDYYNMFT 
SIFTLTMMS VDRYIAVCH PVKALDFRT PLKAKIINI CIWLLSSSV 
GISAIVLGG TKVREDVDV IECSLQFPD DDYSWWDLF MKICVFIFA 
FVIPVLIII VCYTLMILR LKSVRLLSG REKDRNLRR ITRLVLVVV 
AVFVVCWTP IHIFILVEA LGSAALSSY YFCIALGYT NSSLNPILY 
AFLDENFKR CFRDFCFP


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
4DJHAPeptideOpioidκHomo sapiensJDTic--2.92012-03-2110.1038/nature10939
6B73APeptideOpioidκHomo sapiensPubChem 131955138--3.12018-01-1710.1016/j.cell.2017.12.011
6VI4APeptideOpioidκHomo sapiensJDTic--3.32020-03-1810.1038/s41467-020-14889-7
7Y1FAPeptideOpioidκHomo sapiensDynorphin-Gi1/&β;1/&γ;23.32023-05-2410.1093/procel/pwac033
7YITAPeptideOpioidκHomo sapiensNalfurafine--3.32023-04-1210.1038/s41467-023-37041-7
8DZPAPeptideOpioidκHomo sapiensmomSalB-Gi1/&β;1/&γ;22.712023-05-0310.1038/s41586-023-06030-7
8DZQAPeptideOpioidκHomo sapiensmomSalB-Go/&β;1/&γ;22.822023-05-0310.1038/s41586-023-06030-7
8DZRAPeptideOpioidκHomo sapiensGR89,696-chim(NtGi2-Gt3)/&β;1/&γ;22.612023-05-0310.1038/s41586-023-06030-7
8DZSAPeptideOpioidκHomo sapiensGR89,696-chim(NtGi2-Gz)/&β;1/&γ;22.652023-05-0310.1038/s41586-023-06030-7
8F7WAPeptideOpioidκHomo sapiensDynorphin-Gi1/&β;1/&γ;23.192022-12-1410.1016/j.cell.2022.12.026
8FEGAPeptideOpioidκHomo sapiensPRD_002517-Gi1/&β;1/&γ;22.542023-12-0610.1038/s41467-023-43718-w
4DJH (Dimer)APeptideOpioidκHomo sapiensJDTic--2.92012-03-2110.1038/nature10939




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 4DJH_poly.zip



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