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:Y45 4.36833627
2R:R:F49 4.28406
3R:R:N56 6.71409
4R:R:M63 6.418566
5R:R:R70 6.7625466
6R:R:D74 5.49568
7R:R:Y76 5.05667637
8R:R:D84 6.3825409
9R:R:F87 8.00833627
10R:R:L91 3.566508
11R:R:W94 8.36627
12R:R:W102 8.06714729
13R:R:H113 5.992526
14R:R:Y116 7.30667626
15R:R:Y121 5.474507
16R:R:V124 5.095427
17R:R:W125 8.86425
18R:R:F129 6.274535
19R:R:D133 8.54438
20R:R:R134 3.65639
21R:R:Y135 6.91254118
22R:R:V139 6.75754117
23R:R:R148 8.76536
24R:R:V156 5.104535
25R:R:T168 6.11254106
26R:R:F174 7.895424
27R:R:V177 5.425424
28R:R:R183 5.9875423
29R:R:Y190 9.348524
30R:R:W195 8.292525
31R:R:F199 6.86425
32R:R:Q200 7.21405
33R:R:H203 9.4775424
34R:R:I204 3.455405
35R:R:Y219 4.065408
36R:R:L226 3.1975408
37R:R:L244 2.765407
38R:R:F248 7.628529
39R:R:W252 7.67143729
40R:R:Y255 7.73667627
41R:R:Y256 7.638528
42R:R:I259 6.9625405
43R:R:L266 3.525403
44R:R:I270 3.89405
45R:R:Q272 5.085402
46R:R:E288 10.16525
47R:R:F292 7.4627
48R:R:H294 6.16833629
49R:R:C295 5.3625409
50R:R:N298 5.9675469
51R:R:P299 5.5625409
52R:R:Y302 10.956569
53S:S:N37 3.36143715
54S:S:F40 7.9875414
55S:S:Y45 5.39667617
56S:S:N56 4.8175408
57S:S:V59 4.4025457
58S:S:I60 3.41406
59S:S:M63 4.51429754
60S:S:T73 4.0175447
61S:S:Y76 6.17667649
62S:S:R77 13.1575459
63S:S:S81 5.03459
64S:S:D84 6.076517
65S:S:F87 6.91714716
66S:S:V88 3.365408
67S:S:L91 3.80167617
68S:S:W94 7.64429715
69S:S:W102 7.72618
70S:S:C109 4.3925415
71S:S:H113 5.28416
72S:S:Y116 8.07286718
73S:S:Y121 4.214507
74S:S:F129 6.0675446
75S:S:I130 4.905448
76S:S:D133 10.1775445
77S:S:Y135 7.865128
78S:S:R148 8.262546
79S:S:L151 3.912544
80S:S:T168 5.754576
81S:S:F174 7.604584
82S:S:V177 4.875414
83S:S:R183 7.445413
84S:S:R188 7.47405
85S:S:Y190 8.39584
86S:S:W195 4.7585
87S:S:F199 6.07585
88S:S:I215 3.7425407
89S:S:Y219 5.01408
90S:S:F248 6.56519
91S:S:W252 6.57286719
92S:S:Y255 6.784507
93S:S:I257 3.8625406
94S:S:V280 6.0975495
95S:S:I286 4.225416
96S:S:E288 9.344515
97S:S:F292 7.02333617
98S:S:H294 7.24333619
99S:S:C295 5.73419
100S:S:N298 5.62659
101S:S:P299 4.3425459
102S:S:Y302 12.0975459
103W:W:?1 10.76820
104K:K:?1 8.6475810
   

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:F36 S:S:W283 99.114310.02NoNo046
2S:S:I286 S:S:W283 99.17163.52YesNo066
3S:S:I286 S:S:N37 99.21744.25YesYes165
4S:S:L41 S:S:N37 99.80174.12NoYes155
5S:S:L41 S:S:Y45 1008.21NoYes157
6S:S:W94 S:S:Y45 28.29528.68YesYes157
7S:S:F292 S:S:Y45 40.55694.13YesYes177
8S:S:F292 S:S:W252 17.86034.01YesYes179
9R:R:F36 R:R:F40 99.05665.36NoNo045
10R:R:A289 R:R:Y45 98.64722.67NoYes047
11R:R:A289 R:R:I44 98.70664.87NoNo045
12R:R:F40 R:R:I44 98.76587.54NoNo055
13R:R:L91 R:R:Y45 20.35764.69YesYes087
14R:R:W94 R:R:Y45 30.20968.68YesYes277
15R:R:F292 R:R:Y45 48.08745.16YesYes277
16R:R:F87 R:R:L91 13.12234.87YesYes078
17R:R:F87 R:R:N119 20.562712.08YesNo078
18R:R:D84 R:R:N119 20.39415.39YesNo098
19R:R:D84 R:R:N56 19.7916.73YesYes099
20R:R:F87 R:R:W94 14.51235.01YesYes277
21R:R:F292 R:R:F87 12.533716.08YesYes277
22R:R:C295 R:R:F87 20.64852.79YesYes097
23R:R:C295 R:R:D84 26.59979.34YesYes099
24R:R:F248 R:R:L127 18.29548.53YesNo098
25R:R:F248 R:R:W252 19.73310.02YesYes299
26R:R:F292 R:R:W252 28.96484.01YesYes279
27R:R:I245 R:R:L127 12.45152.85NoNo078
28R:R:I126 R:R:V160 23.74893.07NoNo077
29R:R:I126 R:R:L80 24.8615.71NoNo079
30R:R:D84 R:R:L80 26.49884.07YesNo099
31R:R:V156 R:R:V160 14.70343.21YesNo357
32R:R:W94 W:W:?1 11.719617.21YesYes270
33R:R:E288 R:R:Y255 15.789213.47YesYes257
34R:R:I259 R:R:Y255 18.673110.88YesYes057
35R:R:D262 R:R:L266 13.7562.71NoYes053
36R:R:I265 R:R:L266 10.81522.85NoYes033
37S:S:H294 S:S:W252 11.180212.7YesYes199
38S:S:L91 S:S:V88 11.61612.98YesYes078
39S:S:D84 S:S:H294 10.78127.56YesYes179
40S:S:D84 S:S:N56 21.36054.04YesYes078
41S:S:D84 S:S:L80 57.73072.71YesNo078
42S:S:L80 S:S:N298 15.18055.49NoYes089
43S:S:M63 S:S:V59 17.26093.04YesYes547
44S:S:I126 S:S:L80 42.07747.14NoNo058
45S:S:I126 S:S:I130 37.33262.94NoYes058
46S:S:I130 S:S:Y76 29.61046.04YesYes489
47S:S:D133 S:S:Y76 12.01518.05YesYes459
48S:S:D133 S:S:R148 10.420820.25YesYes456
49S:S:F292 S:S:F87 19.820813.93YesYes176
50S:S:F87 S:S:W94 21.30155.01YesYes165
51S:S:L91 S:S:Y45 31.45344.69YesYes177
52S:S:F87 S:S:L91 19.89016.09YesYes167
53S:S:F87 S:S:N119 30.12278.46YesNo167
54S:S:D84 S:S:N119 29.78016.73YesNo177
55S:S:C295 S:S:F87 30.14262.79YesYes196
56S:S:C295 S:S:D84 39.25449.34YesYes197
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:L91 S:S:Y45 4.69 1 Yes Yes 7 7 2 2
S:S:W94 S:S:Y45 8.68 1 Yes Yes 5 7 1 2
S:S:F292 S:S:Y45 4.13 1 Yes Yes 7 7 2 2
S:S:F87 S:S:L91 6.09 1 Yes Yes 6 7 2 2
S:S:F87 S:S:W94 5.01 1 Yes Yes 6 5 2 1
S:S:F87 S:S:Y116 8.25 1 Yes Yes 6 8 2 1
S:S:F292 S:S:F87 13.93 1 Yes Yes 7 6 2 2
S:S:L91 S:S:W94 4.56 1 Yes Yes 7 5 2 1
S:S:W94 S:S:Y116 9.65 1 Yes Yes 5 8 1 1
S:S:E288 S:S:W94 6.54 1 Yes Yes 5 5 1 1
S:S:F292 S:S:W94 7.02 1 Yes Yes 7 5 2 1
K:K:?1 S:S:W94 12.05 1 Yes Yes 0 5 0 1
S:S:D97 S:S:W102 4.47 1 No Yes 5 8 1 2
S:S:D97 S:S:R183 7.15 1 No Yes 5 3 1 1
K:K:?1 S:S:D97 20.51 1 Yes No 0 5 0 1
S:S:N101 S:S:R183 8.44 0 No Yes 7 3 2 1
S:S:H113 S:S:R188 7.9 1 Yes Yes 6 5 2 1
S:S:L120 S:S:Y116 15.24 1 No Yes 9 8 2 1
S:S:W252 S:S:Y116 3.86 1 Yes Yes 9 8 2 1
S:S:E288 S:S:Y116 7.86 1 Yes Yes 5 8 1 1
S:S:F292 S:S:Y116 7.22 1 Yes Yes 7 8 2 1
K:K:?1 S:S:Y116 4.43 1 Yes Yes 0 8 0 1
S:S:L120 S:S:W252 4.56 1 No Yes 9 9 2 2
S:S:D171 S:S:R188 5.96 7 No Yes 4 5 2 1
S:S:I185 S:S:R183 5.01 1 No Yes 3 3 1 1
K:K:?1 S:S:R183 9.18 1 Yes Yes 0 3 0 1
K:K:?1 S:S:I185 3.24 1 Yes No 0 3 0 1
S:S:D187 S:S:F189 9.55 0 No No 3 3 1 2
K:K:?1 S:S:D187 3.08 1 Yes No 0 3 0 1
S:S:R188 S:S:Y190 12.35 0 Yes Yes 5 4 1 2
K:K:?1 S:S:R188 3.67 1 Yes Yes 0 5 0 1
S:S:W252 S:S:Y255 5.79 1 Yes Yes 9 7 2 2
S:S:F292 S:S:W252 4.01 1 Yes Yes 7 9 2 2
S:S:E288 S:S:Y255 13.47 1 Yes Yes 5 7 1 2
S:S:E288 S:S:F292 5.83 1 Yes Yes 5 7 1 2
K:K:?1 S:S:E288 13.02 1 Yes Yes 0 5 0 1
S:S:A180 S:S:I185 1.62 0 No No 1 3 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:W94 R:R:Y45 8.68 2 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 5.16 2 Yes Yes 7 7 2 2
R:R:F87 R:R:W94 5.01 2 Yes Yes 7 7 2 1
R:R:F87 R:R:Y116 7.22 2 Yes Yes 7 6 2 1
R:R:F292 R:R:F87 16.08 2 Yes Yes 7 7 2 2
R:R:W94 R:R:Y116 5.79 2 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 5.45 2 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 8.02 2 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 17.21 2 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 6.7 2 No Yes 5 9 1 1
R:R:D97 R:R:R183 5.96 2 No Yes 5 3 1 1
R:R:D97 W:W:?1 22.56 2 No Yes 5 0 1 0
R:R:N101 R:R:R183 9.64 0 No Yes 4 3 2 1
R:R:F104 R:R:W102 11.02 0 No Yes 7 9 2 1
R:R:G105 R:R:W102 2.81 0 No Yes 8 9 2 1
R:R:C109 R:R:W102 6.53 2 No Yes 9 9 2 1
R:R:V177 R:R:W102 8.58 2 Yes Yes 4 9 2 1
R:R:C186 R:R:W102 15.67 2 No Yes 9 9 2 1
R:R:W102 W:W:?1 5.16 2 Yes Yes 9 0 1 0
R:R:C109 R:R:V177 3.42 2 No Yes 9 4 2 2
R:R:C109 R:R:C186 7.28 2 No No 9 9 2 2
R:R:D171 R:R:H113 6.3 2 No Yes 4 6 2 1
R:R:A175 R:R:H113 5.85 0 No Yes 4 6 2 1
R:R:C186 R:R:H113 2.95 2 No Yes 9 6 2 1
R:R:H113 R:R:R188 9.03 2 Yes No 6 5 1 2
R:R:H113 W:W:?1 5.83 2 Yes Yes 6 0 1 0
R:R:L120 R:R:Y116 8.21 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 7.86 2 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 4.13 2 Yes Yes 7 6 2 1
R:R:Y116 W:W:?1 10.63 2 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 10.72 2 No No 4 5 2 2
R:R:I185 R:R:R183 3.76 0 No Yes 3 3 2 1
R:R:R183 W:W:?1 4.59 2 Yes Yes 3 0 1 0
R:R:D187 R:R:F189 10.75 0 No No 3 3 1 2
R:R:D187 W:W:?1 3.08 0 No Yes 3 0 1 0
R:R:E288 R:R:Y255 13.47 2 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 7 2 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 17.02 2 Yes Yes 5 0 1 0

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 3OE8_poly
Class A
SubFamily Protein
Type Chemokine
SubType CXCR4
Species Homo sapiens
Ligand -
Other Ligand(s) IT1t
Protein Partners -
PDB Resolution 3.1
Date 2010-10-27
D.O.I. 10.1126/science.1194396
Net Summary
Imin 2.67
Number of Linked Nodes 493
Number of Links 618
Number of Hubs 104
Number of Links mediated by Hubs 374
Number of Communities 12
Number of Nodes involved in Communities 131
Number of Links involved in Communities 202
Path Summary
Number Of Nodes in MetaPath 57
Number Of Links MetaPath 56
Number of Shortest Paths 954697
Length Of Smallest Path 3
Average Path Length 23.2055
Length of Longest Path 41
Minimum Path Strength 1.3
Average Path Strength 5.94238
Maximum Path Strength 18.51
Minimum Path Correlation 0.7
Average Path Correlation 0.966888
Maximum Path Correlation 1
Minimum % Of Corr. Nodes 2.94118
Average % Of Corr. Nodes 42.5974
Maximum % Of Corr. Nodes 100
Minimum Path Hubs % 0
Average Path Hubs % 54.785
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 .
CodeITD
PDB ResiduesW:W:?1 K:K:?1
Environment DetailsOpen EMBL-EBI Page
CodeITD
Name(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
Synonyms
Identifier(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylcarbamimidothioate
FormulaC21 H34 N4 S2
Molecular Weight406.651
SMILESCC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3)/NC4CCCCC4)C
PubChem25147749
Formal Charge0
Total Atoms61
Total Chiral Atoms0
Total Bonds64
Total Aromatic Bonds0

PDBsumOpen PDBsum Page
ChainR
ProteinReceptor
UniProtP61073
Sequence
>3OE8_poly_Chain_R
PCNFNKIFL PTIYSIIFL TGIVGNGLV ILVMGYQKK LRSMTDKYR 
LHLSVADLL FVITLPFWA VDAVANWYF GNFLCKAVH VIYTVNLYS 
SVWILAFIS LDRYLAIVH ATNSQRPRK LLAEKVVYV GVWIPALLL 
TIPDFIFAN VSEADDRYI CDRFYPNDL WVVVFQFQH IMVGLILPG 
IVILSCYCI IISKLSHSH QKRKALKTT VILILAFFA CWLPYYIGI 
SIDSFILLE IIKQGCEFE NTVHKWISI TEALAFFHC CLNPILYAF 
L


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
3ODUAProteinChemokineCXCR4Homo sapiens-IT1t-2.52010-10-2710.1126/science.1194396
3OE0AProteinChemokineCXCR4Homo sapiens-CVX15-2.92010-10-2710.1126/science.1194396
3OE6AProteinChemokineCXCR4Homo sapiens-IT1t-3.22010-10-2710.1126/science.1194396
3OE8AProteinChemokineCXCR4Homo sapiens-IT1t-3.12010-10-2710.1126/science.1194396
3OE9AProteinChemokineCXCR4Homo sapiens-IT1t-3.12010-10-2710.1126/science.1194396
4RWSAProteinChemokineCXCR4Homo sapiensvMIP-II--3.12015-02-1110.1126/science.1261064
8U4NAProteinChemokineCXCR4Homo sapiens-CholesterolGi1/&β;1/&γ;22.722024-03-1310.1101/2024.02.09.579708
8U4OAProteinChemokineCXCR4Homo sapiensCXCL12CholesterolGi1/&β;1/&γ;23.292024-03-1310.1101/2024.02.09.579708
8U4PAProteinChemokineCXCR4Homo sapiensAMD3100CholesterolGi1/&β;1/&γ;23.152024-03-1310.1101/2024.02.09.579708
8U4QAProteinChemokineCXCR4Homo sapiensREGN7663-FabCholesterolGi1/&β;1/&γ;23.362024-03-1310.1101/2024.02.09.579708
8U4RAProteinChemokineCXCR4Homo sapiensREGN7663-FabCholesterol-3.12024-03-1310.1101/2024.02.09.579708
3ODU (Dimer)AProteinChemokineCXCR4Homo sapiens-IT1t-2.52010-10-2710.1126/science.1194396
3OE8 (Dimer)AProteinChemokineCXCR4Homo sapiens-IT1t-3.12010-10-2710.1126/science.1194396
3OE9 (Dimer)AProteinChemokineCXCR4Homo sapiens-IT1t-3.12010-10-2710.1126/science.1194396




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Download 3OE8_poly.zip



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