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
Networks7
 missing image

This ligand is also present in the following 7 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3ODU A Protein Chemokine CXCR4 Homo sapiens - IT1t - 2.5 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3ODU
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:E32 W:W:?1 5.01 0 No Yes 4 0 1 0
R:R:L91 R:R:Y45 4.69 1 Yes Yes 8 7 2 2
R:R:W94 R:R:Y45 9.65 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 4.13 1 Yes Yes 7 7 2 2
R:R:F87 R:R:L91 4.87 1 Yes Yes 7 8 2 2
R:R:F87 R:R:W94 4.01 1 Yes Yes 7 7 2 1
R:R:F292 R:R:F87 12.86 1 Yes Yes 7 7 2 2
R:R:L91 R:R:W94 4.56 1 Yes Yes 8 7 2 1
R:R:W94 R:R:Y116 5.79 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 5.45 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 6.01 1 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 16.35 1 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 5.58 0 No Yes 5 9 1 2
R:R:D97 W:W:?1 19.49 0 No Yes 5 0 1 0
R:R:N101 R:R:R183 4.82 0 No No 4 3 2 1
R:R:C109 R:R:W102 3.92 1 No Yes 9 9 2 2
R:R:C186 R:R:W102 16.98 1 No Yes 9 9 1 2
R:R:C109 R:R:C186 7.28 1 No No 9 9 2 1
R:R:D171 R:R:H113 7.56 1 No Yes 4 6 2 1
R:R:A175 R:R:H113 5.85 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 11.28 1 Yes No 6 5 1 2
R:R:H113 W:W:?1 3.89 1 Yes Yes 6 0 1 0
R:R:L120 R:R:Y116 11.72 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 5.61 1 Yes Yes 5 6 1 1
R:R:Y116 W:W:?1 12.4 1 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 8.34 1 No No 4 5 2 2
R:R:I185 R:R:R183 6.26 0 No No 3 3 2 1
R:R:R183 W:W:?1 6.43 0 No Yes 3 0 1 0
R:R:C186 W:W:?1 4.8 1 No Yes 9 0 1 0
R:R:D187 R:R:F189 4.78 0 No No 3 3 1 2
R:R:D187 W:W:?1 7.18 0 No Yes 3 0 1 0
R:R:E288 R:R:Y255 5.61 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 8.16 1 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 11.02 1 Yes Yes 5 0 1 0
R:R:E32 R:R:R30 3.49 0 No No 4 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.62
Average Nodes In Shell25.00
Average Hubs In Shell11.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell29.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3ODU_poly A Protein Chemokine CXCR4 Homo sapiens - IT1t - 2.5 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3ODU_poly
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:E32 W:W:?1 5.01 0 No Yes 4 0 1 0
R:R:L91 R:R:Y45 4.69 1 Yes Yes 8 7 2 2
R:R:W94 R:R:Y45 9.65 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 4.13 1 Yes Yes 7 7 2 2
R:R:F87 R:R:L91 4.87 1 Yes Yes 7 8 2 2
R:R:F87 R:R:W94 4.01 1 Yes Yes 7 7 2 1
R:R:F292 R:R:F87 12.86 1 Yes Yes 7 7 2 2
R:R:L91 R:R:W94 4.56 1 Yes Yes 8 7 2 1
R:R:W94 R:R:Y116 5.79 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 5.45 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 6.01 1 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 16.35 1 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 5.58 0 No Yes 5 9 1 2
R:R:D97 W:W:?1 19.49 0 No Yes 5 0 1 0
R:R:N101 R:R:R183 4.82 0 No No 4 3 2 1
R:R:C109 R:R:W102 3.92 1 No Yes 9 9 2 2
R:R:C186 R:R:W102 16.98 1 No Yes 9 9 1 2
R:R:C109 R:R:C186 7.28 1 No No 9 9 2 1
R:R:D171 R:R:H113 7.56 1 No Yes 4 6 2 1
R:R:A175 R:R:H113 5.85 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 11.28 1 Yes No 6 5 1 2
R:R:H113 W:W:?1 3.89 1 Yes Yes 6 0 1 0
R:R:L120 R:R:Y116 11.72 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 5.61 1 Yes Yes 5 6 1 1
R:R:Y116 W:W:?1 12.4 1 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 8.34 1 No No 4 5 2 2
R:R:I185 R:R:R183 6.26 0 No No 3 3 2 1
R:R:R183 W:W:?1 6.43 0 No Yes 3 0 1 0
R:R:C186 W:W:?1 4.8 1 No Yes 9 0 1 0
R:R:D187 R:R:F189 4.78 0 No No 3 3 1 2
R:R:D187 W:W:?1 7.18 0 No Yes 3 0 1 0
R:R:E288 R:R:Y255 5.61 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 8.16 1 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 11.02 1 Yes Yes 5 0 1 0
R:R:E32 R:R:R30 3.49 0 No No 4 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.62
Average Nodes In Shell25.00
Average Hubs In Shell11.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell29.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of ITD in 3ODU_poly
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
S:S:W94 S:S:Y45 9.65 2 Yes Yes 7 7 1 2
S:S:F292 S:S:Y45 4.13 2 Yes Yes 7 7 2 2
S:S:F87 S:S:L91 8.53 0 Yes No 7 8 2 2
S:S:F87 S:S:Y116 4.13 0 Yes Yes 7 6 2 1
S:S:F292 S:S:F87 11.79 2 Yes Yes 7 7 2 2
S:S:L91 S:S:W94 5.69 0 No Yes 8 7 2 1
S:S:W94 S:S:Y116 7.72 2 Yes Yes 7 6 1 1
S:S:E288 S:S:W94 4.36 2 Yes Yes 5 7 1 1
S:S:F292 S:S:W94 5.01 2 Yes Yes 7 7 2 1
K:K:?1 S:S:W94 18.94 2 Yes Yes 0 7 0 1
S:S:D97 S:S:W102 6.7 2 No Yes 5 9 1 2
S:S:D97 S:S:R183 4.76 2 No Yes 5 3 1 1
K:K:?1 S:S:D97 22.56 2 Yes No 0 5 0 1
S:S:N101 S:S:R183 7.23 0 No Yes 4 3 2 1
S:S:D171 S:S:H113 6.3 2 No Yes 4 6 2 1
S:S:A175 S:S:H113 5.85 0 No Yes 4 6 2 1
S:S:H113 S:S:R188 11.28 2 Yes No 6 5 1 2
K:K:?1 S:S:H113 4.86 2 Yes Yes 0 6 0 1
S:S:L120 S:S:Y116 14.07 0 No Yes 7 6 2 1
S:S:E288 S:S:Y116 6.73 2 Yes Yes 5 6 1 1
K:K:?1 S:S:Y116 7.97 2 Yes Yes 0 6 0 1
S:S:D171 S:S:R188 8.34 2 No No 4 5 2 2
S:S:I185 S:S:R183 6.26 0 No Yes 3 3 2 1
K:K:?1 S:S:R183 6.43 2 Yes Yes 0 3 0 1
K:K:?1 S:S:D187 7.18 2 Yes No 0 3 0 1
S:S:E288 S:S:Y255 8.98 2 Yes Yes 5 7 1 2
S:S:E288 S:S:F292 7 2 Yes Yes 5 7 1 2
K:K:?1 S:S:E288 11.02 2 Yes Yes 0 5 0 1
S:S:D187 S:S:F189 3.58 0 No No 3 3 1 2
S:S:E32 S:S:R30 3.49 0 No No 4 5 1 2
K:K:?1 S:S:E32 2 2 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.12
Average Nodes In Shell23.00
Average Hubs In Shell11.00
Average Links In Shell31.00
Average Links Mediated by Hubs In Shell28.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE6 A Protein Chemokine CXCR4 Homo sapiens - IT1t - 3.2 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE6
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:W94 R:R:Y45 8.68 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 6.19 1 Yes Yes 7 7 2 2
R:R:F87 R:R:Y116 5.16 1 Yes Yes 7 6 2 1
R:R:F292 R:R:F87 12.86 1 Yes Yes 7 7 2 2
R:R:W94 R:R:Y116 7.72 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 4.36 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 7.02 1 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 22.38 1 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 6.7 1 No Yes 5 9 1 2
R:R:D97 R:R:R183 5.96 1 No Yes 5 3 1 1
R:R:D97 W:W:?1 20.51 1 No Yes 5 0 1 0
R:R:N101 R:R:R183 3.62 0 No Yes 4 3 2 1
R:R:D171 R:R:H113 6.3 1 Yes Yes 4 6 2 1
R:R:A175 R:R:H113 8.78 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 5.64 1 Yes Yes 6 5 1 2
R:R:H113 W:W:?1 6.8 1 Yes Yes 6 0 1 0
R:R:L120 R:R:Y116 10.55 0 No Yes 7 6 2 1
R:R:E288 R:R:Y116 7.86 1 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 6.19 1 Yes Yes 7 6 2 1
R:R:Y116 W:W:?1 12.4 1 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 10.72 1 Yes Yes 4 5 2 2
R:R:A180 R:R:I185 6.5 0 No No 1 3 2 1
R:R:I185 R:R:R183 10.02 1 No Yes 3 3 1 1
R:R:R183 W:W:?1 10.1 1 Yes Yes 3 0 1 0
R:R:I185 W:W:?1 4.31 1 No Yes 3 0 1 0
R:R:D187 R:R:F189 8.36 0 No No 3 3 1 2
R:R:D187 W:W:?1 4.1 0 No Yes 3 0 1 0
R:R:E288 R:R:Y255 12.35 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 9.33 1 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 11.02 1 Yes Yes 5 0 1 0
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.45
Average Nodes In Shell21.00
Average Hubs In Shell13.00
Average Links In Shell30.00
Average Links Mediated by Hubs In Shell28.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE8 A Protein Chemokine CXCR4 Homo sapiens - IT1t - 3.1 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE8
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:W94 R:R:Y45 8.68 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 5.16 1 Yes Yes 7 7 2 2
R:R:F87 R:R:W94 5.01 1 Yes Yes 7 7 2 1
R:R:F87 R:R:Y116 7.22 1 Yes Yes 7 6 2 1
R:R:F292 R:R:F87 16.08 1 Yes Yes 7 7 2 2
R:R:W94 R:R:Y116 5.79 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 5.45 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 8.02 1 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 17.21 1 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 6.7 1 No Yes 5 9 1 1
R:R:D97 W:W:?1 22.56 1 No Yes 5 0 1 0
R:R:F104 R:R:W102 11.02 0 No Yes 7 9 2 1
R:R:C109 R:R:W102 6.53 1 No Yes 9 9 2 1
R:R:V177 R:R:W102 8.58 1 Yes Yes 4 9 2 1
R:R:C186 R:R:W102 15.67 1 No Yes 9 9 2 1
R:R:W102 W:W:?1 5.16 1 Yes Yes 9 0 1 0
R:R:C109 R:R:V177 3.42 1 No Yes 9 4 2 2
R:R:C109 R:R:C186 7.28 1 No No 9 9 2 2
R:R:D171 R:R:H113 6.3 1 No Yes 4 6 2 1
R:R:A175 R:R:H113 5.85 0 No Yes 4 6 2 1
R:R:H113 R:R:R188 9.03 1 Yes No 6 5 1 2
R:R:H113 W:W:?1 5.83 1 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 1 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 4.13 1 Yes Yes 7 6 2 1
R:R:Y116 W:W:?1 10.63 1 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 10.72 1 No No 4 5 2 2
R:R:D187 R:R:F189 10.75 0 No No 3 3 1 2
R:R:E288 R:R:Y255 13.47 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 7 1 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 17.02 1 Yes Yes 5 0 1 0
R:R:D187 W:W:?1 3.08 0 No Yes 3 0 1 0
R:R:G105 R:R:W102 2.81 0 No Yes 8 9 2 1
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.64
Average Nodes In Shell22.00
Average Hubs In Shell11.00
Average Links In Shell33.00
Average Links Mediated by Hubs In Shell30.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE8_poly A Protein Chemokine CXCR4 Homo sapiens - IT1t - 3.1 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE8_poly
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
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
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.76
Average Nodes In Shell25.00
Average Hubs In Shell12.00
Average Links In Shell38.00
Average Links Mediated by Hubs In Shell35.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of ITD in 3OE8_poly
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
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
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.65
Average Nodes In Shell23.00
Average Hubs In Shell15.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell35.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE9 A Protein Chemokine CXCR4 Homo sapiens - IT1t - 3.1 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE9
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:W94 R:R:Y45 14.47 1 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 4.13 1 Yes Yes 7 7 2 2
R:R:F87 R:R:Y116 8.25 1 No Yes 7 6 2 1
R:R:F292 R:R:F87 9.65 1 Yes No 7 7 2 2
R:R:W94 R:R:Y116 8.68 1 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 6.54 1 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 11.02 1 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 23.24 1 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 4.47 0 No Yes 5 9 1 2
R:R:D97 W:W:?1 27.69 0 No Yes 5 0 1 0
R:R:N101 R:R:R183 3.62 0 No Yes 4 3 2 1
R:R:A175 R:R:H113 5.85 0 No No 4 6 2 1
R:R:H113 R:R:R188 7.9 1 No Yes 6 5 1 1
R:R:H113 W:W:?1 7.77 1 No 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 1 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 8.25 1 Yes Yes 7 6 2 1
R:R:Y116 W:W:?1 4.43 1 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 4.76 0 No Yes 4 5 2 1
R:R:I185 R:R:R183 3.76 0 No Yes 3 3 2 1
R:R:R183 W:W:?1 5.51 0 Yes Yes 3 0 1 0
R:R:D187 R:R:F189 7.17 0 No No 3 3 1 2
R:R:D187 W:W:?1 4.1 0 No Yes 3 0 1 0
R:R:R188 R:R:Y190 13.38 1 Yes Yes 5 4 1 2
R:R:R188 W:W:?1 4.59 1 Yes Yes 5 0 1 0
R:R:E288 R:R:Y255 5.61 1 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 5.83 1 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 12.02 1 Yes Yes 5 0 1 0
R:R:D181 R:R:R183 1.19 0 No Yes 2 3 2 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.17
Average Nodes In Shell22.00
Average Hubs In Shell11.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell27.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
3OE9_poly A Protein Chemokine CXCR4 Homo sapiens - IT1t - 3.1 2010-10-27 10.1126/science.1194396

A 2D representation of the interactions of ITD in 3OE9_poly
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:W94 R:R:Y45 14.47 3 Yes Yes 7 7 1 2
R:R:F292 R:R:Y45 4.13 3 Yes Yes 7 7 2 2
R:R:F87 R:R:Y116 8.25 3 No Yes 7 6 2 1
R:R:F292 R:R:F87 9.65 3 Yes No 7 7 2 2
R:R:W94 R:R:Y116 8.68 3 Yes Yes 7 6 1 1
R:R:E288 R:R:W94 6.54 3 Yes Yes 5 7 1 1
R:R:F292 R:R:W94 11.02 3 Yes Yes 7 7 2 1
R:R:W94 W:W:?1 23.24 3 Yes Yes 7 0 1 0
R:R:D97 R:R:W102 4.47 0 No Yes 5 9 1 2
R:R:D97 W:W:?1 27.69 0 No Yes 5 0 1 0
R:R:N101 R:R:R183 3.62 0 No Yes 4 3 2 1
R:R:A175 R:R:H113 5.85 0 No No 4 6 2 1
R:R:H113 R:R:R188 7.9 3 No Yes 6 5 1 1
R:R:H113 W:W:?1 7.77 3 No 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 3 Yes Yes 5 6 1 1
R:R:F292 R:R:Y116 8.25 3 Yes Yes 7 6 2 1
R:R:Y116 W:W:?1 4.43 3 Yes Yes 6 0 1 0
R:R:D171 R:R:R188 4.76 0 No Yes 4 5 2 1
R:R:I185 R:R:R183 3.76 0 No Yes 3 3 2 1
R:R:R183 W:W:?1 5.51 0 Yes Yes 3 0 1 0
R:R:D187 R:R:F189 7.17 0 No No 3 3 1 2
R:R:D187 W:W:?1 4.1 0 No Yes 3 0 1 0
R:R:R188 R:R:Y190 13.38 3 Yes Yes 5 4 1 2
R:R:R188 W:W:?1 4.59 3 Yes Yes 5 0 1 0
R:R:E288 R:R:Y255 5.61 3 Yes Yes 5 7 1 2
R:R:E288 R:R:F292 5.83 3 Yes Yes 5 7 1 2
R:R:E288 W:W:?1 12.02 3 Yes Yes 5 0 1 0
R:R:D181 R:R:R183 1.19 0 No Yes 2 3 2 1
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.17
Average Nodes In Shell22.00
Average Hubs In Shell11.00
Average Links In Shell29.00
Average Links Mediated by Hubs In Shell27.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)

A 2D representation of the interactions of ITD in 3OE9_poly
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
S:S:L91 S:S:Y45 3.52 1 No Yes 8 7 2 2
S:S:W94 S:S:Y45 11.58 1 Yes Yes 7 7 1 2
S:S:F87 S:S:T90 3.89 1 Yes No 7 6 2 2
S:S:F87 S:S:L91 7.31 1 Yes No 7 8 2 2
S:S:F87 S:S:W94 6.01 1 Yes Yes 7 7 2 1
S:S:F87 S:S:Y116 8.25 1 Yes Yes 7 6 2 1
S:S:F292 S:S:F87 13.93 1 Yes Yes 7 7 2 2
S:S:T90 S:S:W94 4.85 1 No Yes 6 7 2 1
S:S:L91 S:S:W94 6.83 1 No Yes 8 7 2 1
S:S:W94 S:S:Y116 10.61 1 Yes Yes 7 6 1 1
S:S:F292 S:S:W94 7.02 1 Yes Yes 7 7 2 1
K:K:?1 S:S:W94 13.77 1 Yes Yes 0 7 0 1
S:S:D97 S:S:R183 4.76 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 3.62 0 No Yes 4 3 2 1
S:S:C109 S:S:W102 3.92 1 No Yes 9 9 2 2
S:S:C186 S:S:W102 18.28 1 No Yes 9 9 1 2
S:S:C109 S:S:C186 7.28 1 No No 9 9 2 1
S:S:A175 S:S:H113 8.78 0 No No 4 6 2 1
S:S:H113 S:S:R188 6.77 1 No Yes 6 5 1 1
K:K:?1 S:S:H113 6.8 1 Yes No 0 6 0 1
S:S:L120 S:S:Y116 17.58 0 No Yes 7 6 2 1
S:S:E288 S:S:Y116 7.86 1 No Yes 5 6 1 1
S:S:F292 S:S:Y116 6.19 1 Yes Yes 7 6 2 1
K:K:?1 S:S:Y116 4.43 1 Yes Yes 0 6 0 1
S:S:D171 S:S:R188 5.96 0 No Yes 4 5 2 1
S:S:I185 S:S:R183 7.52 0 No Yes 3 3 2 1
K:K:?1 S:S:R183 9.18 1 Yes Yes 0 3 0 1
K:K:?1 S:S:C186 3.6 1 Yes No 0 9 0 1
S:S:D187 S:S:F189 8.36 0 No No 3 3 1 2
K:K:?1 S:S:D187 4.1 1 Yes No 0 3 0 1
S:S:R188 S:S:Y190 12.35 1 Yes Yes 5 4 1 2
K:K:?1 S:S:R188 4.59 1 Yes Yes 0 5 0 1
S:S:E288 S:S:Y255 12.35 1 No Yes 5 7 1 2
K:K:?1 S:S:E288 14.02 1 Yes No 0 5 0 1
S:S:D182 S:S:R183 2.38 0 No Yes 6 3 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.00
Average Nodes In Shell26.00
Average Hubs In Shell11.00
Average Links In Shell36.00
Average Links Mediated by Hubs In Shell33.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links8.20
Average Number Of Links With An Hub4.80
Average Interaction Strength10.32
Average Nodes In Shell23.40
Average Hubs In Shell11.70
Average Links In Shell33.30
Average Links Mediated by Hubs In Shell30.10

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)