Code97Y
NameN-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
Synonyms
Identifier3-[[4-[(~{R})-(3,3-dimethylcyclobutyl)-[[6-[4-(trifluoromethyl)imidazol-1-yl]pyridin-3-yl]amino]methyl]phenyl]carbonylamino]propanoic acid
FormulaC26 H28 F3 N5 O3
Molecular Weight515.527
SMILESCC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C
PubChem68178630
Formal Charge0
Total Atoms65
Total Chiral Atoms1
Total Bonds68
Total Aromatic Bonds17
Networks5
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This ligand is also present in the following 5 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
5VEW B1 Peptide Glucagon GLP-1 Homo sapiens - PF-06372222 - 2.7 2017-05-24 10.1038/nature22378

A 2D representation of the interactions of 97Y in 5VEW
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:V331 W:W:?1 5.02 0 No Yes 8 0 1 0
R:R:F347 R:R:L335 3.65 9 Yes No 7 8 1 2
R:R:F347 R:R:K342 21.09 9 Yes No 7 5 1 2
R:R:F347 R:R:K351 6.2 9 Yes No 7 8 1 1
R:R:F347 W:W:?1 7.39 9 Yes Yes 7 0 1 0
R:R:N407 R:R:R348 12.05 0 No No 6 8 2 1
R:R:E408 R:R:R348 10.47 0 No No 9 8 2 1
R:R:R348 W:W:?1 3.28 0 No Yes 8 0 1 0
R:R:K351 W:W:?1 30.44 9 No Yes 8 0 1 0
R:R:S352 W:W:?1 11.14 0 No Yes 9 0 1 0
R:R:T355 W:W:?1 14.91 0 No Yes 8 0 1 0
R:R:L356 R:R:L401 4.15 0 No No 9 8 2 1
R:R:L401 W:W:?1 4.67 0 No Yes 8 0 1 0
R:R:V405 W:W:?1 6.03 0 No Yes 6 0 1 0
R:R:E408 R:R:N406 9.2 0 No No 9 9 2 1
R:R:N406 R:R:V409 8.87 0 No No 9 9 1 2
R:R:N406 W:W:?1 9.26 0 No Yes 9 0 1 0
R:R:I400 R:R:V405 3.07 0 Yes No 6 6 2 1
R:R:V332 W:W:?1 3.01 0 No Yes 6 0 1 0
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub1.00
Average Interaction Strength9.52
Average Nodes In Shell18.00
Average Hubs In Shell3.00
Average Links In Shell19.00
Average Links Mediated by Hubs In Shell14.00
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
6KJV B1 Peptide Glucagon GLP-1 Homo sapiens - PubChem 68178630 - 2.8 2019-11-13 10.1107/S2052252519013496

A 2D representation of the interactions of 97Y in 6KJV
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:V331 W:W:?1 5.02 0 No Yes 8 0 1 0
R:R:V332 W:W:?1 3.01 0 No Yes 6 0 1 0
R:R:F347 R:R:K342 21.09 12 No No 7 5 1 2
R:R:I345 R:R:R348 5.01 0 No Yes 5 8 2 1
R:R:F347 R:R:K351 6.2 12 No No 7 8 1 1
R:R:F347 W:W:?1 5.75 12 No Yes 7 0 1 0
R:R:N407 R:R:R348 10.85 0 No Yes 6 8 2 1
R:R:E408 R:R:R348 11.63 0 No Yes 9 8 2 1
R:R:R348 W:W:?1 6.56 0 Yes Yes 8 0 1 0
R:R:K351 W:W:?1 31.39 12 No Yes 8 0 1 0
R:R:L401 R:R:S352 3 0 No No 8 9 2 1
R:R:S352 R:R:Y402 6.36 0 No Yes 9 8 1 2
R:R:S352 W:W:?1 9.11 0 No Yes 9 0 1 0
R:R:T355 W:W:?1 11.93 0 No Yes 8 0 1 0
R:R:V405 W:W:?1 4.02 0 No Yes 6 0 1 0
R:R:E408 R:R:N406 13.15 0 No No 9 9 2 1
R:R:N406 R:R:V409 7.39 0 No No 9 9 1 2
R:R:N406 W:W:?1 4.63 0 No Yes 9 0 1 0
R:R:L335 R:R:V331 2.98 0 No No 8 8 2 1
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub1.00
Average Interaction Strength9.05
Average Nodes In Shell18.00
Average Hubs In Shell3.00
Average Links In Shell19.00
Average Links Mediated by Hubs In Shell13.00
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
6KK1 B1 Peptide Glucagon GLP-1 Homo sapiens - PubChem 68178630 - 2.8 2019-11-13 10.1107/S2052252519013496

A 2D representation of the interactions of 97Y in 6KK1
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:V331 W:W:?1 5.02 0 No Yes 8 0 1 0
R:R:F347 R:R:M340 3.73 8 Yes Yes 7 5 1 2
R:R:F347 R:R:K342 21.09 8 Yes No 7 5 1 2
R:R:I345 R:R:R348 3.76 0 No Yes 5 8 2 1
R:R:F347 R:R:K351 7.44 8 Yes No 7 8 1 1
R:R:F347 W:W:?1 7.39 8 Yes Yes 7 0 1 0
R:R:N407 R:R:R348 12.05 0 No Yes 6 8 2 1
R:R:E408 R:R:R348 11.63 0 No Yes 9 8 2 1
R:R:R348 W:W:?1 6.56 0 Yes Yes 8 0 1 0
R:R:K351 W:W:?1 33.29 8 No Yes 8 0 1 0
R:R:S352 W:W:?1 10.13 0 No Yes 9 0 1 0
R:R:T355 W:W:?1 10.94 0 No Yes 8 0 1 0
R:R:V405 W:W:?1 5.02 0 No Yes 6 0 1 0
R:R:E408 R:R:N406 13.15 0 No No 9 9 2 1
R:R:N406 R:R:V409 7.39 0 No No 9 9 1 2
R:R:N406 W:W:?1 9.26 0 No Yes 9 0 1 0
R:R:V332 W:W:?1 3.01 0 No Yes 6 0 1 0
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub2.00
Average Interaction Strength10.07
Average Nodes In Shell16.00
Average Hubs In Shell4.00
Average Links In Shell17.00
Average Links Mediated by Hubs In Shell15.00
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
6KK7 B1 Peptide Glucagon GLP-1 Homo sapiens - PubChem 68178630 - 3.1 2019-11-13 10.1107/S2052252519013496

A 2D representation of the interactions of 97Y in 6KK7
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:F347 R:R:L335 6.09 3 Yes No 7 8 1 2
R:R:F347 R:R:M340 4.98 3 Yes No 7 5 1 2
R:R:F347 R:R:K342 18.61 3 Yes No 7 5 1 1
R:R:K342 W:W:?1 3.8 3 No Yes 5 0 1 0
R:R:I345 R:R:R348 5.01 3 No Yes 5 8 2 1
R:R:E408 R:R:I345 4.1 3 No No 9 5 2 2
R:R:F347 R:R:K351 6.2 3 Yes No 7 8 1 1
R:R:F347 W:W:?1 11.5 3 Yes Yes 7 0 1 0
R:R:N407 R:R:R348 12.05 0 No Yes 6 8 2 1
R:R:E408 R:R:R348 10.47 3 No Yes 9 8 2 1
R:R:R348 W:W:?1 11.47 3 Yes Yes 8 0 1 0
R:R:K351 W:W:?1 35.19 3 No Yes 8 0 1 0
R:R:L401 R:R:S352 7.51 0 Yes No 8 9 2 1
R:R:S352 R:R:Y402 6.36 0 No Yes 9 8 1 2
R:R:S352 W:W:?1 4.05 0 No Yes 9 0 1 0
R:R:L401 R:R:T355 4.42 0 Yes No 8 8 2 1
R:R:T355 W:W:?1 3.98 0 No Yes 8 0 1 0
R:R:V405 W:W:?1 8.04 0 No Yes 6 0 1 0
R:R:E408 R:R:N406 13.15 3 No No 9 9 2 1
R:R:N406 R:R:V409 10.35 0 No No 9 9 1 2
R:R:N406 W:W:?1 3.7 0 No Yes 9 0 1 0
R:R:Q410 R:R:V405 1.43 0 No No 7 6 2 1
R:R:Q410 R:R:V409 1.43 0 No No 7 9 2 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub2.00
Average Interaction Strength10.22
Average Nodes In Shell18.00
Average Hubs In Shell5.00
Average Links In Shell23.00
Average Links Mediated by Hubs In Shell18.00
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
6LN2 B1 Peptide Glucagon GLP-1 Homo sapiens - PubChem 68178630 - 3.2 2020-03-18 10.1038/s41467-020-14934-5

A 2D representation of the interactions of 97Y in 6LN2
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:H180 R:R:R176 3.39 1 Yes Yes 9 9 2 2
R:R:R176 R:R:Y250 8.23 1 Yes Yes 9 8 2 2
R:R:L349 R:R:R176 7.29 1 Yes Yes 9 9 1 2
R:R:N406 R:R:R176 6.03 1 Yes Yes 9 9 1 2
R:R:E408 R:R:R176 3.49 1 Yes Yes 9 9 2 2
R:R:H180 R:R:L349 7.71 1 Yes Yes 9 9 2 1
R:R:H180 R:R:Y402 15.24 1 Yes Yes 9 8 2 2
R:R:L349 R:R:Y250 2.34 1 Yes Yes 9 8 1 2
R:R:L251 R:R:L349 4.15 1 Yes Yes 9 9 2 1
R:R:L251 R:R:T353 7.37 1 Yes Yes 9 9 2 2
R:R:F324 R:R:I328 5.02 1 Yes No 9 7 2 1
R:R:F324 R:R:L354 7.31 1 Yes No 9 8 2 2
R:R:I328 R:R:L354 4.28 1 No No 7 8 1 2
R:R:I328 W:W:?2 3.85 1 No Yes 7 0 1 0
R:R:L335 R:R:V331 2.98 1 No Yes 8 8 2 1
R:R:M340 R:R:V331 6.09 1 Yes Yes 5 8 2 1
R:R:F347 R:R:V331 2.62 1 Yes Yes 7 8 1 1
R:R:V331 W:W:?2 5.02 1 Yes Yes 8 0 1 0
R:R:K342 R:R:L335 4.23 1 No No 5 8 2 2
R:R:F347 R:R:L335 2.44 1 Yes No 7 8 1 2
R:R:F347 R:R:M340 2.49 1 Yes Yes 7 5 1 2
R:R:F347 R:R:K342 14.89 1 Yes No 7 5 1 2
R:R:F347 R:R:K351 8.69 1 Yes No 7 8 1 1
R:R:F347 W:W:?2 7.39 1 Yes Yes 7 0 1 0
R:R:K351 R:R:R348 8.66 1 No No 8 8 1 1
R:R:N407 R:R:R348 12.05 1 Yes No 6 8 1 1
R:R:R348 W:W:?2 4.1 1 No Yes 8 0 1 0
R:R:L349 R:R:T353 2.95 1 Yes Yes 9 9 1 2
R:R:L349 R:R:Y402 3.52 1 Yes Yes 9 8 1 2
R:R:L349 W:W:?2 2.8 1 Yes Yes 9 0 1 0
R:R:K351 W:W:?2 35.19 1 No Yes 8 0 1 0
R:R:L401 R:R:S352 4.5 1 Yes No 8 9 1 1
R:R:S352 R:R:Y402 10.17 1 No Yes 9 8 1 2
R:R:S352 W:W:?2 6.08 1 No Yes 9 0 1 0
R:R:T353 R:R:Y402 7.49 1 Yes Yes 9 8 2 2
R:R:L401 R:R:T355 2.95 1 Yes No 8 8 1 1
R:R:T355 W:W:?2 10.94 1 No Yes 8 0 1 0
R:R:L356 R:R:L401 4.15 1 No Yes 9 8 2 1
R:R:L356 R:R:Y402 4.69 1 No Yes 9 8 2 2
R:R:L401 W:W:?2 2.8 1 Yes Yes 8 0 1 0
R:R:V405 W:W:?2 12.06 0 No Yes 6 0 1 0
R:R:E408 R:R:N406 7.89 1 Yes Yes 9 9 2 1
R:R:N406 R:R:V409 4.43 1 Yes No 9 9 1 2
R:R:N406 W:W:?2 12.97 1 Yes Yes 9 0 1 0
R:R:E408 R:R:N407 2.63 1 Yes Yes 9 6 2 1
R:R:N407 W:W:?2 5.56 1 Yes Yes 6 0 1 0
R:R:V332 W:W:?2 2.01 0 No Yes 6 0 1 0
R:R:S333 R:R:V332 1.62 0 No No 7 6 2 1
R:R:L401 R:R:M397 1.41 1 Yes No 8 5 1 2
R:R:N407 R:R:Q410 1.32 1 Yes No 6 7 1 2
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub6.00
Average Interaction Strength8.52
Average Nodes In Shell31.00
Average Hubs In Shell16.00
Average Links In Shell50.00
Average Links Mediated by Hubs In Shell46.00
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 Links9.80
Average Number Of Links With An Hub2.40
Average Interaction Strength9.47
Average Nodes In Shell20.20
Average Hubs In Shell6.20
Average Links In Shell25.60
Average Links Mediated by Hubs In Shell21.20

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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 🔍)