CodeA1I
NameN-(cyclopent-3-ene-1-carbonyl)-L-histidine
Synonyms
Identifier
FormulaC12 H15 N3 O3
Molecular Weight249.266
SMILES
PubChem64766902
Formal Charge0
Total Atoms33
Total Chiral Atoms1
Total Bonds34
Total Aromatic Bonds5
Networks4
 missing image

This ligand is also present in the following 4 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
9GE2 A Orphan Orphan GPR55 Homo Sapiens ML184 Cholesterol chim(CtGi1-G13)/Beta1/Gamma2 2.51 2025-03-05 doi.org/10.1038/s41467-025-57204-y

A 2D representation of the interactions of A1I in 9GE2
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:K80 R:R:Y101 13.14 1 No Yes 7 5 2 2
R:R:F169 R:R:K80 16.13 1 Yes No 4 7 1 2
R:R:T95 R:R:Y157 3.75 0 No Yes 7 4 2 1
R:R:E98 R:R:Y157 5.61 1 Yes Yes 6 4 1 1
R:R:E98 R:R:K165 6.75 1 Yes Yes 6 2 1 2
R:R:E98 R:R:F169 13.99 1 Yes Yes 6 4 1 1
R:R:E98 R:R:M172 5.41 1 Yes Yes 6 4 1 1
L:L:?1 R:R:E98 4.68 1 Yes Yes 0 6 0 1
R:R:C99 R:R:Y157 9.41 0 No Yes 5 4 2 1
R:R:F102 R:R:Y101 13.41 1 Yes Yes 5 5 1 2
R:R:M105 R:R:Y101 5.99 1 No Yes 8 5 2 2
R:R:F169 R:R:Y101 7.22 1 Yes Yes 4 5 1 2
R:R:M274 R:R:Y101 3.59 1 No Yes 6 5 1 2
R:R:F102 R:R:M105 3.73 1 Yes No 5 8 1 2
R:R:F102 R:R:Y157 4.13 1 Yes Yes 5 4 1 1
R:R:F102 R:R:F169 5.36 1 Yes Yes 5 4 1 1
L:L:?1 R:R:F102 26.65 1 Yes Yes 0 5 0 1
R:R:H243 R:R:Y106 5.44 1 Yes No 8 8 2 1
L:L:?1 R:R:Y106 14.89 1 Yes No 0 8 0 1
R:R:F110 W:W:?1 8.5 0 No Yes 5 0 2 1
R:R:I156 R:R:L185 4.28 0 No No 4 5 2 1
R:R:I156 W:W:?1 5.69 0 No Yes 4 0 2 1
R:R:H160 R:R:Y157 11.98 0 Yes Yes 5 4 2 1
L:L:?1 R:R:Y157 9.93 1 Yes Yes 0 4 0 1
R:R:H160 R:R:K165 5.24 0 Yes Yes 5 2 2 2
R:R:H160 R:R:M172 5.25 0 Yes Yes 5 4 2 1
R:R:H160 R:R:T176 8.21 0 Yes No 5 2 2 1
R:R:C168 R:R:F169 4.19 0 No Yes 9 4 2 1
L:L:?1 R:R:F169 10.32 1 Yes Yes 0 4 0 1
R:R:M172 R:R:W177 4.65 1 Yes Yes 4 3 1 1
L:L:?1 R:R:M172 14.97 1 Yes Yes 0 4 0 1
R:R:T176 R:R:W177 3.64 1 No Yes 2 3 1 1
L:L:?1 R:R:T176 8.32 1 Yes No 0 2 0 1
R:R:F182 R:R:W177 4.01 1 Yes Yes 5 3 1 1
R:R:Q249 R:R:W177 5.48 1 Yes Yes 5 3 2 1
R:R:R253 R:R:W177 14.99 0 No Yes 4 3 2 1
L:L:?1 R:R:W177 21.71 1 Yes Yes 0 3 0 1
R:R:K180 W:W:?1 16.87 0 No Yes 3 0 2 1
R:R:F182 R:R:F183 9.65 1 Yes No 5 4 1 2
R:R:E186 R:R:F182 8.16 0 No Yes 5 5 2 1
R:R:F182 R:R:F250 24.65 1 Yes No 5 5 1 2
L:L:?1 R:R:F182 4.3 1 Yes Yes 0 5 0 1
R:R:F183 R:R:F250 8.57 1 No No 4 5 2 2
R:R:P184 W:W:?1 6.55 0 No Yes 4 0 2 1
L:L:?1 R:R:L185 4.88 1 Yes No 0 5 0 1
R:R:E186 R:R:H243 11.08 0 No Yes 5 8 2 2
R:R:H243 R:R:V242 4.15 1 Yes Yes 8 7 2 2
R:R:F246 R:R:V242 3.93 1 Yes Yes 6 7 1 2
R:R:F246 R:R:H243 5.66 1 Yes Yes 6 8 1 2
R:R:F246 R:R:L270 4.87 1 Yes No 6 5 1 2
R:R:F246 R:R:M274 6.22 1 Yes No 6 6 1 1
L:L:?1 R:R:F246 12.04 1 Yes Yes 0 6 0 1
R:R:L270 R:R:Q249 3.99 0 No Yes 5 5 2 2
L:L:?1 R:R:M274 6.99 1 Yes No 0 6 0 1
L:L:?1 W:W:?1 3.9 1 Yes Yes 0 0 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub9.00
Average Interaction Strength11.04
Average Nodes In Shell34.00
Average Hubs In Shell16.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell53.00
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
9GE3 A Orphan Orphan GPR55 Homo Sapiens Lysophosphatidylinositol - chim(CtGi1-G13)/Beta1/Gamma2 2.87 2025-03-05 doi.org/10.1038/s41467-025-57204-y

A 2D representation of the interactions of A1I in 9GE3
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:C10 R:R:F12 5.59 1 Yes Yes 8 5 2 1
R:R:C10 R:R:K263 4.85 1 Yes Yes 8 3 2 2
R:R:C10 R:R:Q264 7.63 1 Yes No 8 4 2 2
R:R:F12 R:R:K263 3.72 1 Yes Yes 5 3 1 2
R:R:F12 R:R:Q264 3.51 1 Yes No 5 4 1 2
R:R:F12 R:R:S267 3.96 1 Yes No 5 4 1 1
L:L:?1 R:R:F12 15.47 1 Yes Yes 0 5 0 1
L:L:?1 R:R:N16 6.78 1 Yes No 0 5 0 1
R:R:C99 R:R:Y157 6.72 1 No Yes 5 4 2 1
R:R:F102 R:R:Y101 6.19 1 Yes Yes 5 5 1 2
R:R:F169 R:R:Y101 6.19 1 Yes Yes 4 5 2 2
R:R:F102 R:R:Y157 11.35 1 Yes Yes 5 4 1 1
R:R:F102 R:R:F169 3.22 1 Yes Yes 5 4 1 2
L:L:?1 R:R:F102 13.76 1 Yes Yes 0 5 0 1
R:R:M105 R:R:Y106 5.99 0 No Yes 8 8 2 1
R:R:L185 R:R:Y106 9.38 1 No Yes 5 8 1 1
R:R:H243 R:R:Y106 5.44 1 Yes Yes 8 8 2 1
L:L:?1 R:R:Y106 13.24 1 Yes Yes 0 8 0 1
R:R:S153 R:R:Y157 10.17 0 No Yes 6 4 2 1
R:R:I156 R:R:Y157 4.84 1 No Yes 4 4 1 1
R:R:I156 R:R:V181 3.07 1 No No 4 5 1 2
L:L:?1 R:R:I156 4.03 1 Yes No 0 4 0 1
R:R:H160 R:R:Y157 7.62 1 Yes Yes 5 4 2 1
L:L:?1 R:R:Y157 9.93 1 Yes Yes 0 4 0 1
R:R:H160 R:R:M172 13.13 1 Yes Yes 5 4 2 1
R:R:H160 R:R:T176 8.21 1 Yes No 5 2 2 2
R:R:H170 R:R:Q271 4.95 0 No No 5 5 1 2
L:L:?1 R:R:H170 9.08 1 Yes No 0 5 0 1
R:R:M172 R:R:T176 4.52 1 Yes No 4 2 1 2
R:R:M172 R:R:W177 3.49 1 Yes Yes 4 3 1 1
L:L:?1 R:R:M172 3.99 1 Yes Yes 0 4 0 1
R:R:F182 R:R:W177 3.01 0 No Yes 5 3 2 1
R:R:Q249 R:R:W177 5.48 1 Yes Yes 5 3 1 1
R:R:R253 R:R:W177 11 1 Yes Yes 4 3 1 1
L:L:?1 R:R:W177 12.06 1 Yes Yes 0 3 0 1
R:R:E186 R:R:F182 9.33 1 Yes No 5 5 2 2
L:L:?1 R:R:L185 10.75 1 Yes No 0 5 0 1
R:R:E186 R:R:H243 11.08 1 Yes Yes 5 8 2 2
R:R:E186 R:R:F246 3.5 1 Yes Yes 5 6 2 1
R:R:F246 R:R:V242 3.93 1 Yes No 6 7 1 2
R:R:G245 R:R:L270 3.42 0 No Yes 5 5 2 1
R:R:F246 R:R:L270 6.09 1 Yes Yes 6 5 1 1
R:R:F246 R:R:M274 6.22 1 Yes No 6 6 1 1
L:L:?1 R:R:F246 4.3 1 Yes Yes 0 6 0 1
R:R:Q249 R:R:V252 4.3 1 Yes No 5 3 1 2
R:R:L270 R:R:Q249 7.99 1 Yes Yes 5 5 1 1
L:L:?1 R:R:Q249 4.7 1 Yes Yes 0 5 0 1
R:R:K263 R:R:V252 4.55 1 Yes No 3 3 2 2
L:L:?1 R:R:R253 6 1 Yes Yes 0 4 0 1
L:L:?1 R:R:S267 5.3 1 Yes No 0 4 0 1
L:L:?1 R:R:L270 3.91 1 Yes Yes 0 5 0 1
L:L:?1 R:R:M274 4.99 1 Yes No 0 6 0 1
R:R:H170 R:R:M167 1.31 0 No No 5 3 1 2
R:R:N171 R:R:R253 1.21 0 No Yes 4 4 2 1
R:R:D174 R:R:R253 1.19 0 No Yes 2 4 2 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub10.00
Average Interaction Strength8.02
Average Nodes In Shell38.00
Average Hubs In Shell18.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell52.00
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 Links14.50
Average Number Of Links With An Hub9.50
Average Interaction Strength9.53
Average Nodes In Shell36.00
Average Hubs In Shell17.00
Average Links In Shell55.00
Average Links Mediated by Hubs In Shell52.50

missing image


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 🔍)