CodeKJX
Name(2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol
Synonyms
Identifier(3~{S},7~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-diol
FormulaC27 H46 O3
Molecular Weight418.652
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
PubChem11954197
Formal Charge0
Total Atoms76
Total Chiral Atoms9
Total Bonds79
Total Aromatic Bonds0
Networks1
 missing image

This ligand is also present in the following network:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7TUZ A Orphan A orphans GPR183 Homo sapiens 7alpha,25-dihydroxycholesterol - Gi1/Beta1/Gamma2 3.12 2022-04-13 10.1016/j.str.2022.04.006

A 2D representation of the interactions of KJX in 7TUZ
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:V294 R:R:Y38 3.79 0 No No 5 7 1 2
R:R:F111 R:R:R87 3.21 8 No No 5 6 2 2
R:R:R87 R:R:Y112 3.09 8 No Yes 6 4 2 1
R:R:F111 R:R:Y112 16.5 8 No Yes 5 4 2 1
R:R:Y112 R:R:Y260 4.96 8 Yes Yes 4 6 1 1
L:L:?1 R:R:Y112 23.5 8 Yes Yes 0 4 0 1
R:R:T115 R:R:Y116 6.24 8 No Yes 7 6 2 1
R:R:M297 R:R:T115 4.52 8 No No 8 7 2 2
R:R:Y116 R:R:Y260 3.97 8 Yes Yes 6 6 1 1
R:R:H261 R:R:Y116 8.71 8 Yes Yes 8 6 2 1
R:R:M297 R:R:Y116 7.18 8 No Yes 8 6 2 1
L:L:?1 R:R:Y116 18.16 8 Yes Yes 0 6 0 1
L:L:?1 R:R:Q162 7.28 8 Yes No 0 5 0 1
R:R:P185 R:R:Y184 5.56 0 No Yes 5 4 2 1
R:R:E188 R:R:Y184 11.22 0 No Yes 4 4 2 1
R:R:F286 R:R:Y184 5.16 18 No Yes 4 4 2 1
L:L:?1 R:R:Y184 5.34 8 Yes Yes 0 4 0 1
L:L:?1 R:R:A200 5.74 8 Yes No 0 5 0 1
R:R:H261 R:R:Y260 9.8 8 Yes Yes 8 6 2 1
R:R:L290 R:R:Y260 4.69 8 Yes Yes 5 6 1 1
R:R:T293 R:R:Y260 6.24 0 No Yes 7 6 2 1
R:R:M297 R:R:Y260 13.17 8 No Yes 8 6 2 1
L:L:?1 R:R:Y260 12.82 8 Yes Yes 0 6 0 1
R:R:I264 R:R:L290 4.28 0 No Yes 5 5 2 1
L:L:?1 R:R:L290 3.78 8 Yes Yes 0 5 0 1
L:L:?1 R:R:V294 4.07 8 Yes No 0 5 0 1
L:L:?1 R:R:L197 2.52 8 Yes No 0 5 0 1
R:R:L290 R:R:S289 1.5 8 Yes No 5 5 1 2
StatisticsValue
Average Number Of Links9.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.25
Average Nodes In Shell22.00
Average Hubs In Shell7.00
Average Links In Shell28.00
Average Links Mediated by Hubs In Shell25.00
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 Links9.00
Average Number Of Links With An Hub5.00
Average Interaction Strength9.25
Average Nodes In Shell22.00
Average Hubs In Shell7.00
Average Links In Shell28.00
Average Links Mediated by Hubs In Shell25.00

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 🔍)