CodeH8D
NameMethylergometrine
SynonymsD-lysergic acid 1-butanolamide
Identifier(6~{a}~{R},9~{R})-7-methyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide
FormulaC20 H25 N3 O2
Molecular Weight339.431
SMILESCC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
PubChem8226
Formal Charge0
Total Atoms50
Total Chiral Atoms3
Total Bonds53
Total Aromatic Bonds10
Networks2
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This ligand is also present in the following 2 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6DRY A Amine 5-Hydroxytryptamine 5-HT2B Homo sapiens Methylergonovine - - 2.92 2018-08-29 10.1038/s41594-018-0116-7

A 2D representation of the interactions of H8D in 6DRY
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:D135 R:R:V107 5.84 1 No No 8 7 1 2
R:R:V107 R:R:Y370 3.79 1 No Yes 7 8 2 1
R:R:M108 R:R:W367 4.65 1 Yes Yes 8 7 2 2
R:R:M108 R:R:Y370 9.58 1 Yes Yes 8 8 2 1
R:R:D135 R:R:Y370 5.75 1 No Yes 8 8 1 1
L:L:?1 R:R:D135 18.25 1 Yes No 0 8 0 1
R:R:A187 R:R:V136 3.39 0 No No 8 7 2 1
L:L:?1 R:R:V136 20.03 1 Yes No 0 7 0 1
R:R:S139 R:R:W337 3.71 0 No Yes 7 8 1 2
L:L:?1 R:R:S139 5.94 1 Yes No 0 7 0 1
R:R:S183 R:R:T140 3.2 1 Yes Yes 8 7 2 1
R:R:I186 R:R:T140 4.56 1 No Yes 6 7 2 1
R:R:A225 R:R:T140 5.03 1 No Yes 7 7 1 1
L:L:?1 R:R:T140 3.5 1 Yes Yes 0 7 0 1
R:R:A225 R:R:I186 3.25 1 No No 7 6 1 2
R:R:F217 R:R:P189 8.67 0 Yes No 7 8 1 2
R:R:F217 R:R:V190 3.93 0 Yes No 7 6 1 2
R:R:T206 R:R:V208 3.17 0 No Yes 4 3 2 1
R:R:Q359 R:R:V208 4.3 1 No Yes 2 3 1 1
L:L:?1 R:R:V208 4.71 1 Yes Yes 0 3 0 1
R:R:F214 R:R:L209 7.31 6 Yes No 5 5 2 1
L:L:?1 R:R:L209 4.38 1 Yes No 0 5 0 1
R:R:F214 R:R:F217 4.29 6 Yes Yes 5 7 2 1
L:L:?1 R:R:F217 5.78 1 Yes Yes 0 7 0 1
R:R:F341 R:R:S222 5.28 1 Yes No 7 7 1 2
R:R:N344 R:R:S222 4.47 0 No No 6 7 2 2
L:L:?1 R:R:A225 3.74 1 Yes No 0 7 0 1
R:R:F226 R:R:W337 3.01 1 Yes Yes 8 8 2 2
R:R:F226 R:R:F341 27.86 1 Yes Yes 8 7 2 1
R:R:F340 R:R:W337 7.02 1 Yes Yes 7 8 1 2
R:R:F341 R:R:W337 9.02 1 Yes Yes 7 8 1 2
R:R:F340 R:R:F341 13.93 1 Yes Yes 7 7 1 1
R:R:F340 R:R:N344 4.83 1 Yes No 7 6 1 2
R:R:F340 R:R:V366 5.24 1 Yes Yes 7 6 1 1
L:L:?1 R:R:F340 16.38 1 Yes Yes 0 7 0 1
L:L:?1 R:R:F341 7.71 1 Yes Yes 0 7 0 1
L:L:?1 R:R:Q359 5.26 1 Yes No 0 2 0 1
R:R:V366 R:R:W367 3.68 1 Yes Yes 6 7 1 2
R:R:V366 R:R:Y370 3.79 1 Yes Yes 6 8 1 1
L:L:?1 R:R:V366 4.71 1 Yes Yes 0 6 0 1
R:R:W367 R:R:Y370 10.61 1 Yes Yes 7 8 2 1
L:L:?1 R:R:Y370 3.71 1 Yes Yes 0 8 0 1
R:R:T210 R:R:V208 1.59 0 No Yes 5 3 2 1
L:L:?1 R:R:G221 1.35 1 Yes No 0 6 0 1
StatisticsValue
Average Number Of Links14.00
Average Number Of Links With An Hub7.00
Average Interaction Strength7.53
Average Nodes In Shell30.00
Average Hubs In Shell14.00
Average Links In Shell44.00
Average Links Mediated by Hubs In Shell40.00
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
7UM7 A Amine 5-Hydroxytryptamine 5-HT5A Homo sapiens Methylergometrine - chim(NtGi1-Go)/Beta1/Gamma2 2.75 2022-07-20 10.1038/s41594-022-00796-6

A 2D representation of the interactions of H8D in 7UM7
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:M94 R:R:V89 3.04 3 No No 7 7 2 2
R:R:V89 R:R:Y328 2.52 3 No Yes 7 7 2 1
R:R:D121 R:R:V93 8.76 3 No No 8 7 1 2
R:R:V93 R:R:Y328 3.79 3 No Yes 7 7 2 1
R:R:M94 R:R:Y328 4.79 3 No Yes 7 7 2 1
R:R:L96 R:R:W117 3.42 0 No Yes 5 5 2 1
R:R:S97 R:R:W117 4.94 0 No Yes 6 5 2 1
R:R:H100 R:R:W107 8.46 3 No Yes 5 8 2 2
R:R:H100 R:R:W117 6.35 3 No Yes 5 5 2 1
R:R:W107 R:R:W117 8.43 3 Yes Yes 8 5 2 1
R:R:C192 R:R:W107 5.22 3 Yes Yes 9 8 2 2
R:R:C192 R:R:W117 3.92 3 Yes Yes 9 5 2 1
L:L:?1 R:R:W117 8.11 3 Yes Yes 0 5 0 1
R:R:D121 R:R:Y328 9.2 3 No Yes 8 7 1 1
L:L:?1 R:R:D121 18.25 3 Yes No 0 8 0 1
R:R:S173 R:R:V122 4.85 0 No No 8 7 2 1
L:L:?1 R:R:V122 5.89 3 Yes No 0 7 0 1
R:R:C125 R:R:W298 5.22 3 No Yes 6 8 1 2
R:R:C125 R:R:Y328 2.69 3 No Yes 6 7 1 1
L:L:?1 R:R:C125 6.28 3 Yes No 0 6 0 1
R:R:T126 R:R:W130 2.43 0 Yes No 7 6 1 2
R:R:S169 R:R:T126 7.99 0 No Yes 8 7 2 1
R:R:A208 R:R:T126 3.36 0 No Yes 7 7 2 1
L:L:?1 R:R:T126 6.99 3 Yes Yes 0 7 0 1
R:R:S204 R:R:Y200 17.8 0 No No 6 7 1 2
L:L:?1 R:R:S204 3.56 3 Yes No 0 6 0 1
R:R:F302 R:R:T205 6.49 3 Yes No 6 6 1 2
R:R:F209 R:R:W298 6.01 3 Yes Yes 8 8 2 2
R:R:F209 R:R:F302 16.08 3 Yes Yes 8 6 2 1
R:R:F302 R:R:W298 5.01 3 Yes Yes 6 8 1 2
R:R:F301 R:R:F302 3.22 3 No Yes 7 6 1 1
R:R:F301 R:R:L324 3.65 3 No No 7 5 1 1
L:L:?1 R:R:F301 8.67 3 Yes No 0 7 0 1
L:L:?1 R:R:F302 6.74 3 Yes Yes 0 6 0 1
L:L:?1 R:R:L324 10.95 3 Yes No 0 5 0 1
R:R:W325 R:R:Y328 6.75 0 No Yes 6 7 2 1
L:L:?1 R:R:Y328 5.56 3 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength8.10
Average Nodes In Shell28.00
Average Hubs In Shell9.00
Average Links In Shell37.00
Average Links Mediated by Hubs In Shell32.00
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 Links12.00
Average Number Of Links With An Hub5.50
Average Interaction Strength7.82
Average Nodes In Shell29.00
Average Hubs In Shell11.50
Average Links In Shell40.50
Average Links Mediated by Hubs In Shell36.00

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 🔍)