Code2GM
NameDihydroergotamine
Synonyms9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione
Identifiern/a
FormulaC33 H37 N5 O5
Molecular Weight583.677
SMILESC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N(C5)C
PubChem10531
Formal Charge0
Total Atoms80
Total Chiral Atoms7
Total Bonds87
Total Aromatic Bonds16
Networks1
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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
4IAQ A Amine 5-Hydroxytryptamine 5-HT1B Homo sapiens Dihydroergotamine - - 2.8 2013-03-13 10.1126/science.1232807

A 2D representation of the interactions of 2GM in 4IAQ
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:D352 R:R:Y40 5.75 0 No Yes 4 3 1 2
R:R:D129 R:R:V102 7.3 1 Yes No 8 7 1 2
R:R:V102 R:R:Y359 5.05 1 No Yes 7 7 2 2
R:R:D352 R:R:T110 7.23 0 No No 4 5 1 2
R:R:T110 R:R:W356 8.49 0 No Yes 5 6 2 2
R:R:C133 R:R:D129 4.67 0 No Yes 6 8 2 1
R:R:D129 R:R:Y359 10.34 1 Yes Yes 8 7 1 2
L:L:?1 R:R:D129 13.49 1 Yes Yes 0 8 0 1
R:R:I130 R:R:S181 4.64 0 No No 6 7 1 2
L:L:?1 R:R:I130 14.97 1 Yes No 0 6 0 1
R:R:C133 R:R:W327 5.22 0 No Yes 6 7 2 2
R:R:S177 R:R:T134 6.4 0 No No 8 7 2 1
R:R:A216 R:R:T134 5.03 0 No No 7 7 2 1
L:L:?1 R:R:T134 4.88 1 Yes No 0 7 0 1
L:L:?1 R:R:V200 9.05 1 Yes No 0 3 0 1
L:L:?1 R:R:V201 8.23 1 Yes No 0 6 0 1
R:R:M337 R:R:T203 4.52 1 Yes No 4 7 1 2
R:R:S212 R:R:Y208 10.17 0 No No 7 8 1 2
R:R:F331 R:R:T213 5.19 1 Yes No 7 6 1 2
R:R:F217 R:R:F331 22.51 1 Yes Yes 8 7 2 1
R:R:F331 R:R:W327 6.01 1 Yes Yes 7 7 1 2
R:R:F330 R:R:F331 10.72 1 Yes Yes 8 7 1 1
R:R:F330 R:R:F351 5.36 1 Yes Yes 8 4 1 1
R:R:F330 R:R:T355 5.19 1 Yes No 8 6 1 1
L:L:?1 R:R:F330 16.81 1 Yes Yes 0 8 0 1
L:L:?1 R:R:F331 6.72 1 Yes Yes 0 7 0 1
R:R:F351 R:R:I333 7.54 1 Yes No 4 4 1 2
R:R:M337 R:R:P338 5.03 1 Yes No 4 5 1 2
R:R:F351 R:R:M337 6.22 1 Yes Yes 4 4 1 1
L:L:?1 R:R:M337 6.24 1 Yes Yes 0 4 0 1
L:L:?1 R:R:L348 4.59 1 Yes No 0 2 0 1
L:L:?1 R:R:F351 16.14 1 Yes Yes 0 4 0 1
L:L:?1 R:R:D352 5.25 1 Yes No 0 4 0 1
R:R:T355 R:R:W356 4.85 1 No Yes 6 6 1 2
L:L:?1 R:R:T355 6.51 1 Yes No 0 6 0 1
R:R:W356 R:R:Y359 17.36 1 Yes Yes 6 7 2 2
R:R:F330 R:R:S334 3.96 1 Yes No 8 6 1 2
R:R:F331 R:R:S334 3.96 1 Yes No 7 6 1 2
L:L:?1 R:R:S212 3.32 1 Yes No 0 7 0 1
StatisticsValue
Average Number Of Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.94
Average Nodes In Shell31.00
Average Hubs In Shell11.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00
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 Links13.00
Average Number Of Links With An Hub5.00
Average Interaction Strength8.94
Average Nodes In Shell31.00
Average Hubs In Shell11.00
Average Links In Shell39.00
Average Links Mediated by Hubs In Shell34.00

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

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Location of the nodes interacting with this ligand

(Click to enlarge 🔍)