CodeBF0
Namemethyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate
Synonymsbeta-funaltrexamine, bound form
Identifiermethyl 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(oxidanyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-oxidanylidene-butanoate
FormulaC25 H32 N2 O6
Molecular Weight456.531
SMILESCOC(=O)CCC(=O)N[C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O
PubChem137348997
Formal Charge0
Total Atoms65
Total Chiral Atoms5
Total Bonds70
Total Aromatic Bonds6
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
4DKL A Peptide Opioid MOP Mus musculus Beta-funaltrexamine - - 2.8 2012-03-21 10.1038/nature10954

A 2D representation of the interactions of BF0 in 4DKL
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:L121 R:R:Y75 9.38 1 Yes Yes 7 7 2 2
R:R:Y326 R:R:Y75 4.96 1 Yes Yes 7 7 1 2
R:R:L121 R:R:Y326 9.38 1 Yes Yes 7 7 2 1
R:R:Q124 R:R:Y326 9.02 0 No Yes 6 7 2 1
R:R:D147 R:R:Y326 6.9 1 No Yes 6 7 1 1
L:L:?1 R:R:D147 15.12 1 Yes No 0 6 0 1
R:R:M151 R:R:Y148 3.59 1 Yes Yes 7 4 1 1
R:R:V202 R:R:Y148 10.09 0 No Yes 5 4 2 1
R:R:L232 R:R:Y148 5.86 0 No Yes 5 4 2 1
L:L:?1 R:R:Y148 10.45 1 Yes Yes 0 4 0 1
R:R:M151 R:R:V236 4.56 1 Yes No 7 5 1 1
R:R:M151 R:R:W293 6.98 1 Yes Yes 7 8 1 1
R:R:H297 R:R:M151 5.25 0 No Yes 8 7 2 1
L:L:?1 R:R:M151 7.35 1 Yes Yes 0 7 0 1
R:R:F152 R:R:V236 5.24 0 Yes No 7 5 2 1
R:R:E229 R:R:K233 8.1 0 No No 4 4 2 1
R:R:K233 R:R:V300 4.55 1 No No 4 5 1 1
L:L:?1 R:R:K233 16.76 1 Yes No 0 4 0 1
L:L:?1 R:R:V236 5.53 1 Yes No 0 5 0 1
R:R:F289 R:R:W293 24.05 1 Yes Yes 9 8 2 1
R:R:F289 R:R:N328 8.46 1 Yes Yes 9 9 2 2
R:R:N328 R:R:W293 6.78 1 Yes Yes 9 8 2 1
L:L:?1 R:R:W293 6.77 1 Yes Yes 0 8 0 1
R:R:I296 R:R:I322 4.42 0 No No 6 5 1 2
L:L:?1 R:R:I296 5.3 1 Yes No 0 6 0 1
R:R:W318 R:R:Y299 13.5 0 Yes Yes 5 4 1 2
L:L:?1 R:R:V300 23.23 1 Yes No 0 5 0 1
R:R:K303 R:R:W318 15.08 0 No Yes 4 5 2 1
R:R:H319 R:R:W318 7.41 1 No Yes 4 5 2 1
R:R:I322 R:R:W318 7.05 0 No Yes 5 5 2 1
L:L:?1 R:R:W318 4.23 1 Yes Yes 0 5 0 1
L:L:?1 R:R:Y326 11.32 1 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.61
Average Nodes In Shell25.00
Average Hubs In Shell12.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell29.00
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 Links10.00
Average Number Of Links With An Hub5.00
Average Interaction Strength10.61
Average Nodes In Shell25.00
Average Hubs In Shell12.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell29.00

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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 🔍)