CodeMRV
NameMaraviroc
Synonyms
  • Maraviroc
  • Maravirocum
Identifier4,4-bis(fluoranyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide
FormulaC29 H41 F2 N5 O
Molecular Weight513.666
SMILESCc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C
PubChem
Formal Charge0
Total Atoms78
Total Chiral Atoms3
Total Bonds82
Total Aromatic Bonds11
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
4MBS A Protein Chemokine CCR5 Homo sapiens - Maraviroc - 2.71 2013-09-11 10.1126/science.1241475

A 2D representation of the interactions of MRV in 4MBS
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:L33 R:R:Y37 15.24 0 No Yes 6 8 2 1
R:R:L36 R:R:Y37 4.69 0 No Yes 6 8 2 1
R:R:T284 R:R:Y37 4.99 0 No Yes 6 8 2 1
R:R:M287 R:R:Y37 7.18 0 Yes Yes 8 8 2 1
R:R:Y37 W:W:?1 6.78 0 Yes Yes 8 0 1 0
R:R:F79 R:R:Y108 20.63 0 No No 7 7 2 1
R:R:T82 R:R:W86 9.7 0 No No 7 7 2 1
R:R:W86 W:W:?1 20.42 0 No Yes 7 0 1 0
R:R:E283 R:R:Y108 5.61 1 No No 6 7 1 1
R:R:Y108 W:W:?1 22.37 1 No Yes 7 0 1 0
R:R:F109 R:R:S160 5.28 0 No No 5 7 1 2
R:R:F109 R:R:N163 18.12 0 No No 5 4 1 2
R:R:F109 W:W:?1 11.27 0 No Yes 5 0 1 0
R:R:F112 R:R:F113 5.36 1 Yes No 7 7 1 2
R:R:F112 R:R:Y244 4.13 1 Yes Yes 7 9 1 2
R:R:F112 R:R:W248 13.03 1 Yes Yes 7 9 1 2
R:R:F112 W:W:?1 7.75 1 Yes Yes 7 0 1 0
R:R:K191 R:R:Y187 22.69 0 No No 4 3 1 2
R:R:K191 W:W:?1 4.08 0 No Yes 4 0 1 0
R:R:L255 R:R:T195 4.42 1 Yes No 6 5 1 2
R:R:I198 R:R:L255 4.28 1 No Yes 5 6 1 1
R:R:I198 W:W:?1 5.78 1 No Yes 5 0 1 0
R:R:W248 R:R:Y244 11.58 1 Yes Yes 9 9 2 2
R:R:W248 R:R:Y251 5.79 1 Yes Yes 9 7 2 1
R:R:L255 R:R:Y251 11.72 1 Yes Yes 6 7 1 1
R:R:M279 R:R:Y251 4.79 0 No Yes 5 7 2 1
R:R:T282 R:R:Y251 7.49 0 No Yes 7 7 2 1
R:R:E283 R:R:Y251 5.61 1 No Yes 6 7 1 1
R:R:Y251 W:W:?1 10.85 1 Yes Yes 7 0 1 0
R:R:L255 W:W:?1 5.6 1 Yes Yes 6 0 1 0
R:R:E283 W:W:?1 24.52 1 No Yes 6 0 1 0
R:R:A87 R:R:Y37 4 0 No Yes 6 8 2 1
StatisticsValue
Average Number Of Links10.00
Average Number Of Links With An Hub4.00
Average Interaction Strength11.94
Average Nodes In Shell27.00
Average Hubs In Shell8.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell26.00
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 Hub4.00
Average Interaction Strength11.94
Average Nodes In Shell27.00
Average Hubs In Shell8.00
Average Links In Shell32.00
Average Links Mediated by Hubs In Shell26.00

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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 🔍)