Code2BV
Name(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
SynonymsCGP 54626
Identifiercyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]phosphinic acid
FormulaC18 H28 Cl2 N O3 P
Molecular Weight408.3
SMILESC[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O
PubChem197584
Formal Charge0
Total Atoms53
Total Chiral Atoms2
Total Bonds54
Total Aromatic Bonds6
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
7C7S C Aminoacid GABAB GABAB1; GABAB2 Homo sapiens CGP54626 - - 2.9 2020-07-01 10.1038/s41422-020-0350-5

A 2D representation of the interactions of 2BV in 7C7S
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:G184 R:R:W182 9.85 0 No Yes 5 6 2 1
R:R:G268 R:R:W182 2.81 0 No Yes 7 6 2 1
R:R:G463 R:R:W182 2.81 0 No Yes 4 6 2 1
R:R:E466 R:R:W182 11.99 1 Yes Yes 5 6 1 1
L:L:?1006 R:R:W182 10.62 1 Yes Yes 0 6 0 1
R:R:S247 R:R:S269 3.26 0 No Yes 9 8 1 2
R:R:S247 R:R:S271 4.89 0 No No 9 9 1 2
L:L:?1006 R:R:S247 5.39 1 Yes No 0 9 0 1
R:R:G268 R:R:H287 4.77 0 No Yes 7 7 2 1
R:R:H287 R:R:S270 5.58 1 Yes No 7 7 1 1
L:L:?1006 R:R:S270 9.7 1 Yes No 0 7 0 1
R:R:H287 R:R:P288 6.1 1 Yes Yes 7 6 1 2
R:R:H287 R:R:M429 3.94 1 Yes No 7 4 1 2
R:R:E466 R:R:H287 4.92 1 Yes Yes 5 7 1 1
R:R:H287 R:R:L469 3.86 1 Yes No 7 6 1 2
L:L:?1006 R:R:H287 13.84 1 Yes Yes 0 7 0 1
R:R:Q314 R:R:Y367 4.51 1 No Yes 8 7 2 1
R:R:E370 R:R:Q314 19.11 1 Yes No 5 8 2 2
R:R:F319 R:R:Y367 12.38 1 Yes Yes 7 7 2 1
R:R:E370 R:R:Y367 4.49 1 Yes Yes 5 7 2 1
R:R:W395 R:R:Y367 4.82 1 Yes Yes 5 7 1 1
L:L:?1006 R:R:Y367 3.36 1 Yes Yes 0 7 0 1
R:R:I393 R:R:W395 10.57 1 No Yes 5 5 2 1
R:R:I393 R:R:Y396 4.84 1 No Yes 5 5 2 2
R:R:W395 R:R:Y396 4.82 1 Yes Yes 5 5 1 2
L:L:?1006 R:R:W395 26.15 1 Yes Yes 0 5 0 1
R:R:E466 R:R:M429 4.06 1 Yes No 5 4 1 2
R:R:L469 R:R:M429 5.65 1 No No 6 4 2 2
L:L:?1006 R:R:E466 8.56 1 Yes Yes 0 5 0 1
R:R:C246 R:R:W182 2.61 1 No Yes 7 6 2 1
R:R:E466 R:R:Q465 2.55 1 Yes No 5 4 1 2
StatisticsValue
Average Number Of Links7.00
Average Number Of Links With An Hub5.00
Average Interaction Strength11.09
Average Nodes In Shell23.00
Average Hubs In Shell11.00
Average Links In Shell31.00
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 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
7CUM C Aminoacid GABAB GABAB1; GABAB2 Homo sapiens CGP54626 Phospholipid - 3.52 2020-11-11 10.1016/j.jmb.2020.09.023

A 2D representation of the interactions of 2BV in 7CUM
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:P177 R:R:W182 2.7 0 Yes Yes 7 6 2 1
R:R:C220 R:R:P177 3.77 0 No Yes 8 7 2 2
L:L:?1001 R:R:G181 3.68 1 Yes No 0 5 0 1
R:R:G184 R:R:W182 8.44 0 No Yes 5 6 2 1
R:R:C246 R:R:W182 2.61 1 No Yes 7 6 1 1
R:R:E466 R:R:W182 11.99 1 Yes Yes 5 6 1 1
L:L:?1001 R:R:W182 29.42 1 Yes Yes 0 6 0 1
R:R:C220 R:R:C246 7.28 0 No No 8 7 2 1
L:L:?1001 R:R:C246 3.42 1 Yes No 0 7 0 1
R:R:S247 R:R:S271 6.52 0 No No 9 9 1 2
L:L:?1001 R:R:S247 4.31 1 Yes No 0 9 0 1
R:R:G268 R:R:H287 4.77 0 No Yes 7 7 2 1
R:R:H287 R:R:S270 4.18 1 Yes No 7 7 1 1
L:L:?1001 R:R:S270 7.54 1 Yes No 0 7 0 1
R:R:H287 R:R:P288 6.1 1 Yes No 7 6 1 2
R:R:E466 R:R:H287 3.69 1 Yes Yes 5 7 1 1
R:R:H287 R:R:L469 3.86 1 Yes Yes 7 6 1 2
L:L:?1001 R:R:H287 3.69 1 Yes Yes 0 7 0 1
R:R:W395 R:R:Y367 2.89 1 Yes No 5 7 1 2
R:R:I393 R:R:W395 8.22 1 No Yes 5 5 2 1
R:R:I393 R:R:Y396 8.46 1 No Yes 5 5 2 2
R:R:W395 R:R:Y396 2.89 1 Yes Yes 5 5 1 2
L:L:?1001 R:R:W395 12.26 1 Yes Yes 0 5 0 1
L:L:?1001 R:R:E466 8.56 1 Yes Yes 0 5 0 1
R:R:G180 R:R:G181 2.11 0 No No 3 5 2 1
R:R:E466 R:R:Q465 1.27 1 Yes No 5 4 1 2
StatisticsValue
Average Number Of Links8.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.11
Average Nodes In Shell21.00
Average Hubs In Shell8.00
Average Links In Shell26.00
Average Links Mediated by Hubs In Shell23.00
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 Links7.50
Average Number Of Links With An Hub4.50
Average Interaction Strength10.10
Average Nodes In Shell22.00
Average Hubs In Shell9.50
Average Links In Shell28.50
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 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)