CodeKHF
NamePCO-371
Synonyms1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione
Identifier1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione
FormulaC29 H32 F3 N5 O6 S
Molecular Weight635.654
SMILESCc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C
PubChem76283707
Formal Charge0
Total Atoms76
Total Chiral Atoms0
Total Bonds80
Total Aromatic Bonds12
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
8GW8 B1 Peptide Parathyroid hormone PTH1 Homo sapiens - KHF Gs/Beta1/Gamma2 2.9 2023-06-14  10.1038/s41586-023-06169-3

A 2D representation of the interactions of KHF in 8GW8
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
A:A:L393 A:A:Y391 5.86 0 No Yes 8 4 2 1
A:A:Y391 R:R:R219 7.2 6 Yes Yes 4 9 1 1
A:A:Y391 R:R:L306 9.38 6 Yes No 4 9 1 2
A:A:Y391 W:W:?1 4.92 6 Yes Yes 4 0 1 0
A:A:E392 R:R:G464 4.91 0 No No 6 7 1 2
A:A:E392 W:W:?1 5.56 0 No Yes 6 0 1 0
R:R:N220 R:R:R219 9.64 6 No Yes 9 9 2 1
R:R:H223 R:R:R219 7.9 6 Yes Yes 9 9 1 1
R:R:E465 R:R:R219 3.49 6 Yes Yes 9 9 2 1
R:R:R219 W:W:?1 3.18 6 Yes Yes 9 0 1 0
R:R:H223 R:R:N220 5.1 6 Yes No 9 9 1 2
R:R:E302 R:R:I222 6.83 6 Yes No 9 9 1 2
R:R:E302 R:R:H223 9.85 6 Yes Yes 9 9 1 1
R:R:H223 W:W:?1 8.09 6 Yes Yes 9 0 1 0
R:R:F230 R:R:L226 9.74 0 Yes No 8 9 2 2
R:R:E302 R:R:L226 10.6 6 Yes No 9 9 1 2
R:R:F230 R:R:I299 3.77 0 Yes No 8 9 2 1
R:R:F230 R:R:F417 4.29 0 Yes No 8 9 2 1
R:R:F230 R:R:V455 10.49 0 Yes No 8 9 2 2
R:R:I299 W:W:?1 8.98 0 No Yes 9 0 1 0
R:R:E302 W:W:?1 12.5 6 Yes Yes 9 0 1 0
R:R:L416 R:R:M414 7.07 0 No No 9 8 1 2
R:R:L416 W:W:?1 7.25 0 No Yes 9 0 1 0
R:R:F417 R:R:Q451 4.68 0 No No 9 9 1 2
R:R:F417 W:W:?1 12.77 0 No Yes 9 0 1 0
R:R:F454 R:R:I458 5.02 0 No No 6 8 1 2
R:R:F454 W:W:?1 8.94 0 No Yes 6 0 1 0
R:R:V455 R:R:Y459 3.79 0 No No 9 8 2 1
R:R:Y459 W:W:?1 25.81 0 No Yes 8 0 1 0
R:R:E465 R:R:N463 13.15 6 Yes No 9 9 2 1
R:R:N463 R:R:V466 5.91 6 No No 9 9 1 2
R:R:N463 W:W:?1 9.36 6 No Yes 9 0 1 0
R:R:E465 R:R:V466 5.7 6 Yes No 9 9 2 2
R:R:L416 R:R:V419 2.98 0 No No 9 7 1 2
R:R:V412 W:W:?1 1.56 0 No Yes 8 0 1 0
StatisticsValue
Average Number Of Links12.00
Average Number Of Links With An Hub4.00
Average Interaction Strength9.08
Average Nodes In Shell27.00
Average Hubs In Shell7.00
Average Links In Shell35.00
Average Links Mediated by Hubs In Shell28.00
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
8JR9 B1 Peptide Parathyroid hormone PTH1 Homo Sapiens - PCO371 chim(NtGi1-Gs)/Beta1/Gamma2 2.57 2023-08-02 10.1038/s41586-023-06467-w

A 2D representation of the interactions of KHF in 8JR9
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
A:A:L393 A:A:Y391 3.52 5 Yes Yes 8 4 2 1
A:A:Y391 R:R:R219 12.35 5 Yes Yes 4 9 1 1
A:A:Y391 R:R:H223 3.27 5 Yes Yes 4 9 1 1
A:A:Y391 R:R:E302 4.49 5 Yes Yes 4 9 1 1
A:A:Y391 R:R:L306 16.41 5 Yes No 4 9 1 2
A:A:Y391 W:W:?1 6.28 5 Yes Yes 4 0 1 0
A:A:E392 W:W:?1 4.97 0 No Yes 6 0 1 0
R:R:N220 R:R:R219 4.82 0 No Yes 9 9 2 1
R:R:H223 R:R:R219 9.03 5 Yes Yes 9 9 1 1
R:R:E465 R:R:R219 10.47 0 No Yes 9 9 2 1
R:R:R219 W:W:?1 3.25 5 Yes Yes 9 0 1 0
R:R:E302 R:R:I222 13.66 5 Yes No 9 9 1 2
R:R:E302 R:R:H223 13.54 5 Yes Yes 9 9 1 1
R:R:H223 W:W:?1 13.77 5 Yes Yes 9 0 1 0
R:R:I299 R:R:N374 4.25 0 No No 9 9 1 2
R:R:I299 W:W:?1 6.88 0 No Yes 9 0 1 0
R:R:E302 W:W:?1 7.1 5 Yes Yes 9 0 1 0
R:R:L416 R:R:M414 4.24 0 Yes No 9 8 1 2
R:R:H420 R:R:L416 7.71 5 Yes Yes 8 9 2 1
R:R:L416 W:W:?1 5.19 0 Yes Yes 9 0 1 0
R:R:F417 R:R:F447 7.5 5 No Yes 9 5 1 2
R:R:F417 R:R:Q451 22.25 5 No Yes 9 9 1 2
R:R:F417 W:W:?1 19.56 5 No Yes 9 0 1 0
R:R:F447 R:R:H420 15.84 5 Yes Yes 5 8 2 2
R:R:F447 R:R:Q451 8.2 5 Yes Yes 5 9 2 2
R:R:V455 R:R:Y459 5.05 0 No No 9 8 2 1
R:R:I458 W:W:?1 4.59 0 No Yes 8 0 1 0
R:R:Y459 W:W:?1 25.74 0 No Yes 8 0 1 0
R:R:E465 R:R:N463 3.94 0 No Yes 9 9 2 1
R:R:N463 R:R:V466 5.91 0 Yes No 9 9 1 2
R:R:N463 W:W:?1 19.12 0 Yes Yes 9 0 1 0
R:R:V412 R:R:Y459 2.52 0 No No 8 8 2 1
R:R:G464 R:R:N463 1.7 0 No Yes 7 9 2 1
R:R:L416 R:R:V419 1.49 0 Yes No 9 7 1 2
StatisticsValue
Average Number Of Links11.00
Average Number Of Links With An Hub6.00
Average Interaction Strength10.59
Average Nodes In Shell27.00
Average Hubs In Shell11.00
Average Links In Shell34.00
Average Links Mediated by Hubs In Shell31.00
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 Links11.50
Average Number Of Links With An Hub5.00
Average Interaction Strength9.83
Average Nodes In Shell27.00
Average Hubs In Shell9.00
Average Links In Shell34.50
Average Links Mediated by Hubs In Shell29.50

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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 🔍)