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Receptor
PDB id Resolution Class Description Source Keywords
5YBA 2.06 Å EC: 5.2.1.8 DIMERIC CYCLOPHILIN FROM T.VAGINALIS IN COMPLEX WITH MYB1 PE TRICHOMONAS VAGINALIS DIVERGENT LOOP CYCLOPHILIN CYCLOPHILIN A ISOMERASE ROTAMACOMPLEX
Ref.: STRUCTURAL BASIS OF INTERACTION BETWEEN DIMERIC CYC 1 AND MYB1 TRANSCRIPTION FACTOR IN TRICHOMONAS VAGI SCI REP V. 8 5410 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU TYR GLY PRO LYS TRP ASN LYS B:2;
D:1;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.26;
Atoms found LESS than expected: % Diff = 0.438;
Kd = 16.81 uM
749.87 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YBA 2.06 Å EC: 5.2.1.8 DIMERIC CYCLOPHILIN FROM T.VAGINALIS IN COMPLEX WITH MYB1 PE TRICHOMONAS VAGINALIS DIVERGENT LOOP CYCLOPHILIN CYCLOPHILIN A ISOMERASE ROTAMACOMPLEX
Ref.: STRUCTURAL BASIS OF INTERACTION BETWEEN DIMERIC CYC 1 AND MYB1 TRANSCRIPTION FACTOR IN TRICHOMONAS VAGI SCI REP V. 8 5410 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
33 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
34 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
35 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
37 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
38 1E8K - ALA PRO n/a n/a
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
33 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
34 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
35 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
37 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
38 1E8K - ALA PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU TYR GLY PRO LYS TRP ASN LYS; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU TYR GLY PRO LYS TRP ASN LYS 1 1
2 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.597633 0.96875
3 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.541176 0.77027
4 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.533333 0.833333
5 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.505747 0.753425
6 ASN GLN DPR TRP GLN 0.5 0.887097
7 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.489011 0.833333
8 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.488372 0.802817
9 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.484043 0.756757
10 GLY SER ASP PRO TRP LYS 0.483871 0.863636
11 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.482558 0.805556
12 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.481481 0.824324
13 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.479532 0.833333
14 ASN ASP TRP LEU LEU PRO SER TYR 0.473988 0.885714
15 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.472527 0.77027
16 TRP GLU TYR ILE PRO ASN VAL 0.465116 0.897059
17 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.458763 0.813333
18 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.458101 0.925373
19 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.454023 0.852941
20 TYR TRP ALA ALA ALA ALA 0.450704 0.6875
21 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.450292 0.808824
22 ASP SER TRP LYS ASP GLY CYS TYR 0.446429 0.80597
23 PHE SER ASP PRO TRP GLY GLY 0.445783 0.878788
24 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.44385 0.753425
25 MET TRP ARG PRO TRP 0.437126 0.716216
26 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.431818 0.909091
27 ARG TYR PRO LEU THR PHE GLY TRP 0.428571 0.824324
28 ASP GLU ASP LYS TRP ASP ASP PHE 0.427632 0.75
29 SER TRP PHE PRO 0.426667 0.876923
30 TYR GLU TRP 0.425532 0.730159
31 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.42487 0.674419
32 GLU PRO GLN ALA PRO TRP MET GLU 0.424419 0.736111
33 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.424419 0.736111
34 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.421965 0.735294
35 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.420513 0.7125
36 GLU ASN ASP LYS TRP ALA SER 0.419753 0.746269
37 TYR PRO LYS ARG ILE ALA 0.418182 0.739726
38 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.417085 0.802632
39 THR LEU PRO TRP ASP LEU TRP THR THR 0.414201 0.84058
40 LYS TRP LYS 0.413043 0.730159
41 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.412698 0.797101
42 GLU ALA ASP LYS TRP GLN SER 0.411043 0.731343
43 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.410596 0.861538
44 GLU LEU ASP LYS TRP ALA GLY 0.409938 0.691176
45 ILE ASP TRP PHE ASP GLY LYS GLU 0.409357 0.720588
46 ILE ASP TRP PHE GLU GLY LYS GLU 0.409357 0.746269
47 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.40884 0.794118
48 GLU GLN ASP LYS TRP ALA SER 0.408537 0.731343
49 GLU LEU ASP LYS TRP ALA ASN 0.408537 0.720588
50 TRP PRO TRP 0.408451 0.825397
51 SER PRO LEU ASP SER LEU TRP TRP ILE 0.406977 0.816901
52 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.40625 0.74359
53 MET LEU ILE TYR SER MET TRP GLY LYS 0.405405 0.743243
54 PRO GLY LEU TRP LYS SER 0.404908 0.716418
55 ILE ASP TRP PHE ASP GLY LYS ASP 0.404762 0.720588
56 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.404255 0.810811
57 PCA LYS TRP 0.40411 0.777778
58 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.403727 0.701493
59 GLU LEU ASP LYS TRP ALA SER 0.402439 0.685714
60 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.401042 0.756757
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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