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
577.659 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 30 families.
1 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
70% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 6X4O Kd = 10 nM UO7 C28 H35 N5 O5 C[C@@H]1c2....
5 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
6 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
7 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
8 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
9 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
10 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
11 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
12 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
13 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
14 5CYH - GLY PRO n/a n/a
15 2CYH - ALA PRO n/a n/a
16 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
17 1VBT - ALA ALT PRO PHE NIT n/a n/a
18 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
19 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
20 1YND ic50 = 3.6 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
21 6X4P Kd = 14 nM UOG C30 H39 N5 O5 C[C@@H]1c2....
22 6X4Q Kd = 9 nM UOJ C31 H39 N5 O5 C[C@@H]1c2....
23 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
24 3CYH - SER PRO n/a n/a
25 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
26 6X4N Kd = 4 nM UOD C30 H39 N5 O5 C[C@@H]1c2....
27 5NOW - L89 C5 H7 N3 c1cncc(c1N....
28 6X3Y Kd = 10000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
29 6X4M Kd = 11000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
30 4CYH - HIS PRO n/a n/a
31 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
32 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
33 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
34 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
35 1VBS - ALA DAL PRO PHE NIT n/a n/a
36 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
37 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
38 6X3R Kd = 30000 nM ZXX C22 H32 N4 O6 CC(C)[C@@H....
39 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
40 6R9X Kd = 1.1 mM JW2 C13 H17 N3 O2 c1ccnc(c1)....
41 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
42 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
43 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
44 6RA1 - JWB C11 H13 N O4 C1C[C@H]2C....
45 6R8W Kd = 1.2 uM JVH C23 H27 N3 O5 c1cc2c(cc1....
46 6R8O Kd = 0.67 uM JV2 C26 H32 N4 O4 S CSc1ccccc1....
47 6R8L Kd = 0.006 uM JUZ C26 H32 N4 O4 S CSc1ccccc1....
48 6R9U Kd = 7.5 mM JVQ C13 H16 N2 O3 CCN1Cc2cc3....
49 6R9S Kd = 7.1 mM JVN C11 H12 F N O2 c1cc2c(cc1....
50 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
51 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
52 1E8K - ALA PRO n/a n/a
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 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 6X4O Kd = 10 nM UO7 C28 H35 N5 O5 C[C@@H]1c2....
5 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
6 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
7 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
8 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
9 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
10 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
11 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
12 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
13 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
14 5CYH - GLY PRO n/a n/a
15 2CYH - ALA PRO n/a n/a
16 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
17 1VBT - ALA ALT PRO PHE NIT n/a n/a
18 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
19 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
20 1YND ic50 = 3.6 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
21 6X4P Kd = 14 nM UOG C30 H39 N5 O5 C[C@@H]1c2....
22 6X4Q Kd = 9 nM UOJ C31 H39 N5 O5 C[C@@H]1c2....
23 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
24 3CYH - SER PRO n/a n/a
25 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
26 6X4N Kd = 4 nM UOD C30 H39 N5 O5 C[C@@H]1c2....
27 5NOW - L89 C5 H7 N3 c1cncc(c1N....
28 6X3Y Kd = 10000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
29 6X4M Kd = 11000 nM UMM C28 H42 N4 O7 CC(C)[C@@H....
30 4CYH - HIS PRO n/a n/a
31 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
32 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
33 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
34 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
35 1VBS - ALA DAL PRO PHE NIT n/a n/a
36 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
37 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
38 6X3R Kd = 30000 nM ZXX C22 H32 N4 O6 CC(C)[C@@H....
39 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
40 6R9X Kd = 1.1 mM JW2 C13 H17 N3 O2 c1ccnc(c1)....
41 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
42 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
43 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
44 6RA1 - JWB C11 H13 N O4 C1C[C@H]2C....
45 6R8W Kd = 1.2 uM JVH C23 H27 N3 O5 c1cc2c(cc1....
46 6R8O Kd = 0.67 uM JV2 C26 H32 N4 O4 S CSc1ccccc1....
47 6R8L Kd = 0.006 uM JUZ C26 H32 N4 O4 S CSc1ccccc1....
48 6R9U Kd = 7.5 mM JVQ C13 H16 N2 O3 CCN1Cc2cc3....
49 6R9S Kd = 7.1 mM JVN C11 H12 F N O2 c1cc2c(cc1....
50 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
51 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
52 1E8K - ALA PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLU TYR GLY PRO LYS TRP ASN LYS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU TYR GLY PRO LYS TRP ASN LYS 1 1
2 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.504274 0.9
3 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.47619 0.776119
4 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.451613 0.875
5 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.448276 0.901639
6 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.436047 0.682927
7 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.434211 0.875
8 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.430556 0.861538
9 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.426752 0.875
10 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.425806 0.808824
11 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.422819 0.875
12 GLU LYS PRO SER SER SER 0.422764 0.819672
13 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.419355 0.875
14 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.418919 0.848485
15 LYS TYR LYS 0.418182 0.785714
16 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.417722 0.875
17 TYR PRO TYR 0.415929 0.896552
18 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.413333 0.875
19 GLU PHE SER PRO 0.413223 0.864407
20 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.409722 0.825397
21 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.406897 0.861538
22 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.40625 0.797101
23 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.40625 0.797101
24 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.405229 0.848485
25 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.404624 0.8
26 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.40411 0.739726
27 LEU PHE GLY TYR PRO VAL TYR VAL 0.401361 0.887097
28 TYR PRO LYS ARG ILE ALA 0.401361 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU TYR GLY PRO LYS TRP ASN LYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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