Receptor
PDB id Resolution Class Description Source Keywords
5UY9 1.85 Å EC: 5.2.1.8 PROLYL ISOMERASE PIN1 R14A MUTANT BOUND WITH BRD4 PEPTIDE HOMO SAPIENS ISOMERASE
Ref.: PROLYL ISOMERASE PIN1 REGULATES THE STABILITY, TRANSCRIPTIONAL ACTIVITY AND ONCOGENIC POTENTIAL OF ONCOGENE V. 36 5177 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:101;
A:301;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GLN ALA SER TPO PRO ARG NIT B:1;
Valid;
none;
submit data
858.804 n/a [P+](...
PE4 A:300;
Invalid;
none;
submit data
354.436 C16 H34 O8 CCOCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ITK 1.45 Å EC: 5.2.1.8 HUMAN PIN1 BOUND TO D-PEPTIDE HOMO SAPIENS PIN1 ISOMERASE WW DOMAIN ISOMERASE-ISOMERASE INHIBITOR CO
Ref.: STRUCTURAL BASIS FOR HIGH-AFFINITY PEPTIDE INHIBITI HUMAN PIN1. ACS CHEM.BIOL. V. 2 320 2007
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 2.6 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 710 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 ic50 = 1.46 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 Kd = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 2.6 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 710 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 ic50 = 1.46 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 Kd = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
28 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
29 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
30 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
31 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
32 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
33 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2ITK Ki = 20.4 nM ACE PHE D11 YCP NAL GLN NH2 n/a n/a
2 2XPB ic50 = 2 uM 4GE C19 H16 Cl N3 O3 CN(Cc1cccc....
3 3KAG ic50 = 6.6 uM 4D7 C16 H15 N3 O4 Cc1c(cco1)....
4 3KAI ic50 = 2.6 uM 4FI C24 H21 N3 O3 Cn1c(cc(n1....
5 2Q5A Ki = 507 nM ACE PHE TPO YCP NAL GLN NH2 n/a n/a
6 2XPA ic50 = 4.1 uM 4G5 C14 H14 N4 O4 CN(CC(=O)N....
7 3WH0 - O4B C12 H24 O6 C1COCCOCCO....
8 2XP3 - B21 C12 H10 O4 COc1ccccc1....
9 3ODK ic50 = 710 uM ODK C9 H7 N3 O2 c1ccnc(c1)....
10 3TDB - 3TB C24 H38 N7 O7 P [H]/N=C(N)....
11 3KAD ic50 = 7.5 uM 4C0 C19 H19 N3 O3 c1ccc(cc1)....
12 2XP4 ic50 = 180 uM G14 C10 H8 N2 O2 c1ccc(cc1)....
13 3KAB ic50 = 630 uM 4BL C10 H9 N O2 Cc1ccc2cc(....
14 3OOB Kd = 21.6 uM KDH C22 H18 O11 c1c(cc(c(c....
15 2XP5 ic50 = 360 uM 4FF C11 H10 N2 O2 Cc1c(nc([n....
16 2XP7 ic50 = 1.46 uM 4F8 C11 H8 N2 O4 c1ccc(cc1)....
17 3TCZ - R2Z C16 H29 N6 O7 P [H]/N=C(N)....
18 3KAH ic50 = 0.26 uM 4DH C21 H19 N5 O3 Cn1c(cc(n1....
19 2XP6 ic50 = 20 uM 4G2 C11 H9 Cl N2 O2 Cc1c(nc([n....
20 2XP8 Kd = 15 uM 4FY C15 H15 N3 O4 c1ccc(cc1)....
21 3KAF ic50 = 0.83 uM 4D9 C19 H15 N3 O3 S c1ccc2c(c1....
22 5UY9 - GLN ALA SER TPO PRO ARG NIT n/a n/a
23 3NTP ic50 = 12 uM RZD C20 H29 N4 O6 P CC(=O)N[C@....
24 2XP9 - 4G8 C20 H17 N3 O5 c1ccc(cc1)....
25 3KCE - 4BY C10 H9 N O2 Cc1ccc2c(c....
26 3TC5 - 3T5 C22 H30 F O8 P C[C@@H]1C[....
27 1F8A Kd = 10 uM TYR SEP PRO THR SEP PRO SER n/a n/a
28 3I6C Ki = 12 uM GIA C20 H16 F N O3 c1ccc2cc(c....
29 4TYO Ki = 0.08 uM 39X C21 H16 F N3 O3 c1ccc2cc(c....
30 3IKG - J8Z C19 H18 N O5 P S Cc1cccc(c1....
31 3KAC ic50 = 740 uM 4BX C10 H10 N2 O2 c1ccc2c(c1....
32 3JYJ Ki = 1.8 uM JZI C22 H19 N O3 c1ccc(cc1)....
33 3IKD - J9Z C18 H16 N O5 P S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLN ALA SER TPO PRO ARG NIT; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 GLN ALA SER TPO PRO ARG NIT 1 1
2 MET GLN SER TPO PRO LEU 0.513158 0.732558
3 ACE MET GLN SER TPO PRO LEU NH2 0.483871 0.724138
4 ARG SER ALA SEP GLU PRO SER LEU 0.466667 0.819277
5 PRO MET GLN SER TPO PRO LEU 0.460123 0.755814
6 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.45625 0.647727
7 LEU LEU CYS SER TPO PRO ASN GLY LEU 0.455696 0.75
8 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.454545 0.755814
9 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.452941 0.771084
10 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.448649 0.772727
11 ARG ARG ALA SEP ALA PRO LEU PRO 0.441718 0.795181
12 CYS THR PRO SER ARG 0.439189 0.731707
13 SER PRO LYS ARG ILE ALA 0.435065 0.710843
14 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.434524 0.829268
15 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.434066 0.833333
16 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.427778 0.746988
17 ARG VAL ALA SEP PRO THR SER GLY VAL 0.426035 0.829268
18 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.42515 0.666667
19 ALA ALA ARG KCR SER ALA PRO ALA 0.424242 0.722892
20 LYS ARG ARG ARG HIS PRO SER GLY 0.423313 0.756098
21 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.42236 0.72619
22 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.421053 0.785714
23 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.420455 0.802469
24 ALA DAL PRO PHE NIT 0.42 0.722892
25 LEU PRO PHE GLU ARG ALA THR VAL MET 0.415301 0.724138
26 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.412698 0.730337
27 GLN THR ALA ARG M3L SER THR GLY 0.411392 0.632184
28 SER ARG ASP HIS SER ARG THR PRO MET 0.411111 0.738636
29 ARG VAL ALA SER PRO THR SER GLY VAL 0.411043 0.756098
30 DPN PRO DAR DTH NH2 0.410596 0.7375
31 ARG PRO LYS ARG ILE ALA 0.410256 0.674699
32 ACE GLN GLU ARG GLU VAL PRO CYS 0.409938 0.666667
33 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.409938 0.625
34 TYR PRO LYS ARG ILE ALA 0.409639 0.705882
35 ARG SEP PRO VAL PHE SER 0.409357 0.82716
36 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.409357 0.777778
37 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.408284 0.666667
38 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.407821 0.686047
39 HIS HIS ALA SER PRO ARG LYS 0.406977 0.722892
40 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.406417 0.738636
41 ALA ARG MLZ SER ALA PRO ALA THR 0.40625 0.697674
42 SIN ALA ALA PRO PHE NIT 0.40625 0.738095
43 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.402299 0.75
44 DPN PRO DAR ILE NH2 0.401316 0.670732
45 ASN ARG PRO ILE LEU SER LEU 0.401235 0.717647
46 SER HIS PRO ARG PRO ILE ARG VAL 0.401163 0.732558
47 LEU PRO PHE GLU ARG ALA THR ILE MET 0.40107 0.715909
48 ARG THR PRO SEP LEU PRO THR 0.4 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
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