Receptor
PDB id Resolution Class Description Source Keywords
1F8A 1.84 Å EC: 5.2.1.8 STRUCTURAL BASIS FOR THE PHOSPHOSERINE-PROLINE RECOGNITION B WW DOMAINS HOMO SAPIENS PEPTIDYL-PROLINE ISOMERASE WW DOMAIN PHOSPHOSERINE BINDINGISOMERASE
Ref.: STRUCTURAL BASIS FOR PHOSPHOSERINE-PROLINE RECOGNIT GROUP IV WW DOMAINS. NAT.STRUCT.BIOL. V. 7 639 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYR SEP PRO THR SEP PRO SER C:170;
Valid;
none;
Kd = 10 uM
893.69 n/a P(=O)...
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 30 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 = 3.9 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 = 720 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 Kd = 1.7 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 ic50 = 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 20 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 = 3.9 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 = 720 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 Kd = 1.7 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 ic50 = 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 13 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 = 3.9 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 = 720 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 Kd = 1.7 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 ic50 = 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 (2D)
Ligand no: 1; Ligand: TYR SEP PRO THR SEP PRO SER; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR SEP PRO THR SEP PRO SER 1 1
2 PRO SER TYR SEP PRO THR SEP PRO SER 0.726496 1
3 N7P THR SEP PRO SER TYR SET 0.686441 0.943662
4 SER TYR SER PRO THR SEP PRO SER 0.581818 0.926471
5 SER THR SEP PRO THR PHE ASN LYS 0.531469 0.901408
6 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.526316 0.808219
7 TYR ASP LEU SEP LEU PRO PHE PRO 0.521127 0.891892
8 ARG VAL SER PRO SER THR SER TYR THR PRO 0.520325 0.828571
9 TYR PRO TYR 0.519231 0.742857
10 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.517241 0.802632
11 ARG VAL ALA SEP PRO THR SER GLY VAL 0.514493 0.815789
12 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.510791 0.833333
13 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.507463 0.821918
14 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.50365 0.891892
15 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.5 0.833333
16 HIS SER ILE THR TYR LEU LEU PRO VAL 0.496599 0.802632
17 ARG THR PHE SER PRO THR TYR GLY LEU 0.496599 0.772152
18 ARG SEP PRO VAL PHE SER 0.489362 0.813333
19 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.480263 0.8
20 GLU PRO VAL GLU THR THR ASP TYR 0.477612 0.816901
21 TYR TYR SER ILE ILE PRO HIS SER ILE 0.471831 0.802632
22 GLN MET PRO THR GLU ASP GLU TYR 0.468531 0.786667
23 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.462585 0.782051
24 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.459459 0.808219
25 ACE PRO ALA PRO TYR 0.452174 0.760563
26 PTR VAL PRO MET LEU 0.451128 0.813333
27 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.45 0.852941
28 TYR PRO PHE PHE NH2 0.449153 0.742857
29 SER SER PHE TYR PRO SEP ALA GLU GLY 0.447552 0.915493
30 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.443709 0.833333
31 ALA CYS SEP PRO GLN PHE GLY 0.442857 0.871429
32 GLN ASN TYR PRO ILE VAL GLN 0.442029 0.756757
33 PHE ASN PHE PRO GLN ILE THR 0.442029 0.733333
34 VAL PRO LEU ARG PRO MET THR TYR 0.44 0.7625
35 PHE SER ALA PTR PRO SER GLU GLU ASP 0.438849 0.942857
36 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.43871 0.783784
37 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.437037 0.780822
38 ACE MET GLN SER SEP PRO LEU NH2 0.437037 0.779221
39 LEU PHE GLY TYR PRO VAL TYR VAL 0.43662 0.743243
40 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.43662 0.859155
41 SER THR CYS PRO ALA ALA 0.434783 0.771429
42 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.433333 0.725
43 ALA ARG SER HIS SEP TYR PRO ALA 0.433121 0.87013
44 LYS THR PHE PRO PRO THR GLU PRO LYS 0.431507 0.828571
45 PHE SER HIS PRO GLN ASN THR 0.431507 0.808219
46 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.430556 0.942857
47 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.43038 0.736842
48 ARG LEU TYR HIS SEP LEU PRO ALA 0.43038 0.835443
49 GLU ALA ASP PRO THR GLY HIS SER TYR 0.43038 0.824324
50 TYR TYR SER ILE ALA PRO HIS SER ILE 0.42953 0.779221
51 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.42953 0.881579
52 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.428571 0.783784
53 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.428571 0.743243
54 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.428571 0.794521
55 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.428571 0.743243
56 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.426573 0.847222
57 LEU PRO SER PHE GLU THR ALA LEU 0.426573 0.791667
58 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.425806 0.776316
59 ARG VAL ALA SER PRO THR SER GLY VAL 0.42446 0.736842
60 GLU GLU ASN ASP PRO ASP TYR 0.424 0.8
61 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.422819 0.72
62 THR PRO PRO SER PRO PHE 0.422764 0.852941
63 ACE TYR PRO ILE GLN GLU THR 0.421429 0.753425
64 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.421384 0.740741
65 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.421053 0.821918
66 ASP ILE ASN TYR TYR THR SER GLU PRO 0.417808 0.8
67 LYS PRO SEP GLN GLU LEU 0.417323 0.794521
68 THR PRO SEP LEU PRO DAL 60H 0.417266 0.851351
69 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.417219 0.723684
70 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.417219 0.776316
71 TYR PRO LYS ARG ILE ALA 0.416667 0.75
72 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.414815 0.788732
73 LEU ASN PHE PRO ILE SER PRO 0.414815 0.783784
74 ARG THR PRO SEP LEU PRO THR 0.414286 0.815789
75 ARG THR PRO SEP LEU PRO THR 49F 0.414286 0.815789
76 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.414013 0.833333
77 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.413793 0.797297
78 ASN ASP THR SER GLN THR SER SER PRO SER OPE 0.413333 0.875
79 PHE ASN ARG PRO VAL 0.411765 0.688312
80 SER GLU CYS THR THR PRO CYS 0.410853 0.774648
81 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.409722 0.782051
82 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.409722 0.783784
83 ACE ALA SEP PRO 0.409091 0.811594
84 DTY ILE ARG LEU LPD 0.408759 0.714286
85 LEU SER SER PRO VAL THR LYS SER PHE 0.408163 0.802817
86 PHE PRO THR LYS ASP VAL ALA LEU 0.406667 0.791667
87 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.406015 0.797101
88 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.405405 0.777778
89 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.405405 0.786667
90 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.405405 0.917808
91 THR PRO SEP LEU PRO GLY D4H 0.402685 0.842105
92 SER HIS SEP SER PRO ALA SER LEU 0.402685 0.851351
93 TYR PHE SER SEP ASN 0.401575 0.708333
94 ASP ILE ALA TYR TYR THR SER GLU PRO 0.401408 0.810811
95 MET TYR TRP TYR PRO TYR 0.401361 0.714286
96 ILE THR ASP GLN VAL PRO PHE SER VAL 0.401316 0.780822
97 ARG PRO MET THR TYR LYS GLY ALA LEU 0.401198 0.731707
98 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.4 0.893333
99 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.4 0.794521
100 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.4 0.829268
101 TYR SER ALA 0.4 0.632353
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR SEP PRO THR SEP PRO SER; 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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