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 22 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: 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 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.698276 0.970588
4 N7P THR SEP PRO SER TYR SET 0.686441 0.943662
5 PRO THR SEP PRO SER TYR 0.658333 0.985294
6 SER TYR SER PRO THR SEP PRO SER 0.641509 0.926471
7 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.576923 0.985294
8 ARG VAL SER PRO SER THR SER TYR THR PRO 0.545455 0.842857
9 SER THR SEP PRO THR PHE ASN LYS 0.531469 0.901408
10 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.526316 0.808219
11 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.517241 0.802632
12 ARG VAL ALA SEP PRO THR SER GLY VAL 0.514493 0.815789
13 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.510791 0.833333
14 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.507463 0.821918
15 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.507246 0.891892
16 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.5 0.833333
17 HIS SER ILE THR TYR LEU LEU PRO VAL 0.496599 0.802632
18 ARG THR PHE SER PRO THR TYR GLY LEU 0.496599 0.772152
19 ARG SEP PRO VAL PHE SER 0.489362 0.813333
20 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.486301 0.782051
21 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.480263 0.8
22 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.475806 0.867647
23 TYR TYR SER ILE ILE PRO HIS SER ILE 0.471831 0.802632
24 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.471831 0.802632
25 GLN MET PRO THR GLU ASP GLU TYR 0.468531 0.786667
26 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.459459 0.808219
27 ACE PRO ALA PRO TYR 0.452174 0.760563
28 PTR VAL PRO MET LEU 0.451128 0.813333
29 TYR PRO PHE PHE NH2 0.449153 0.742857
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 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.442748 0.797101
33 PHE ASN PHE PRO GLN ILE THR 0.442029 0.733333
34 GLN ASN TYR PRO ILE VAL GLN 0.442029 0.756757
35 VAL PRO LEU ARG PRO MET THR TYR 0.44 0.7625
36 PHE SER ALA PTR PRO SER GLU GLU ASP 0.438849 0.942857
37 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.43871 0.783784
38 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.437037 0.780822
39 ACE MET GLN SER SEP PRO LEU NH2 0.437037 0.779221
40 LEU PHE GLY TYR PRO VAL TYR VAL 0.43662 0.743243
41 SER THR CYS PRO ALA ALA 0.434783 0.771429
42 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.434483 0.942857
43 ASP ARG VAL TYR ILE HIS PRO PHE 0.434109 0.72
44 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.433333 0.725
45 ALA ARG SER HIS SEP TYR PRO ALA 0.433121 0.87013
46 LYS THR PHE PRO PRO THR GLU PRO LYS 0.431507 0.828571
47 GLU ALA ASP PRO THR GLY HIS SER TYR 0.43038 0.824324
48 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.43038 0.736842
49 ARG LEU TYR HIS SEP LEU PRO ALA 0.43038 0.835443
50 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.42953 0.881579
51 TYR TYR SER ILE ALA PRO HIS SER ILE 0.42953 0.779221
52 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.428571 0.743243
53 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.428571 0.783784
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 LEU PRO SER PHE GLU THR ALA LEU 0.426573 0.791667
57 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.426573 0.847222
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 ASP ILE ALA TYR TYR THR SER GLU PRO 0.42446 0.810811
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 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.42029 0.727273
67 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.418919 0.792208
68 VAL TYR PRO IAS HIS ALA 0.41844 0.76
69 ASP ILE ASN TYR TYR THR SER GLU PRO 0.417808 0.8
70 LYS PRO SEP GLN GLU LEU 0.417323 0.794521
71 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.417219 0.776316
72 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.417219 0.723684
73 TYR PRO LYS ARG ILE ALA 0.416667 0.75
74 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.416107 0.792208
75 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.414966 0.75641
76 LEU ASN PHE PRO ILE SER PRO 0.414815 0.783784
77 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.414815 0.788732
78 ARG THR PRO SEP LEU PRO THR 0.414286 0.815789
79 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.414013 0.833333
80 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.413793 0.797297
81 PHE ASN ARG PRO VAL 0.411765 0.688312
82 SER GLU CYS THR THR PRO CYS 0.410853 0.774648
83 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.409722 0.782051
84 ACE ALA SEP PRO 0.409091 0.811594
85 DTY ILE ARG LEU LPD 0.408759 0.714286
86 LEU SER SER PRO VAL THR LYS SER PHE 0.408163 0.802817
87 ALA THR PRO PHE GLN GLU 0.40678 0.753623
88 PHE PRO THR LYS ASP VAL ALA LEU 0.406667 0.791667
89 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.405405 0.917808
90 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.405405 0.777778
91 THR PRO SEP LEU PRO GLY D4H 0.402685 0.842105
92 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.402685 0.74026
93 ARG ARG ARG GLU ARG SER PRO THR ARG 0.401408 0.77027
94 ILE THR ASP GLN VAL PRO PHE SER VAL 0.401316 0.780822
95 ARG PRO MET THR TYR LYS GLY ALA LEU 0.401198 0.731707
96 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.4 0.802632
97 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.4 0.676056
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 CYS THR PRO SER ARG 0.4 0.756757
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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