Receptor
PDB id Resolution Class Description Source Keywords
1HXE 2.1 Å EC: 3.4.21.5 SERINE PROTEASE HOMO SAPIENS SERINE PROTEASE IN BLOOD COAGULATION HYDROLASE SERINE PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX HYDROLASEE-HYDROLASEINHIBITOR COMPLEX
Ref.: THE MOLECULAR ENVIRONMENT OF THE NA+ BINDING SITE O THROMBIN. BIOPHYS.CHEM. V. 63 185 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU I:55;
Valid;
none;
submit data
1192.27 n/a O=C(N...
RB H:550;
H:551;
Invalid;
Invalid;
none;
none;
submit data
85.468 Rb [Rb+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ANM 2.4 Å EC: 3.4.21.5 TERNARY COMPLEX OF AN ORALLY ACTIVE THROMBIN INHIBITOR WITH THROMBIN AND A C-TERMINAL HIRUDIN DERIVED EXO-SIT INHIBITOR HOMO SAPIENS BLOOD CLOTTING
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 2: OPTIMIZA THE P2-MOIETY BIOORG.MED.CHEM.LETT. V. 16 2648 2006
Members (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
2 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
3 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
4 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
5 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
6 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
7 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
8 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
9 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
10 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
11 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
12 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
13 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
14 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
15 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
16 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
17 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
18 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
19 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
20 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
21 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
22 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
23 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
24 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
25 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
26 1XMN - SGN IDS SGN IDS SGN n/a n/a
27 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
28 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
29 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
31 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
32 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
70% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1YPE Ki = 8 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
2 1YPM Ki = 1.9 uM RA4 C23 H35 N7 O5 [H]/N=C(N)....
3 1YPJ Ki = 95 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
4 1YPG Ki = 10 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
5 1H8D - PHW C45 H48 N3 O9 P CO/C=C/C[C....
6 1H8I - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
7 1YPL Ki = 10.6 uM RA8 C23 H38 N6 O4 S [H]/N=C(/N....
8 3U8T Ki = 16.5 uM DPN PRO DAR CYS NH2 n/a n/a
9 1EB1 Ki = 37 pM ZAL PRO MMO n/a n/a
10 1YPK - CCR C29 H39 N5 O7 S Cc1cc(c(c(....
11 1SB1 Ki = 128 nM 165 C28 H35 N5 O4 S2 c1ccc(cc1)....
12 4LOY - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
13 4HFP Kd = 42 nM 15U C23 H36 N6 O5 S [H]/N=C(N)....
14 1TWX - ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU n/a n/a
15 1VR1 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
16 3BV9 Ki = 4.4 uM DAR OIC PRO DAL 4PH NH2 n/a n/a
17 3U8R Ki = 7.7 uM DPN PRO DAR ILE NH2 n/a n/a
18 3U8O Ki = 0.92 uM DPN PRO DAR DTH NH2 n/a n/a
19 1ETR - MIT C23 H37 N6 O5 S C[C@@H]1CC....
20 1ETS Ki = 6 nM MID C27 H31 N5 O4 S [H]/N=C(/c....
21 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
22 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
23 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
24 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
25 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
26 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
27 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
28 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
29 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
31 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
32 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
33 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
34 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
35 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
36 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
37 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
38 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
39 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
40 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
41 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
42 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
43 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
44 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
45 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
46 1XMN - SGN IDS SGN IDS SGN n/a n/a
47 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
48 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
49 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
50 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
51 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
52 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
53 3PMA - GU4 YYJ n/a n/a
54 3BEF - ASN ASP LYS TYR GLU PRO PHE TRP GLU n/a n/a
50% Homology Family (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1YPE Ki = 8 nM UIP C26 H30 N4 O3 CC[C@@H]1[....
2 1YPM Ki = 1.9 uM RA4 C23 H35 N7 O5 [H]/N=C(N)....
3 1YPJ Ki = 95 nM UIB C26 H32 N4 O3 CC[C@@H]1[....
4 1YPG Ki = 10 nM UIR C27 H30 N4 O3 c1cc(ccc1[....
5 1H8D - PHW C45 H48 N3 O9 P CO/C=C/C[C....
6 1H8I - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
7 1YPL Ki = 10.6 uM RA8 C23 H38 N6 O4 S [H]/N=C(/N....
8 3U8T Ki = 16.5 uM DPN PRO DAR CYS NH2 n/a n/a
9 1EB1 Ki = 37 pM ZAL PRO MMO n/a n/a
10 1YPK - CCR C29 H39 N5 O7 S Cc1cc(c(c(....
11 1SB1 Ki = 128 nM 165 C28 H35 N5 O4 S2 c1ccc(cc1)....
12 4LOY - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
13 4HFP Kd = 42 nM 15U C23 H36 N6 O5 S [H]/N=C(N)....
14 1TWX - ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU n/a n/a
15 1VR1 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
16 3BV9 Ki = 4.4 uM DAR OIC PRO DAL 4PH NH2 n/a n/a
17 3U8R Ki = 7.7 uM DPN PRO DAR ILE NH2 n/a n/a
18 3U8O Ki = 0.92 uM DPN PRO DAR DTH NH2 n/a n/a
19 1UVT Ki = 0.023 uM I48 C20 H22 N3 O3 S Cc1cc(cc(c....
20 1ETT Ki = 1.3 uM 4QQ C22 H28 N4 O3 S [H]/N=C(c1....
21 1ETR - MIT C23 H37 N6 O5 S C[C@@H]1CC....
22 1ETS Ki = 6 nM MID C27 H31 N5 O4 S [H]/N=C(/c....
23 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
24 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
25 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
26 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
27 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
28 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
29 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
31 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
32 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
33 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
34 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
35 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
36 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
37 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
38 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
39 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
40 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
41 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
42 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
43 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
44 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
45 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
46 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
47 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
48 1XMN - SGN IDS SGN IDS SGN n/a n/a
49 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
50 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
51 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
52 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
53 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
54 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
55 3PMA - GU4 YYJ n/a n/a
56 3BEF - ASN ASP LYS TYR GLU PRO PHE TRP GLU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 1 1
2 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.760274 0.861111
3 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.741497 0.7875
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.716129 0.775
5 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.655405 0.7625
6 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.619355 0.953846
7 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.609272 0.924242
8 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.582781 0.779412
9 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.576923 0.953125
10 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.568047 0.84
11 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.526012 0.746667
12 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.52381 0.882353
13 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.522013 0.9375
14 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.52 0.851351
15 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.519231 0.824324
16 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.517647 0.939394
17 TRP GLU TYR ILE PRO ASN VAL 0.514793 0.926471
18 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.5125 0.940298
19 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.502857 0.824324
20 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.5 0.823529
21 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.497041 0.871429
22 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.494186 0.859155
23 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.494186 0.885714
24 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.493827 0.878788
25 ASP PHE GLU ASP TYR GLU PHE ASP 0.489209 0.656716
26 ASP PHE GLU GLU ILE 0.488722 0.625
27 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.488372 0.984375
28 LEU PHE GLY TYR PRO VAL TYR VAL 0.4875 0.953125
29 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.485549 0.736842
30 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.48538 0.927536
31 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.48503 0.926471
32 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.483146 0.861111
33 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.482353 0.882353
34 ALA PHE ARG ILE PRO LEU THR ARG 0.481928 0.794521
35 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.481481 0.895522
36 ALA THR PRO PHE GLN GLU 0.480263 0.830769
37 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.478261 0.838235
38 LEU PRO SER PHE GLU THR ALA LEU 0.478261 0.838235
39 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.477012 0.969231
40 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.476821 0.720588
41 ARG THR PHE SER PRO THR TYR GLY LEU 0.476744 0.837838
42 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.46988 0.953125
43 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.46988 0.953125
44 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.469136 0.869565
45 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.467456 0.953846
46 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.467105 0.686567
47 ALA GLU THR PHE TYR VAL ASP GLY 0.466216 0.671642
48 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.465241 0.855072
49 ASP SEP TYR GLU VAL LEU ASP LEU 0.462963 0.621622
50 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.462025 0.84058
51 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.457143 0.926471
52 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.45614 0.861111
53 PRO GLN PTR GLU GLU ILE PRO ILE 0.45509 0.819444
54 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.454545 0.90625
55 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.453947 0.875
56 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.452514 0.851351
57 PRO GLN PTR GLU PTR ILE PRO ALA 0.452381 0.847222
58 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.451977 0.955224
59 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.451613 0.921875
60 ACE GLN PM3 GLU GLU ILE PRO 0.451613 0.760563
61 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.450292 0.875
62 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.45 0.661765
63 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.449102 0.898551
64 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.448864 0.821918
65 ASP LEU PRO PHE 0.448276 0.84375
66 THR PRO TYR ASP ILE ASN GLN MET LEU 0.448276 0.833333
67 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.447674 0.865672
68 TRP ASP ILE PRO PHE 0.447552 0.84375
69 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.447514 0.807692
70 ACE TYR PRO ILE GLN GLU THR 0.447205 0.878788
71 PRO ARG GLY TYR PRO GLY GLN VAL 0.445122 0.907692
72 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.445055 0.791667
73 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.443787 0.777778
74 ASP ILE ASN TYR TYR THR SER GLU PRO 0.443114 0.898551
75 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.440678 0.653846
76 GLU PHE SER PRO 0.439716 0.787879
77 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.438889 0.955224
78 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.437126 0.867647
79 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.436364 0.882353
80 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.435 0.815789
81 LEU PRO PHE GLU ARG ALA THR ILE MET 0.434783 0.776316
82 ILE MET ASP GLN VAL PRO PHE SER VAL 0.434286 0.791667
83 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.433962 0.938462
84 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.433526 0.694444
85 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.433121 0.753846
86 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.432258 0.846154
87 SER SER TYR ARG ARG PRO VAL GLY ILE 0.431034 0.824324
88 SER PRO ILE VAL PRO SER PHE ASP MET 0.430233 0.819444
89 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.430233 0.8
90 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.429448 0.712121
91 ASP PHE ALA ASN THR PHE LEU PRO 0.429448 0.867647
92 TYR TYR SER ILE ILE PRO HIS SER ILE 0.429412 0.873239
93 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.428571 0.897059
94 ILE THR ASP GLN VAL PRO PHE SER VAL 0.427746 0.852941
95 ARG TYR PRO LEU THR PHE GLY TRP 0.427083 0.851351
96 GLN MET PRO THR GLU ASP GLU TYR 0.426901 0.830986
97 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.425287 0.767123
98 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.424419 0.830986
99 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.424084 0.813333
100 LEU PRO PHE ASP LYS THR THR ILE MET 0.423729 0.830986
101 TYR PRO PHE PHE NH2 0.423611 0.84375
102 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.423077 0.701493
103 ASP PHE M3L THR ASP 0.422819 0.671233
104 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.42236 0.820895
105 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.422222 0.885714
106 ASP ALA ASP GLU TYR LEU 0.421769 0.676923
107 LEU PRO PHE GLU LYS SER THR VAL MET 0.421348 0.805556
108 ALA PRO ALA TRP LEU PHE GLU ALA 0.420455 0.850746
109 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.420455 0.939394
110 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.42 0.851351
111 LEU PRO PHE ASP ARG THR THR ILE MET 0.41989 0.766234
112 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.41954 0.77027
113 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.419355 0.835616
114 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.418478 0.794521
115 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.418079 0.863014
116 GLU TYR GLY PRO LYS TRP ASN LYS 0.417722 0.875
117 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.417178 0.720588
118 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.417112 0.871429
119 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.416667 0.73913
120 LEU PRO PHE GLU ARG ALA THR VAL MET 0.416216 0.763158
121 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.414634 0.731343
122 GLU PRO VAL GLU THR THR ASP TYR 0.414634 0.865672
123 GLU ASN LEU TYR PHE GLN 0.414474 0.712121
124 SER ILE ILE GLY PHE GLU LYS LEU 0.41358 0.701493
125 PHE GLU ASP ASN PHE VAL PRO 0.4125 0.850746
126 GLN ILE MET TYR ASN TYR PRO ALA MET 0.412429 0.885714
127 PHE ASN PHE PRO GLN ILE THR 0.412121 0.852941
128 ARG PRO MET THR TYR LYS GLY ALA LEU 0.410526 0.792208
129 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.410405 0.924242
130 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.410405 0.924242
131 GLU ILE ILE ASN PHE GLU LYS LEU 0.409938 0.69697
132 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.409836 0.824324
133 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.409639 0.882353
134 ACE GLY LYS SER PHE SER LYS PRO ARG 0.409639 0.785714
135 SER SER PHE TYR PRO SEP ALA GLU GLY 0.409357 0.783784
136 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.408867 0.828947
137 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.408805 0.676471
138 GLU GLN TYR LYS PHE TYR SER VAL 0.408805 0.761194
139 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.408046 0.788732
140 LEU PRO PHE ASP LYS SER THR ILE MET 0.407609 0.819444
141 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.407407 0.757576
142 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.406977 0.666667
143 THR ASN GLU PHE TYR ALA 0.406667 0.647059
144 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.405882 0.869565
145 ARG PRO MET THR PHE LYS GLY ALA LEU 0.405263 0.753247
146 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.405263 0.869565
147 TYR ASP LEU SEP LEU PRO PHE PRO 0.404494 0.837838
148 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.404255 0.723684
149 GLU THR PHE TYR VAL ASP GLY 0.403846 0.731343
150 ASP ALA GLU PHE ARG HIS ASP SER 0.403614 0.652778
151 GLN ASN TYR PRO ILE VAL GLN 0.403614 0.909091
152 MET TYR TRP TYR PRO TYR 0.403509 0.828571
153 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.403509 0.666667
154 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.403409 0.911765
155 SER LEU ARG PHE LEU TYR GLU GLY 0.402439 0.69863
156 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.402299 0.910448
157 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.402299 0.910448
158 ARG SEP PRO VAL PHE SER 0.402299 0.670886
159 GLU VAL PTR GLU SER PRO 0.401235 0.797297
160 DHI PRO PHE HIS LEU LEU VAL TYR 0.401099 0.895522
161 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.401099 0.756757
162 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.40107 0.783784
163 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.4 0.6875
164 TYR PRO LYS ARG ILE ALA 0.4 0.842857
165 GLU VAL TYR GLU SER 0.4 0.666667
166 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.4 0.757576
167 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.4 0.925373
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ANM; Ligand: CDO; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2anm.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1SQA UI1 47.3469
3 1FIW PBZ 49.4163
4 1PQ7 ARG 49.5536
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