Receptor
PDB id Resolution Class Description Source Keywords
3DA9 1.8 Å EC: 3.4.21.5 CRYSTAL STRUCTURE OF THROMBIN IN COMPLEX WITH INHIBITOR HOMO SAPIENS THROMBIN INHIBITOR COMPLEX ACUTE PHASE BLOOD COAGULATIONCALCIUM CLEAVAGE ON PAIR OF BASIC RESIDUES DISEASE MUTATION GAMMA-CARBOXYGLUTAMIC ACID GLYCOPROTEIN HYDROLASE KRINGLE PHARMACEUTICAL POLYMORPHISM PROTEASESECRETED SERINE PROTEASE ZYMOGEN
Ref.: COMPOUNDS BINDING TO THE S2-S3 POCKETS OF THROMBIN. J.MED.CHEM. V. 52 2708 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
44U B:1;
Valid;
none;
Kd = 3.1 uM
379.495 C23 H29 N3 O2 CCCNC...
ASP PHE GLU GLU ILE PRO GLY GLU PTR D:355;
Valid;
none;
submit data
1157.07 n/a P(=O)...
NA B:402;
Part of Protein;
none;
submit data
22.99 Na [Na+]
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: 44U; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 44U 1 1
2 LXW 0.657895 0.865385
3 33U 0.653846 0.833333
4 23U 0.632911 0.833333
5 176 0.62963 0.818182
6 389 0.45977 0.867925
7 B04 0.431818 0.839286
8 29U 0.428571 0.851852
9 19U 0.423529 0.851852
10 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.422222 0.851852
11 51U 0.41573 0.94
12 06P 0.409091 0.87037
13 PPX 0.408602 0.807018
14 10P 0.402174 0.839286
Ligand no: 2; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU PTR; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLY GLU PTR 1 1
2 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.760274 0.861111
3 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.736486 0.8625
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.732394 0.860759
5 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.658385 0.85
6 PRO GLN PTR GLU GLU ILE PRO ILE 0.55414 0.957143
7 PRO GLN PTR GLU PTR ILE PRO ALA 0.550633 0.985714
8 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.540881 0.914286
9 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.536585 0.873239
10 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.511364 0.92
11 GLU VAL PTR GLU SER PRO 0.5 0.878378
12 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.49711 0.931507
13 ASP GLY PTR MET PRO 0.480263 0.878378
14 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.479769 0.753247
15 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.479042 0.819444
16 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.477707 0.75
17 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.472727 0.805556
18 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.46988 0.733333
19 ASP GLU PTR GLU ASN VAL ASP 0.469388 0.69863
20 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.468571 0.810811
21 ALA THR PRO PHE GLN GLU 0.467532 0.736111
22 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.467033 0.810127
23 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.465909 0.682927
24 LYS PRO PHE PTR VAL ASN VAL NH2 0.464286 0.917808
25 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.464088 0.691358
26 ARG VAL ILE PTR PHE VAL PRO LEU ASN ARG 0.464052 0.915493
27 ALA PHE ARG ILE PRO LEU THR ARG 0.461538 0.734177
28 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.460606 0.864865
29 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.460123 0.78481
30 ACE GLN PM3 GLU GLU ILE PRO 0.458065 0.871429
31 ASP LEU PRO PHE 0.455172 0.746479
32 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.452381 0.821918
33 PHE SER ALA PTR PRO SER GLU GLU ASP 0.450617 0.864865
34 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.450549 0.78481
35 LEU PRO SER PHE GLU THR ALA LEU 0.448485 0.746667
36 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.447674 0.8
37 SER ASP PTR MET ASN MET THR PRO 0.446429 0.835443
38 PTR VAL PRO MET LEU 0.443038 0.84
39 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.442623 0.730769
40 ILE THR ASP GLN VAL PRO PHE SER VAL 0.44186 0.76
41 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.441341 0.792208
42 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.438889 0.810811
43 PRO GLN PTR ILE PTR VAL PRO ALA 0.43787 0.971831
44 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.437126 0.693333
45 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.436782 0.873239
46 PHE GLU ASP ASN PHE VAL PRO 0.436709 0.780822
47 ACE PTR GLU GLU ILE GLU 0.43662 0.71831
48 ALA ASP PBF PTR LEU ILE PRO 0.436464 0.931507
49 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.435897 0.608108
50 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.435028 0.802632
51 TRP ASP ILE PRO PHE 0.434483 0.771429
52 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.433333 0.792208
53 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.432432 0.794872
54 ILE MET ASP GLN VAL PRO PHE SER VAL 0.431818 0.708861
55 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.431694 0.734177
56 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.431034 0.866667
57 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.429487 0.774648
58 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.429412 0.805556
59 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.428571 0.706667
60 TRP GLU TYR ILE PRO ASN VAL 0.427778 0.802632
61 ACE PTR GLU GLU ILE ACE 0.422535 0.728571
62 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.421348 0.810811
63 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.421053 0.844156
64 LEU ASP GLU PTR VAL ALA THR ARG 0.42069 0.704225
65 ASP PHE M3L THR ASP 0.42 0.620253
66 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.41954 0.714286
67 ASP ALA GLU PHE ARG HIS ASP SER 0.418182 0.623377
68 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.417112 0.794872
69 LEU PRO PHE GLU ARG ALA THR ILE MET 0.417112 0.698795
70 GLU PHE SER PRO 0.416667 0.69863
71 ARG SEP PRO VAL PHE SER 0.416185 0.746835
72 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.414773 0.826667
73 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.413978 0.725
74 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.412791 0.837838
75 LEU PRO PHE ASP ARG THR THR ILE MET 0.409836 0.710843
76 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.409836 0.887324
77 PHE ASN PHE PRO GLN ILE THR 0.409639 0.783784
78 ASP PHE ALA ASN THR PHE LEU PRO 0.409639 0.773333
79 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.409357 0.797297
80 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.40884 0.828947
81 ARG THR PHE SER PRO THR TYR GLY LEU 0.40884 0.775
82 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.40678 0.730769
83 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.405882 0.746667
84 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.405714 0.688312
85 LEU PRO PHE ASP LYS THR THR ILE MET 0.405556 0.74359
86 ASP PHE GLU ASP TYR GLU PHE ASP 0.405405 0.60274
87 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.404624 0.684932
88 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.404494 0.77027
89 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.404372 0.847222
90 SER PRO ILE VAL PRO SER PHE ASP MET 0.403409 0.734177
91 ARG PRO MET THR PHE LYS GLY ALA LEU 0.403141 0.678571
92 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.401163 0.75
93 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.40113 0.7125
94 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.4 0.802632
95 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.4 0.775
Similar Ligands (3D)
Ligand no: 1; Ligand: 44U; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU PTR; 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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