Receptor
PDB id Resolution Class Description Source Keywords
1AE8 2 Å EC: 3.4.21.5 HUMAN ALPHA-THROMBIN INHIBITION BY EOC-D-PHE-PRO-AZALYS-ONP HOMO SAPIENS COMPLEX (SERINE PROTEASE-INHIBITOR) BLOOD COAGULATION N- ETHOXYCARBONYL-D-PHE-PRO-ALFA-AZALYS-P-NITROPHENYLESTER SEPROTEINASE INHIBITION GLYCOSYLATED PROTEIN HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: HUMAN ALPHA-THROMBIN INHIBITION BY THE HIGHLY SELEC COMPOUNDS N-ETHOXYCARBONYL-D-PHE-PRO-ALPHA-AZALYS P-NITROPHENYL ESTER AND N-CARBOBENZOXY-PRO-ALPHA-AZ P-NITROPHENYL ESTER: A KINETIC, THERMODYNAMIC AND X CRYSTALLOGRAPHIC STUDY. J.MOL.BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU I:55;
Valid;
none;
submit data
1271.32 n/a [S+2]...
AZL H:600;
Valid;
none;
submit data
419.518 C21 H33 N5 O4 CCOC(...
NAG H:400;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
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 HUMAN THROMBIN AND A C-TERMINAL HIRUDIN DERIVED EXO-SIT I NHIBITOR HOMO SAPIENS BLOOD CLOTTING
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 2: OPTIMIZATION OF 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 26 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 (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 ic50 = 6.9 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 1HXF - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
20 1C5N Ki = 20 uM ESI C9 H8 I N2 S c1cc2c(cc(....
21 2JH0 Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
22 1WBG ic50 = 1 mM L03 C9 H8 Cl N3 S CSc1[nH]c(....
23 1AFE - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
24 3DA9 Kd = 3.1 uM 44U C23 H29 N3 O2 CCCNC(=O)[....
25 2UUJ - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
26 1QHR - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
27 1QJ1 ic50 = 9 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
28 1AE8 - AZL C21 H33 N5 O4 CCOC(=O)N[....
29 1C5L - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
30 4BAO Ki = 4.29 nM MVF C22 H32 N6 O3 [H]/N=C(/c....
31 2JH5 Ki = 367 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
32 1HXE - ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU n/a n/a
33 1QJ6 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
34 1AWF Ki = 0.97 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
35 2GDE ic50 = 5.7 nM SN3 C26 H43 Cl N6 O10 S [H]/N=C(N)....
36 8KME Ki = 8 uM ACE 0BN CHG MLY LEU PRO NH2 n/a n/a
37 1NY2 - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
38 2H9T - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
39 1QJ7 ic50 = 18 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
40 1UMA - IN2 C8 H18 N4 O3 CN(C)C(=O)....
41 2UUK - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
42 1AD8 Ki = 247 nM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
43 2UUF - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
44 1XMN - SGN IDS SGN IDS SGN n/a n/a
45 2JH6 Ki = 17 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
46 2ANM ic50 = 1.8 nM CDO C23 H32 N6 O4 [H]/N=C(/c....
47 1HAH - ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
48 3BF6 ic50 = 40 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
49 1WAY ic50 = 400 uM L02 C14 H16 Cl N3 c1cc(ccc1c....
50 7KME Ki = 40 uM ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU n/a n/a
51 3PMA - SCR C12 H22 O35 S8 C([C@@H]1[....
52 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 15 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 ic50 = 6.9 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 0ZG C22 H28 N4 O3 S [H]/N=C(/c....
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 - SCR C12 H22 O35 S8 C([C@@H]1[....
56 3BEF - ASN ASP LYS TYR GLU PRO PHE TRP GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 1 1
2 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.785714 0.973684
3 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.726667 0.805195
4 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.726667 1
5 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.658228 0.883117
6 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.583851 0.792208
7 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.545977 0.839506
8 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.525 0.721519
9 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.52439 0.766234
10 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.514451 0.75
11 TRP ASP ILE PRO PHE 0.514286 0.684211
12 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.514286 0.684211
13 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.509317 0.6375
14 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.505882 0.716049
15 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.487805 0.766234
16 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.486842 0.701299
17 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.47486 0.636364
18 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.473054 0.709302
19 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.47093 0.728395
20 PRO GLN PTR GLU PTR ILE PRO ALA 0.467836 0.846154
21 TRP GLU TYR ILE PRO ASN VAL 0.465909 0.743902
22 PRO GLN PTR GLU GLU ILE PRO ILE 0.461988 0.820513
23 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.461538 0.794872
24 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.460674 0.825
25 LEU PHE GLY TYR PRO VAL TYR VAL 0.45509 0.766234
26 PHE SER ALA PTR PRO SER GLU GLU ASP 0.454023 0.790123
27 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.452128 0.703704
28 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.448864 0.779221
29 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.447059 0.753247
30 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.446328 0.769231
31 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.445087 0.766234
32 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.445087 0.701299
33 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.445087 0.766234
34 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.445055 0.794872
35 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.441341 0.777778
36 ASP ARG VAL TYR ILE HIS PRO PHE 0.439153 0.741176
37 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.438503 0.72093
38 ACE GLN PM3 GLU GLU ILE PRO 0.433962 0.75641
39 LEU PRO PHE GLU ARG ALA THR ILE MET 0.433155 0.670455
40 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.432927 0.695122
41 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.430851 0.741176
42 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.428571 0.775
43 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.427778 0.753086
44 ALA PRO ALA TRP LEU PHE GLU ALA 0.426966 0.708861
45 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.426901 0.782051
46 VAL TYR ILE HIS PRO PHE 0.422857 0.725
47 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.421622 0.732558
48 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.417989 0.731707
49 SER ASP ILE LEU PHE PRO ALA ASP SER 0.416667 0.7
50 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.416244 0.697674
51 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.416185 0.743902
52 ARG PRO MET THR PHE LYS GLY ALA LEU 0.414894 0.651685
53 LYS PRO PHE PTR VAL ASN VAL NH2 0.414773 0.8125
54 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.414365 0.696203
55 PHE ASN PHE PRO GLN ILE THR 0.413174 0.703704
56 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.412429 0.662791
57 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.411765 0.797468
58 SER SER TYR ARG ARG PRO VAL GLY ILE 0.411111 0.709302
59 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.410811 0.7375
60 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.410526 0.635294
61 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.410526 0.717647
62 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.410112 0.769231
63 ILE THR ASP GLN VAL PRO PHE SER VAL 0.410112 0.703704
64 PHE GLU ASP ASN PHE VAL PRO 0.409938 0.721519
65 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.409836 0.678571
66 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.409574 0.709302
67 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.409574 0.655172
68 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.409091 0.73494
69 TYR TYR SER ILE ILE PRO HIS SER ILE 0.409091 0.73494
70 ILE MET ASP GLN VAL PRO PHE SER VAL 0.40884 0.678571
71 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.404624 0.609756
72 SER SER PHE TYR PRO SEP ALA GLU GLY 0.404624 0.7875
73 DPN PRO DAR ILE NH2 0.403846 0.621951
74 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.403315 0.738095
75 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.402913 0.724138
76 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.402235 0.765432
77 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.402174 0.730769
78 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.402174 0.678571
79 LEU PRO PHE GLU ARG ALA THR VAL MET 0.402116 0.659091
80 LEU PRO PHE ASP LYS THR THR ILE MET 0.401099 0.707317
81 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.4 0.647727
82 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.4 0.705882
83 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.4 0.694118
84 LEU ASN PHE PRO ILE SER PRO 0.4 0.707317
85 THR PRO TYR ASP ILE ASN GLN MET LEU 0.4 0.714286
Ligand no: 2; Ligand: AZL; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 AZL 1 1
2 ALZ 0.548387 0.966102
3 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.436893 0.741935
4 MIN 0.432692 0.714286
5 ACE PHE HIS PRO ALA NH2 0.42735 0.686567
6 LEU ASN PHE PRO ILE SER PRO 0.420635 0.732394
7 0BM 0.418182 0.621951
8 DPN PRO ARG 0.412844 0.738462
9 SER TRP PHE PRO 0.408333 0.685714
10 PHE ASN PHE PRO GLN ILE THR 0.40458 0.680556
11 51U 0.403846 0.725806
12 PHE ASN ARG PRO VAL 0.403226 0.704225
13 37U 0.4 0.666667
14 MAA LYS PRO PHE 0.4 0.725806
15 PHE PRO ARG 0.4 0.707692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ANM; Ligand: CDO; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 2anm.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1AX2 NDG GAL 0.02456 0.40883 1.67364
2 3P8N L4T 0.003213 0.40332 2.15054
3 5GVR LMR 0.006154 0.4469 2.5641
4 2POC UD1 0.02473 0.40452 2.72374
5 2XCF BBQ 0.002011 0.43663 3.0303
6 4Q3F TLA 0.03064 0.40295 3.4188
7 4YLU R30 0.002043 0.43632 3.50195
8 2X1L MET 0.03466 0.40461 3.89105
9 5DQY BEZ 0.02394 0.41006 4.7619
10 3P7G MAN 0.02641 0.41118 5.47945
11 3G6N MET ALA SER 0.03366 0.4016 6.28272
12 2CJU PHX 0.01902 0.41857 7.07965
13 1HPG BOC ALA ALA PRO GLU 0.0000228 0.54368 8.02139
14 4YOI 4F4 0.001502 0.43828 8.56031
15 4SGA ACE PRO ALA PRO PHE 0.000003117 0.47453 8.83978
16 2OUA AES 0.0000009459 0.40205 9.57447
17 3SUD SUE 0.004755 0.40326 9.85222
18 4CUB GAL NAG 0.03757 0.4007 11.1111
19 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0001144 0.46891 16.6667
20 5JXF ARG ASP 0.009613 0.41309 16.6667
21 5JWI ARG GLU 0.002419 0.43301 19.4444
22 5A8Y VBM 0.0000002892 0.6023 45.8716
23 1GJC 130 0.0000000003049 0.70002 46.2451
24 1OSS BEN 0.00000000007286 0.55226 47.0852
25 1SQA UI1 0.0000000003608 0.70731 47.3469
26 1RTF BEN 0.000000000004652 0.56268 48.0159
27 3N7O N7O 0.0000002049 0.56457 48.6726
28 2AIQ BEN 0.00000004601 0.48433 48.9177
29 1IAU ACE ILE GLU PRO ASJ 0.00000002073 0.54854 49.3392
30 1FIW PBZ 0.0000000001681 0.57406 49.4163
31 1PQ7 ARG 0.00000000001804 0.64631 49.5536
32 4NFE BEN 0.00000001726 0.48097 49.789
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