Receptor
PDB id Resolution Class Description Source Keywords
1EB1 1.8 Å EC: 3.4.21.5 COMPLEX STRUCTURE OF HUMAN THROMBIN WITH N-METHYL-ARGININE I SYNTHETIC CONSTRUCT SERINE PROTEINASE BLOOD COAGULATION CALCIUM-BINDING GLYCOKRINGLE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE METHYL GROUP OF N(ALPHA)(ME)ARG-CONTAINING PEPT DISTURBS THE ACTIVE-SITE GEOMETRY OF THROMBIN, IMPA EFFICIENT CLEAVAGE J.MOL.BIOL. V. 316 869 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE A:10;
Valid;
none;
submit data
1205.24 n/a O=C([...
ZAL PRO MMO B:1;
Valid;
none;
Ki = 37 pM
424.59 n/a O=C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EB1 1.8 Å EC: 3.4.21.5 COMPLEX STRUCTURE OF HUMAN THROMBIN WITH N-METHYL-ARGININE I SYNTHETIC CONSTRUCT SERINE PROTEINASE BLOOD COAGULATION CALCIUM-BINDING GLYCOKRINGLE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE METHYL GROUP OF N(ALPHA)(ME)ARG-CONTAINING PEPT DISTURBS THE ACTIVE-SITE GEOMETRY OF THROMBIN, IMPA EFFICIENT CLEAVAGE J.MOL.BIOL. V. 316 869 2002
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 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
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 TYR GLU PRO ILE PRO GLU GLU ALA PHE; Similar ligands found: 182
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 1 1
2 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.673611 0.9375
3 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.621622 0.794872
4 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.619355 0.953846
5 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.61194 0.888889
6 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.611465 0.895522
7 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.591837 0.893939
8 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.585987 0.913043
9 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.569536 0.911765
10 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.569536 0.925373
11 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.567742 0.859375
12 LEU PRO SER PHE GLU THR ALA LEU 0.563758 0.823529
13 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.559006 0.775
14 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.540881 0.882353
15 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.539877 0.938462
16 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.538462 0.826667
17 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.536585 0.873239
18 LEU PRO PHE GLU ARG ALA THR ILE MET 0.523529 0.74026
19 GLN MET PRO THR GLU ASP GLU TYR 0.522293 0.869565
20 TRP GLU TYR ILE PRO ASN VAL 0.521212 0.911765
21 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.518072 0.940298
22 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.518072 0.984375
23 ALA THR PRO PHE GLN GLU 0.517241 0.84375
24 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.515528 0.873239
25 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.512346 0.895522
26 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.512048 0.895522
27 TRP ASP ILE PRO PHE 0.507463 0.857143
28 ASP GLU LEU GLU ILE LYS ALA TYR 0.503356 0.753846
29 LEU PRO PHE GLU ARG ALA THR VAL MET 0.502924 0.727273
30 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.5 0.7625
31 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.49697 0.895522
32 ASP PHE GLU ASP TYR GLU PHE ASP 0.496296 0.692308
33 ASP PHE GLU GLU ILE 0.496124 0.634921
34 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.494444 0.867647
35 ASP ILE ASN TYR TYR THR SER GLU PRO 0.493671 0.911765
36 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.493333 0.808824
37 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.49162 0.824324
38 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.490566 0.863636
39 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.490196 0.69697
40 ACE TYR PRO ILE GLN GLU THR 0.490196 0.892308
41 ASP PHE ALA ASN THR PHE LEU PRO 0.490196 0.880597
42 ASP ALA ASP GLU TYR LEU 0.489051 0.6875
43 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.482955 0.863014
44 ASP ILE ALA TYR TYR THR SER GLU PRO 0.480519 0.925373
45 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.47973 0.661765
46 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.47929 0.767123
47 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.477707 0.835616
48 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.477012 0.794872
49 LEU PHE GLY TYR PRO VAL TYR VAL 0.474684 0.907692
50 GLU PRO VAL GLU THR THR ASP TYR 0.474026 0.878788
51 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.472727 0.909091
52 THR PRO TYR ASP ILE ASN GLN MET LEU 0.470238 0.84507
53 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.469799 0.920635
54 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.469799 0.833333
55 SER PRO ILE VAL PRO SER PHE ASP MET 0.469512 0.805556
56 ALA PHE ARG ILE PRO LEU THR ARG 0.469512 0.780822
57 PRO GLN PTR GLU GLU ILE PRO ILE 0.469136 0.830986
58 LYS THR PHE PRO PRO THR GLU PRO LYS 0.469136 0.863636
59 GLN ILE MET TYR ASN TYR PRO ALA MET 0.467066 0.898551
60 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.466667 0.90625
61 PRO GLN PTR GLU PTR ILE PRO ALA 0.466258 0.859155
62 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.465909 0.835616
63 ILE MET ASP GLN VAL PRO PHE SER VAL 0.464286 0.777778
64 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.463855 0.911765
65 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.462963 0.892308
66 TYR TYR SER ILE ILE PRO HIS SER ILE 0.460123 0.885714
67 TYR PRO PHE PHE NH2 0.459854 0.857143
68 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.459119 0.895522
69 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.458824 0.926471
70 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.458824 0.857143
71 LEU PRO PHE GLU LYS SER THR VAL MET 0.458824 0.791667
72 ILE THR ASP GLN VAL PRO PHE SER VAL 0.457831 0.838235
73 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.457317 0.907692
74 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.457317 0.907692
75 GLU ALA ASP PRO THR GLY HIS SER TYR 0.457143 0.857143
76 SER SER PHE TYR PRO SEP ALA GLU GLY 0.45679 0.819444
77 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.456647 0.84507
78 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.456647 0.84507
79 ARG THR PHE SER PRO THR TYR GLY LEU 0.45614 0.824324
80 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.455556 0.828571
81 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.454545 0.816901
82 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.454023 0.810811
83 ASP LEU PRO PHE 0.453901 0.828125
84 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.453488 0.808219
85 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.453488 0.911765
86 LEU PRO PHE ASP LYS THR THR ILE MET 0.452941 0.816901
87 PHE ASN PHE PRO GLN ILE THR 0.452229 0.893939
88 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.451807 0.785714
89 MET TYR TRP TYR PRO TYR 0.450617 0.84058
90 ALA PRO ALA TRP LEU PHE GLU ALA 0.449704 0.835821
91 VAL PRO LEU ARG PRO MET THR TYR 0.449704 0.766234
92 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.449102 0.792208
93 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.449102 0.756757
94 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.448864 0.867647
95 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.448718 0.826087
96 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.446927 0.847222
97 ACE ASP PTR ALA GLU PRO MET ASP ALA NH2 0.446429 0.773333
98 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.445783 0.763889
99 SER SER TYR ARG ARG PRO VAL GLY ILE 0.443787 0.810811
100 LEU PRO PHE ASP LYS SER THR ILE MET 0.443182 0.805556
101 GLY PHE GLU PRO 0.441176 0.765625
102 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.440678 0.837838
103 LEU PRO PHE ASP ARG THR THR ILE MET 0.44 0.753247
104 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.439759 0.895522
105 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.439759 0.895522
106 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.438272 0.855072
107 GLU GLU ASN ASP PRO ASP TYR 0.4375 0.861538
108 THR ASN GLU PHE TYR PHE 0.437037 0.646154
109 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.43609 0.809524
110 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.435583 0.855072
111 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.435028 0.940298
112 ASN ASP TRP LEU LEU PRO SER TYR 0.435028 0.873239
113 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.434783 0.681159
114 GLN ASN TYR PRO ILE VAL GLN 0.433962 0.893939
115 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.433735 0.909091
116 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.433333 0.753425
117 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.432258 0.818182
118 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.432099 0.895522
119 THR ASN GLU PHE TYR ALA 0.430556 0.681818
120 ASP ALA ASP GLU GLU ASP PHE 0.42963 0.634921
121 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.429487 0.953125
122 LEU ASN PHE PRO ILE SER PRO 0.428571 0.84058
123 DHI PRO PHE HIS LEU LEU VAL TYR 0.428571 0.880597
124 ACE GLN PM3 GLU GLU ILE PRO 0.428571 0.797101
125 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.428571 0.884058
126 PHE PRO THR LYS ASP VAL ALA LEU 0.428571 0.850746
127 TYR PRO TYR 0.427481 0.857143
128 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.425532 0.779221
129 GLU PHE SER PRO 0.42446 0.772727
130 TYR ASP LEU SEP LEU PRO PHE PRO 0.424419 0.849315
131 GLY SER ASP PRO PHE LYS 0.423841 0.791045
132 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.423313 0.830769
133 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.423077 0.847222
134 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.422619 0.788732
135 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.422619 0.938462
136 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.42236 0.867647
137 TYR PRO LYS ARG ILE ALA 0.420732 0.828571
138 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.420118 0.885714
139 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.420118 0.774648
140 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.41954 0.794118
141 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.41875 0.716418
142 ALA THR ALA ALA ALA THR GLU ALA TYR 0.41844 0.661538
143 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.418182 0.764706
144 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.417722 0.820895
145 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.416667 0.782609
146 PHE ASN ARG PRO VAL 0.416667 0.712329
147 THR PRO PRO SER PRO PHE 0.416667 0.833333
148 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.416244 0.837838
149 ASP ALA GLU PHE ARG HIS ASP SER 0.416149 0.638889
150 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.41573 0.821918
151 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.415663 0.880597
152 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.415663 0.77027
153 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.415584 0.705882
154 TYR TYR SER ILE ALA PRO HIS SER ILE 0.415205 0.859155
155 HIS SER ILE THR TYR LEU LEU PRO VAL 0.414773 0.859155
156 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.414201 0.880597
157 ARG PRO MET THR TYR LYS GLY ALA LEU 0.413978 0.75641
158 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.412791 0.833333
159 GLU ASN GLN LYS GLU TYR PHE PHE 0.412162 0.712121
160 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.411429 0.653333
161 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.411111 0.782609
162 BOC HIS PRO PHE ALA LOV ILE HIS 0.40884 0.780822
163 ARG PRO MET THR PHE LYS GLY ALA LEU 0.408602 0.717949
164 ARG TYR PRO LEU THR PHE GLY TRP 0.408377 0.813333
165 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.407186 0.852941
166 VAL MET ALA PRO ARG THR LEU PHE LEU 0.40678 0.705128
167 PHE TYR ARG ALA LEU MET 0.40625 0.613333
168 ACE ILE GLU PRO ASJ 0.405594 0.8
169 VAL ASN ASP ILE PHE GLU ALA ILE 0.403846 0.621212
170 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.403226 0.774648
171 SER GLY ILE PHE LEU GLU THR SER 0.402685 0.632353
172 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.402439 0.720588
173 GLY ASP CYS PHE SER LYS PRO ARG 0.402299 0.716216
174 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.402235 0.871429
175 LEU ALA ILE TYR SER 0.401408 0.626866
176 PRO ALA PRO PHE ALA SER ALA 0.401274 0.779412
177 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.401274 0.876923
178 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.401099 0.733333
179 PRO SER TYR SEP PRO THR SEP PRO SER 0.4 0.77027
180 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.4 0.6875
181 ACE PRO ALA PRO TYR 0.4 0.846154
182 ALA CYS SEP PRO GLN PHE GLY 0.4 0.68
Ligand no: 2; Ligand: ZAL PRO MMO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZAL PRO MMO 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: ZAL PRO MMO; 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 : 1EB1; Ligand: ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1eb1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EB1; Ligand: ZAL PRO MMO; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 1eb1.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1GJC 130 46.2451
2 1OSS BEN 47.0852
3 1RTF BEN 48.0159
4 6B74 BEN 48.1481
5 2AIQ BEN 48.9177
6 1FIW PBZ 49.4163
7 1PQ7 ARG 49.5536
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