-->
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 26 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
70% Homology Family (54)
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 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 - SCR C12 H22 O35 S8 C([C@@H]1[....
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 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 TYR GLU PRO ILE PRO GLU GLU ALA PHE; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 1 1
2 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.716535 0.888889
3 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.673611 0.9375
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.621622 0.794872
5 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.619355 0.953846
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 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.585938 0.857143
10 TRP ASP ILE PRO PHE 0.585938 0.857143
11 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.569536 0.911765
12 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.567742 0.859375
13 LEU PRO SER PHE GLU THR ALA LEU 0.563758 0.823529
14 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.559006 0.775
15 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.540881 0.882353
16 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.539877 0.938462
17 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.538462 0.826667
18 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.536585 0.873239
19 LEU PRO PHE GLU ARG ALA THR ILE MET 0.523529 0.74026
20 GLN MET PRO THR GLU ASP GLU TYR 0.522293 0.869565
21 TRP GLU TYR ILE PRO ASN VAL 0.521212 0.911765
22 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.518072 0.984375
23 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.518072 0.940298
24 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.515528 0.873239
25 ASP ILE ALA TYR TYR THR SER GLU PRO 0.513333 0.925373
26 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.512346 0.895522
27 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.512048 0.895522
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 THR ASN GLU PHE TYR PHE 0.496183 0.646154
34 ASP PHE GLU GLU ILE 0.496124 0.634921
35 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.494444 0.867647
36 ASP ILE ASN TYR TYR THR SER GLU PRO 0.493671 0.911765
37 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.493333 0.808824
38 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.49162 0.824324
39 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.490566 0.863636
40 ACE TYR PRO ILE GLN GLU THR 0.490196 0.892308
41 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.490196 0.69697
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 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.47929 0.767123
45 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.477707 0.835616
46 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.477528 0.824324
47 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.477012 0.794872
48 LEU PHE GLY TYR PRO VAL TYR VAL 0.474684 0.907692
49 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.472727 0.909091
50 THR PRO TYR ASP ILE ASN GLN MET LEU 0.470238 0.84507
51 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.469799 0.833333
52 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.469799 0.920635
53 ALA PHE ARG ILE PRO LEU THR ARG 0.469512 0.780822
54 SER PRO ILE VAL PRO SER PHE ASP MET 0.469512 0.805556
55 PRO GLN PTR GLU GLU ILE PRO ILE 0.469136 0.830986
56 LYS THR PHE PRO PRO THR GLU PRO LYS 0.469136 0.863636
57 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.466667 0.90625
58 PRO GLN PTR GLU PTR ILE PRO ALA 0.466258 0.859155
59 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.465909 0.835616
60 ILE MET ASP GLN VAL PRO PHE SER VAL 0.464286 0.777778
61 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.463855 0.911765
62 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.462963 0.892308
63 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.462428 0.808219
64 TYR TYR SER ILE ILE PRO HIS SER ILE 0.460123 0.885714
65 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.460123 0.885714
66 TYR PRO PHE PHE NH2 0.459854 0.857143
67 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.459119 0.895522
68 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.458824 0.926471
69 LEU PRO PHE GLU LYS SER THR VAL MET 0.458824 0.791667
70 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.458824 0.857143
71 GLU ASN GLN LYS GLU TYR PHE PHE 0.458333 0.712121
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 ACE GLN PM3 GLU GLU ILE PRO 0.456954 0.797101
77 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.456647 0.84507
78 ILE GLY PRO GLY ARG ALA PHE TYR VAL 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 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.454023 0.810811
82 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.453488 0.911765
83 LEU PRO PHE ASP LYS THR THR ILE MET 0.452941 0.816901
84 PHE ASN PHE PRO GLN ILE THR 0.452229 0.893939
85 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.451807 0.785714
86 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.451219 0.816901
87 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.450382 0.809524
88 VAL PRO LEU ARG PRO MET THR TYR 0.449704 0.766234
89 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.449102 0.756757
90 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.449102 0.792208
91 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.448864 0.867647
92 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.448718 0.716418
93 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.448718 0.826087
94 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.446927 0.847222
95 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.445783 0.763889
96 SER SER TYR ARG ARG PRO VAL GLY ILE 0.443787 0.810811
97 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.443662 0.6875
98 LEU PRO PHE ASP LYS SER THR ILE MET 0.443182 0.805556
99 GLY SER ASP PRO PHE LYS 0.442953 0.791045
100 GLY PHE GLU PRO 0.441176 0.765625
101 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.440678 0.837838
102 LEU PRO PHE ASP ARG THR THR ILE MET 0.44 0.753247
103 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.439759 0.895522
104 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.439759 0.895522
105 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.438272 0.855072
106 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.435583 0.855072
107 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.435028 0.940298
108 ASN ASP TRP LEU LEU PRO SER TYR 0.435028 0.873239
109 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.434783 0.681159
110 GLN ASN TYR PRO ILE VAL GLN 0.433962 0.893939
111 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.433735 0.909091
112 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.432258 0.818182
113 SER ASP ILE LEU PHE PRO ALA ASP SER 0.43125 0.823529
114 THR ASN GLU PHE TYR ALA 0.430556 0.681818
115 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.429487 0.953125
116 LEU ASN PHE PRO ILE SER PRO 0.428571 0.84058
117 DHI PRO PHE HIS LEU LEU VAL TYR 0.428571 0.880597
118 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.428571 0.884058
119 PHE PRO THR LYS ASP VAL ALA LEU 0.428571 0.850746
120 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.425532 0.779221
121 GLU PHE SER PRO 0.42446 0.772727
122 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.423313 0.830769
123 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.423077 0.847222
124 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.422619 0.938462
125 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.422619 0.788732
126 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.42236 0.867647
127 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.421965 0.810811
128 TYR PRO LYS ARG ILE ALA 0.420732 0.828571
129 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.420118 0.774648
130 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.41954 0.794118
131 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.419162 0.77027
132 SER ASP TYR GLN ARG LEU 0.418919 0.647887
133 ALA THR ALA ALA ALA THR GLU ALA TYR 0.41844 0.661538
134 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.417722 0.820895
135 THR PRO PRO SER PRO PHE 0.416667 0.833333
136 PHE ASN ARG PRO VAL 0.416667 0.712329
137 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.416244 0.837838
138 ASP ALA GLU PHE ARG HIS ASP SER 0.416149 0.638889
139 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.41573 0.821918
140 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.415663 0.880597
141 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.415584 0.705882
142 TYR TYR SER ILE ALA PRO HIS SER ILE 0.415205 0.859155
143 HIS SER ILE THR TYR LEU LEU PRO VAL 0.414773 0.859155
144 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.414201 0.880597
145 ARG PRO MET THR TYR LYS GLY ALA LEU 0.413978 0.75641
146 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.412791 0.833333
147 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.412371 0.797297
148 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.411429 0.653333
149 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.411111 0.782609
150 ARG PRO MET THR PHE LYS GLY ALA LEU 0.408602 0.717949
151 ARG TYR PRO LEU THR PHE GLY TRP 0.408377 0.813333
152 VAL MET ALA PRO ARG THR LEU PHE LEU 0.40678 0.705128
153 PHE TYR ARG ALA LEU MET 0.40625 0.613333
154 THR ASN GLU TYR TYR VAL 0.405797 0.666667
155 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.405714 0.84507
156 ACE ILE GLU PRO ASJ 0.405594 0.8
157 VAL TYR PRO IAS HIS ALA 0.404908 0.867647
158 VAL ASN ASP ILE PHE GLU ALA ILE 0.403846 0.621212
159 THR TYR LYS PHE PHE GLU GLN 0.402685 0.727273
160 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.402685 0.727273
161 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.402439 0.720588
162 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.402235 0.871429
163 LEU ALA ILE TYR SER 0.401408 0.626866
164 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.401274 0.876923
165 PRO ALA PRO PHE ALA SER ALA 0.401274 0.779412
166 ASP ILE ASN TYS TYS THR SER GLU PRO 0.401198 0.746988
167 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.401099 0.733333
168 ALA CYS SEP PRO GLN PHE GLY 0.4 0.68
169 ACE PRO ALA PRO TYR 0.4 0.846154
170 PRO SER TYR SEP PRO THR SEP PRO SER 0.4 0.77027
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 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: 152
This union binding pocket(no: 1) in the query (biounit: 1eb1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6FA4 D1W None
2 5DRB 5FJ 0.77821
3 4WUP 3UF 1.55642
4 1Y7P RIP 1.79372
5 2YGN PCF 1.92308
6 4FFG LBS 1.94553
7 1OFZ FUC 1.94553
8 4XGX ADP 1.94553
9 2JEN GLC GLC BGC XYS BGC XYS 2.33463
10 2VN9 GVD 2.33463
11 2AG4 LP3 2.43902
12 2AG4 OLA 2.43902
13 1SU2 ATP 2.51572
14 3RWP ABQ 2.72374
15 2XMY CDK 2.72374
16 5MU6 KFK 2.72374
17 5MU6 MYA 2.72374
18 5HCY 60D 2.72374
19 2BPM 529 2.72374
20 5HCF BGC 2.72374
21 1R37 NAD 2.72374
22 2YNE NHW 3.11284
23 2YNE YNE 3.11284
24 3EKK GS2 3.11284
25 4ITH RCM 3.11284
26 5UR1 YY9 3.11284
27 3BZ3 YAM 3.11284
28 1EE4 PRO ALA ALA LYS ARG VAL LYS LEU ASP 3.11284
29 2PYW ADP 3.11284
30 5VC5 96M 3.11284
31 1QIN GIP 3.27869
32 2E27 AB0 3.36134
33 2YAK OSV 3.50195
34 4U03 TLL 3.50195
35 4U03 GTP 3.50195
36 3ETG GLU 3.50195
37 3ETG NDP 3.50195
38 1RJW ETF 3.50195
39 5ZFJ 9BF 3.52423
40 6CAY ERG 3.5503
41 5OCG 9R5 3.7037
42 4X5S AZM 3.87931
43 5XWC 8GL 3.89105
44 5XWC 2IT 3.89105
45 5XWC NAP 3.89105
46 3OZ2 OZ2 3.89105
47 1I7E IBS 3.89105
48 4I4S LAT 4.10959
49 2GQR ADP 4.21941
50 3G5N PB2 4.28016
51 5Y6Q MCN 4.28016
52 2JLD AG1 4.28016
53 4CYI ATP 4.28016
54 4COQ SAN 4.45344
55 5I0U DCY 4.5
56 5IH9 6BF 4.66926
57 4RFM 3P6 4.66926
58 4OTH DRN 4.66926
59 5JKG 6LF 4.66926
60 5VKM GAL SIA 4.66926
61 4CQE CQE 5.05837
62 1EWF PC1 5.05837
63 4NS0 PIO 5.26316
64 2PVN P63 5.44747
65 5DEY 59T 5.44747
66 4PLT OXM 5.44747
67 4PLT NAI 5.44747
68 3WG3 A2G GAL NAG FUC 5.61798
69 4NJH 2K8 5.65217
70 4NJH SAM 5.65217
71 4PSB GA3 5.80645
72 6A1G 9OL 5.83658
73 2GOO NDG 6.14035
74 2HKA C3S 6.15385
75 4D52 GXL 6.22568
76 4XV1 904 6.22568
77 4D52 GIV 6.22568
78 3SAO NKN 6.25
79 4WW7 AMP 6.41711
80 4KBA 1QM 6.61479
81 5W4W 9WG 6.61479
82 3UDZ ADP 6.61479
83 3I7V ATP 6.71642
84 4E1Z 0MX 7.00389
85 5M90 JIF 7.00389
86 3ORK AGS 7.00389
87 4JR7 GNP 7.00389
88 3QX9 ATP 7.24638
89 5U55 S0H 7.36842
90 2TPS TPS 7.48899
91 6BU0 IHP 7.63359
92 5ISY NAD 7.7821
93 5U98 1KX 8.17121
94 5LYH 7B8 8.29016
95 4Y24 TD2 8.44156
96 5BVE 4VG 8.56031
97 3EPO MP5 8.56031
98 1ZZ7 S0H 8.58586
99 2VO4 4NM 8.6758
100 2C9O ADP 9.33852
101 5FU3 BGC BGC BGC 9.43396
102 3VRY B43 9.72763
103 4UXL 5P8 9.72763
104 4IPH 1FJ 9.7561
105 3ITA AIC 10.1167
106 5YF9 NIO 10.1167
107 1I82 BGC BGC 10.582
108 5XQW 8EU 10.9005
109 2WSA MYA 11.1111
110 2WSA 646 11.1111
111 6G9I CXX 11.284
112 2QL9 CIT 12.3711
113 1D6H COA 12.4514
114 1TT8 PHB 12.8049
115 5GUD 2IT 12.8405
116 5GUD NDP 12.8405
117 3PG7 PTY 13.2812
118 5NKB 8ZT 14.0078
119 3ZXE PGZ 15.0376
120 5ZTN CUR 15.5642
121 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 15.7895
122 6D61 4AA 16.9231
123 5APG EEM 18.3784
124 4UWJ 7L5 18.5185
125 4UWJ MYA 18.5185
126 4GJ3 0XP 18.5185
127 5F3I 5UJ 18.5185
128 3LXN MI1 18.5185
129 5UIU 8CG 18.5185
130 4M1U A2G MBG 18.5714
131 5LXT ACP 18.8811
132 1D1T NAD 22.179
133 3C0G 3AM 22.2222
134 5UPK ANP 22.2222
135 4G7A AZM 22.2222
136 3GM5 CIT 22.2222
137 2XN3 ID8 25
138 2XN5 FUN 25.7143
139 5EQY 5RA 25.9259
140 2BOS GLA GAL 29.6296
141 5YZC NAG 33.3333
142 4S28 SAH 33.3333
143 4S28 AIR 33.3333
144 5W0N UPU 33.3333
145 2YAB AMP 37.037
146 1VJY 460 37.037
147 5N87 N66 40.7407
148 5I8T LAC 40.7407
149 3HMO STU 40.7407
150 5EH0 5NW 40.7407
151 1OUK 084 48.1481
152 1OBD ATP 48.1481
Pocket No.: 2; Query (leader) PDB : 1EB1; Ligand: ZAL PRO MMO; Similar sites found with APoc: 84
This union binding pocket(no: 2) in the query (biounit: 1eb1.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5W75 SUC 1.94553
2 1V7Z CRN 1.94553
3 3P8N L4T 2.15054
4 4WOE 3S5 2.33463
5 3R4Z GLA 2.33463
6 4GR5 APC 2.33463
7 3OII SAH 2.37154
8 3MMG GLU THR VAL ARG PHE GLN SER ASP 2.48963
9 5GVR LMR 2.5641
10 2IMG MLT 2.64901
11 5FPE 3TR 2.72374
12 2CXG GLC GLC 2.72374
13 2XCF BBQ 3.0303
14 2GJP MAL 3.11284
15 3AB4 THR 3.11284
16 4LYA ATP 3.11284
17 3AB4 LYS 3.11284
18 3WW2 SF9 3.125
19 3AIA SAM 3.31754
20 1RJW ETF 3.50195
21 4YLU R30 3.50195
22 5TCI MLI 3.50195
23 2XYA 7L4 3.84615
24 4IF4 BEF 3.84615
25 2W5P CL8 4.02685
26 3G5N PB2 4.28016
27 3NZ1 3NY 4.28016
28 3ESS 18N 4.34783
29 2AWN ADP 4.66926
30 4GN8 ASO 5.05837
31 3GVL SLB SIA 5.44747
32 3NOJ PYR 5.46218
33 2YY8 MTA 5.47264
34 2YY8 SAM 5.47264
35 3P7G MAN 5.47945
36 6F5W KG1 5.83658
37 1TL2 NDG 5.9322
38 2FKA BEF 6.20155
39 3G6N MET ALA SER 6.28272
40 3CM2 X23 6.92308
41 1J71 THR ILE THR SER 7.00389
42 2CJU PHX 7.07965
43 1MFA GLA MMA ABE 7.08661
44 3KDM TES 7.11111
45 3VSV XYP 7.393
46 3KEE 30B 7.7821
47 1HPG BOC ALA ALA PRO GLU 8.02139
48 5NGZ 2BG 8.12183
49 1GPM CIT 8.17121
50 4YOI 4F4 8.56031
51 1B09 PC 8.73786
52 4SGA ACE PRO ALA PRO PHE 8.83978
53 2Z48 NGA 8.94942
54 2Z49 AMG 8.94942
55 6BQK Z1E 9.13242
56 2OUA AES 9.57447
57 3SUD SUE 9.85222
58 3WOL VAL TYR 10.1167
59 1LDN FBP 10.5058
60 1Z42 FMN 11.1111
61 1EWK GLU 11.6732
62 1GXU 2HP 14.2857
63 1MJT ITU 17.5097
64 2F6U CIT 18.3761
65 5JXF ARG ASP 22.2222
66 5JWI ARG GLU 25.9259
67 3BBH SFG 25.9259
68 1GZF NIR 29.6296
69 6EK3 OUL 33.3333
70 5E58 CPZ 33.3333
71 1RDL MMA 34.5133
72 4CNG SAH 37.037
73 5A8Y VBM 45.8716
74 1GJC 130 46.2451
75 1OSS BEN 47.0852
76 1SQA UI1 47.3469
77 1RTF BEN 48.0159
78 6B74 BEN 48.1481
79 3N7O N7O 48.6726
80 2AIQ BEN 48.9177
81 1IAU ACE ILE GLU PRO ASJ 49.3392
82 1FIW PBZ 49.4163
83 1PQ7 ARG 49.5536
84 4NFE BEN 49.789
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