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(N...
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 (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 TYR GLU PRO ILE PRO GLU GLU ALA PHE; Similar ligands found: 184
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 0.708661 0.887097
3 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.697183 0.936508
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.639456 0.813333
5 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.623377 0.953125
6 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.606452 0.911765
7 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.601266 0.880597
8 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.598425 0.83871
9 TRP ASP ILE PRO PHE 0.598425 0.83871
10 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.596026 0.857143
11 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.593548 0.893939
12 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.587838 0.878788
13 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.583851 0.792208
14 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.582278 0.792208
15 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.577181 0.967742
16 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.564103 0.867647
17 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.563291 0.9375
18 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.559006 0.939394
19 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.547619 0.824324
20 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.542683 0.871429
21 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.541401 0.907692
22 ASP ARG VAL TYR ILE HIS PRO PHE 0.538012 0.835616
23 TRP GLU TYR ILE PRO ASN VAL 0.537037 0.897059
24 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.53012 0.96875
25 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.526012 0.878788
26 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.525 0.880597
27 LEU PRO PHE GLU ARG ALA THR ILE MET 0.523529 0.727273
28 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.516129 0.848485
29 GLN MET PRO THR GLU ASP GLU TYR 0.515924 0.855072
30 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.512346 0.859155
31 ASP GLU LEU GLU ILE LYS ALA TYR 0.510204 0.761905
32 THR ASN GLU PHE TYR PHE 0.507692 0.640625
33 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.50641 0.923077
34 ASP PHE GLU GLU ILE 0.503876 0.629032
35 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.50289 0.810811
36 SER SER PHE TYR PRO SEP ALA GLU GLY 0.5 0.816901
37 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.49697 0.753425
38 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.496689 0.681818
39 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.496644 0.794118
40 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.493671 0.802817
41 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.491525 0.810811
42 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.490909 0.921875
43 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.490566 0.821918
44 LEU PRO PHE GLU ARG ALA THR VAL MET 0.488372 0.714286
45 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.485714 0.861111
46 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.485207 0.808219
47 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.485207 0.911765
48 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.48503 0.910448
49 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.484663 0.897059
50 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.484472 0.884058
51 TYR TYR SER ILE ILE PRO HIS SER ILE 0.484472 0.884058
52 GLU ASN GLN LYS GLU TYR PHE PHE 0.482269 0.71875
53 ASP ALA ASP GLU TYR LEU 0.481752 0.68254
54 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.481013 0.772727
55 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.47929 0.794521
56 PHE SER ALA PTR PRO SER GLU GLU ASP 0.478788 0.794521
57 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.476744 0.782051
58 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.47619 0.842857
59 LYS THR PHE PRO PRO THR GLU PRO LYS 0.475309 0.875
60 TYR PRO PHE PHE NH2 0.474453 0.854839
61 ASP PHE GLU ASP TYR GLU PHE ASP 0.474453 0.693548
62 PHE ASN PHE PRO GLN ILE THR 0.474026 0.878788
63 GLU ALA ASP PRO THR GLY HIS SER TYR 0.473988 0.855072
64 VAL TYR ILE HIS PRO PHE 0.472393 0.878788
65 LEU PHE GLY TYR PRO VAL TYR VAL 0.471698 0.90625
66 ACE GLN PM3 GLU GLU ILE PRO 0.469799 0.782609
67 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.469512 0.743243
68 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.468208 0.824324
69 ACE TYR PRO ILE GLN GLU THR 0.467949 0.876923
70 GLY SER ASP PRO PHE LYS 0.465753 0.787879
71 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.465116 0.865672
72 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.463277 0.833333
73 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.462963 0.890625
74 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.462857 0.821918
75 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.462025 0.893939
76 MET TYR TRP TYR PRO TYR 0.462025 0.838235
77 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.460606 0.90625
78 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.460606 0.90625
79 DHI PRO PHE HIS LEU LEU VAL TYR 0.45977 0.878788
80 ALA PRO ALA TRP LEU PHE GLU ALA 0.458333 0.833333
81 SER SER TYR ARG ARG PRO VAL GLY ILE 0.458333 0.797297
82 ILE THR ASP GLN VAL PRO PHE SER VAL 0.457831 0.823529
83 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.457831 0.779221
84 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.457627 0.869565
85 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.456954 0.904762
86 ILE MET ASP GLN VAL PRO PHE SER VAL 0.455621 0.763889
87 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.455056 0.760563
88 THR PRO TYR ASP ILE ASN GLN MET LEU 0.453488 0.830986
89 TYR PRO LYS ARG ILE ALA 0.45283 0.814286
90 GLY PHE GLU PRO 0.451852 0.774194
91 PRO GLN PTR GLU GLU ILE PRO ILE 0.451807 0.828571
92 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.451613 0.712121
93 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.451219 0.75
94 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.450617 0.823529
95 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.450617 0.84058
96 SER ASP ILE LEU PHE PRO ALA ASP SER 0.449367 0.820895
97 PRO GLN PTR GLU PTR ILE PRO ALA 0.449102 0.857143
98 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.448864 0.939394
99 ASN ASP TRP LEU LEU PRO SER TYR 0.448276 0.859155
100 LEU PRO PHE ASP LYS THR THR ILE MET 0.447059 0.826087
101 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.44697 0.790323
102 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.446429 0.785714
103 TYR PRO TYR 0.446154 0.854839
104 GLN ASN TYR PRO ILE VAL GLN 0.44586 0.878788
105 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.445122 0.893939
106 LEU PRO PHE GLU LYS SER THR VAL MET 0.444444 0.788732
107 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.442424 0.893939
108 PHE PRO THR LYS ASP VAL ALA LEU 0.441718 0.861538
109 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.440298 0.65625
110 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.43949 0.865672
111 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.43949 0.811594
112 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.439024 0.767123
113 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.438889 0.833333
114 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.438596 0.797297
115 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.438272 0.84058
116 TYR TYR SER ILE ALA PRO HIS SER ILE 0.43787 0.857143
117 LEU PRO PHE ASP LYS SER THR ILE MET 0.4375 0.802817
118 PHE ASN ARG PRO VAL 0.437086 0.69863
119 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.437086 0.848485
120 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.436047 0.791045
121 VAL PRO LEU ARG PRO MET THR TYR 0.435294 0.753247
122 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.434783 0.666667
123 LEU PRO PHE ASP ARG THR THR ILE MET 0.434286 0.74026
124 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.433862 0.824324
125 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.433735 0.774648
126 LEU ASN PHE PRO ILE SER PRO 0.432258 0.826087
127 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.432099 0.760563
128 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.431818 0.880597
129 HIS SER ILE THR TYR LEU LEU PRO VAL 0.431034 0.857143
130 GLU PHE SER PRO 0.430657 0.769231
131 ARG TYR PRO LEU THR PHE GLY TRP 0.430108 0.8
132 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.428571 0.783784
133 DPN PRO DAR ILE NH2 0.428571 0.7
134 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.427746 0.791045
135 THR ASN GLU PHE TYR ALA 0.427586 0.666667
136 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.427027 0.766234
137 LEU SER SER PRO VAL THR LYS SER PHE 0.423313 0.820895
138 ARG PRO MET THR TYR LYS GLY ALA LEU 0.423077 0.74359
139 ASP ALA GLU PHE ARG HIS ASP SER 0.421384 0.625
140 PHE LEU ALA TYR LYS 0.42069 0.730159
141 PHE TYR ARG ALA LEU MET 0.420382 0.6
142 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.418919 0.621212
143 SER ASP TYR GLN ARG LEU 0.417808 0.633803
144 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.417178 0.704225
145 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.416244 0.802632
146 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.416185 0.835616
147 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.416185 0.64
148 THR ASN GLU TYR TYR VAL 0.416058 0.661538
149 ACE ILE GLU PRO ASJ 0.415493 0.8125
150 ALA THR ALA ALA ALA THR GLU ALA TYR 0.415493 0.65625
151 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.415205 0.819444
152 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.414773 0.739726
153 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.413793 0.761194
154 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.413174 0.797297
155 PHE SER HIS PRO GLN ASN THR 0.413174 0.8
156 VAL ASN ASP ILE PHE GLU ALA ILE 0.412903 0.606061
157 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.412121 0.84127
158 ARG PRO MET THR PHE LYS GLY ALA LEU 0.412088 0.705128
159 VAL MET ALA PRO ARG THR LEU PHE LEU 0.411429 0.692308
160 HIS ALA TPO PRO PRO LYS LYS GLU ALA ASP 0.411111 0.739726
161 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.411043 0.727273
162 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.409357 0.9375
163 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.409091 0.830986
164 THR ASN GLU TYR LYS VAL 0.406897 0.692308
165 TYR GLN PHE 0.406015 0.634921
166 ACE VAL PHE PHE ALA GLU ASP NH2 0.405594 0.603175
167 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.405405 0.723077
168 THR TYR LYS PHE PHE GLU GLN 0.405405 0.723077
169 SER HIS PHE ASN GLU TYR GLU 0.404908 0.7
170 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.403727 0.676056
171 VAL TYR PRO IAS HIS ALA 0.403614 0.863636
172 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.403509 0.878788
173 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.403509 0.65
174 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.403315 0.808219
175 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.402516 0.641791
176 PHE GLU ALA ASN GLY ASN LEU ILE 0.402516 0.641791
177 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.402516 0.616438
178 GLU PRO GLN ALA PRO TRP MET GLU 0.402299 0.785714
179 SER ILE ILE ASN PHE GLU LYS LEU 0.401274 0.637681
180 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.4 0.691176
181 ALA CYS SEP PRO GLN PHE GLY 0.4 0.666667
182 TYR SEP PRO THR SEP PRO SER 0.4 0.767123
183 GLU ARG THR ILE PRO ILE THR ARG GLU 0.4 0.763889
184 DPN PRO DAR DTH NH2 0.4 0.704225
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: 50
This union binding pocket(no: 1) in the query (biounit: 1eb1.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FFG LBS 0.0005945 0.47278 1.94553
2 2JEN GLC GLC BGC XYS BGC XYS 0.003895 0.43086 2.33463
3 5DY5 5GR 0.04819 0.41166 2.63158
4 3QCQ 3Q0 0.002049 0.49631 2.72374
5 5HCY 60D 0.02052 0.41891 2.72374
6 5HCF BGC 0.01019 0.41578 2.72374
7 2YNE NHW 0.005152 0.47445 3.11284
8 2YNE YNE 0.005152 0.47445 3.11284
9 5BYZ 4WE 0.005564 0.43562 3.11284
10 1EE4 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.01927 0.40084 3.11284
11 3KRR DQX 0.02813 0.42427 3.50195
12 4X5S AZM 0.01286 0.40875 3.87931
13 4I4S LAT 0.005422 0.43199 4.10959
14 3G5N PB2 0.03413 0.42744 4.28016
15 4NM5 ADP 0.0112 0.41064 4.28016
16 4COQ SAN 0.01383 0.40626 4.45344
17 5IH9 6BF 0.0004373 0.49578 4.66926
18 4OTH DRN 0.003698 0.43193 4.66926
19 4CQE CQE 0.02713 0.408 5.05837
20 4NS0 PIO 0.0002441 0.50393 5.26316
21 3PE2 E1B 0.01202 0.43264 5.44747
22 4IJP 1EH 0.01589 0.40002 5.44747
23 3WG3 A2G GAL NAG FUC 0.004075 0.40763 5.61798
24 4XV1 904 0.02176 0.40861 6.22568
25 3SAO NKN 0.002757 0.42761 6.25
26 4WW7 AMP 0.01008 0.41116 6.41711
27 4XIZ LPP 0.009878 0.42575 6.47059
28 5W4W 9WG 0.02545 0.40169 6.61479
29 3I7V ATP 0.0131 0.40052 6.71642
30 1T26 NAI 0.02087 0.4194 7.00389
31 5ISY NAD 0.002949 0.42384 7.7821
32 4CLI 5P8 0.01592 0.42457 8.17121
33 2X4Z X4Z 0.008455 0.4303 8.94942
34 5FU3 BGC BGC BGC 0.008931 0.41626 9.43396
35 3ITA AIC 0.0118 0.4146 10.1167
36 4WNK 453 0.02378 0.40315 10.5058
37 2WSA MYA 0.04441 0.42255 11.1111
38 2WSA 646 0.04441 0.42255 11.1111
39 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.00002279 0.40262 15.7895
40 4UWJ MYA 0.0241 0.4291 18.5185
41 4UWJ 7L5 0.0241 0.4291 18.5185
42 5F3I 5UJ 0.03939 0.41188 18.5185
43 5UIU 8CG 0.02103 0.4058 18.5185
44 3MVH WFE 0.02538 0.40174 22.2222
45 2XN5 FUN 0.004302 0.42085 25.7143
46 2XG5 EC5 0.006852 0.43072 37.037
47 2XG5 EC2 0.006852 0.43072 37.037
48 1VJY 460 0.02587 0.40371 37.037
49 1OUK 084 0.03565 0.43393 48.1481
50 1OBD ATP 0.007021 0.40655 48.1481
Pocket No.: 2; Query (leader) PDB : 1EB1; Ligand: ZAL PRO MMO; Similar sites found: 43
This union binding pocket(no: 2) in the query (biounit: 1eb1.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P8N L4T 0.0002989 0.41562 2.15054
2 3R4Z GLA 0.04728 0.40281 2.33463
3 4GR5 APC 0.02379 0.40091 2.33463
4 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.00004047 0.46016 2.48963
5 2CXG GLC GLC 0.02636 0.41275 2.72374
6 2XCF BBQ 0.0002651 0.48482 3.0303
7 3AB4 LYS 0.03234 0.40491 3.11284
8 4Q3F TLA 0.0308 0.40877 3.4188
9 3ESS 18N 0.03387 0.40849 4.34783
10 2AWN ADP 0.04022 0.4039 4.66926
11 3NOJ PYR 0.01866 0.42801 5.46218
12 2YY8 MTA 0.007923 0.42804 5.47264
13 2YY8 SAM 0.003971 0.4234 5.47264
14 3P7G MAN 0.03765 0.407 5.47945
15 2FKA BEF 0.01658 0.4159 6.20155
16 3G6N MET ALA SER 0.03009 0.41058 6.28272
17 1J71 THR ILE THR SER 0.0389 0.40668 7.00389
18 2CJU PHX 0.008433 0.43599 7.07965
19 1MFA GLA MMA ABE 0.03421 0.41214 7.08661
20 3KEE 30B 0.0001518 0.41093 7.7821
21 1HPG BOC ALA ALA PRO GLU 0.00002285 0.5532 8.02139
22 1GPM CIT 0.0482 0.40125 8.17121
23 4SGA ACE PRO ALA PRO PHE 0.000003716 0.43632 8.83978
24 2Z48 NGA 0.0206 0.40862 8.94942
25 4NWK 2R8 0.0003823 0.46015 9.13242
26 2OUA AES 0.0000007612 0.66105 9.57447
27 3SUD SUE 0.0003548 0.40514 9.85222
28 3WOL VAL TYR 0.0003625 0.44641 10.1167
29 1GXU 2HP 0.01643 0.41332 14.2857
30 5JWI ARG GLU 0.001911 0.44526 25.9259
31 3BBH SFG 0.006689 0.42013 25.9259
32 5E58 CPZ 0.02533 0.41 33.3333
33 5A8Y VBM 0.0000005937 0.47941 45.8716
34 1GJC 130 0.00000000004006 0.70596 46.2451
35 1OSS BEN 0.00000000001668 0.5187 47.0852
36 1SQA UI1 0.0000000001493 0.6847 47.3469
37 1RTF BEN 0.0000000001026 0.48976 48.0159
38 3N7O N7O 0.000000006423 0.64135 48.6726
39 2AIQ BEN 0.00000007108 0.44134 48.9177
40 1IAU ACE ILE GLU PRO ASJ 0.0000001015 0.65078 49.3392
41 1FIW PBZ 0.000000001727 0.50218 49.4163
42 1PQ7 ARG 0.00000000003058 0.58302 49.5536
43 4NFE BEN 0.0000001494 0.42832 49.789
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