Receptor
PDB id Resolution Class Description Source Keywords
1sb1 1.9 Å EC: 3.4.21.5 NOVEL NON-COVALENT THROMBIN INHIBITORS INCORPORATING P1 4,5, TETRAHYDROBENZOTHIAZOLE ARGININE SIDE CHAIN MIMETICS HOMO SAPIENS THROMBIN INHIBITION HIRUGEN SERINE PROTEASE INHIBITOR BLCLOTTING HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL NON-COVALENT THROMBIN INHIBITORS INCORPORATIN 4,5,6,7-TETRAHYDROBENZOTHIAZOLE ARGININE SIDE CHAIN EUR.J.MED.CHEM. V. 39 257 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
165 H:1001;
 Valid;
 none;
 Ki = 128 nM
569.739 C28 H35 N5 O4 S2 c1ccc...
ASP PHE GLU GLU ILE PRO GLU GLU TYS I:55;
 Valid;
 none;
 submit data
1229.22 n/a S(=O)...
NA H:501;
H:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
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: 165; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 165 1 1
2 S49 0.408 0.822785
3 RA8 0.408 0.771084
Ligand no: 2; Ligand: ASP PHE GLU GLU ILE PRO GLU GLU TYS; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLU GLU TYS 1 1
2 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.737589 0.974684
3 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.732394 0.860759
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.688742 0.962025
5 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.655405 0.7625
6 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.621622 0.794872
7 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.558282 0.797619
8 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.535948 0.746835
9 PRO GLN PTR GLU GLU ILE PRO ILE 0.526316 0.822785
10 PRO GLN PTR GLU PTR ILE PRO ALA 0.522876 0.848101
11 ASP LEU PRO PHE 0.519084 0.679487
12 ALA THR PRO PHE GLN GLU 0.51773 0.670886
13 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.516779 0.701149
14 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.509554 0.705128
15 TRP ASP ILE PRO PHE 0.507692 0.701299
16 ALA PHE ARG ILE PRO LEU THR ARG 0.496815 0.655172
17 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.493902 0.719512
18 LEU PRO SER PHE GLU THR ALA LEU 0.493421 0.662651
19 ILE MET ASP GLN VAL PRO PHE SER VAL 0.490683 0.651163
20 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.486486 0.666667
21 TRP GLU TYR ILE PRO ASN VAL 0.484848 0.73494
22 ILE THR ASP GLN VAL PRO PHE SER VAL 0.484277 0.674699
23 PHE ASN PHE PRO GLN ILE THR 0.48 0.716049
24 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.477419 0.707317
25 ACE GLN PM3 GLU GLU ILE PRO 0.475862 0.769231
26 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.471338 0.743902
27 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.46875 0.654762
28 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.462025 0.7125
29 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.461538 0.804878
30 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.460123 0.703704
31 SER PRO ILE VAL PRO SER PHE ASP MET 0.459627 0.674419
32 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.455621 0.78481
33 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.455128 0.662651
34 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.45509 0.738095
35 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.449367 0.707317
36 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.448276 0.705128
37 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.448276 0.651163
38 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.44586 0.690476
39 LEU PRO PHE GLU ARG ALA THR ILE MET 0.445714 0.644444
40 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.445714 0.709302
41 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.444444 0.719512
42 LEU PRO PHE ASP LYS THR THR ILE MET 0.443114 0.682353
43 ASP ILE ASN TYS TYS THR SER GLU PRO 0.443038 0.915663
44 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.441176 0.75
45 TYR TYR SER ILE ILE PRO HIS SER ILE 0.440994 0.717647
46 DPN PRO DAR ILE NH2 0.440559 0.614458
47 LEU PRO PHE GLU LYS SER THR VAL MET 0.440476 0.662791
48 ALA PRO ALA TRP LEU PHE GLU ALA 0.439759 0.691358
49 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.439024 0.636364
50 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.43871 0.698795
51 LEU PRO PHE ASP ARG THR THR ILE MET 0.438596 0.655556
52 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.437158 0.698795
53 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.434211 0.626506
54 LEU PRO PHE ASP LYS SER THR ILE MET 0.433526 0.674419
55 GLU PHE SER PRO 0.432836 0.617284
56 ACE TYR PRO ILE GLN GLU THR 0.432258 0.7125
57 ASP PHE ALA ASN THR PHE LEU PRO 0.432258 0.707317
58 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.430233 0.756098
59 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.42953 0.6
60 LEU ASN PHE PRO ILE SER PRO 0.426667 0.678571
61 LEU PRO PHE GLU ARG ALA THR VAL MET 0.426136 0.633333
62 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.426035 0.651163
63 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.425926 0.73494
64 PHE LYS TPO GLU GLY PRO ASP SER ASP 0.42515 0.75
65 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.42515 0.729412
66 GLU VAL PTR GLU SER PRO 0.421053 0.759036
67 LEU SER SER PRO VAL THR LYS SER PHE 0.419753 0.650602
68 LYS PRO PHE PTR VAL ASN VAL NH2 0.418182 0.792683
69 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.418182 0.666667
70 THR PRO TYR ASP ILE ASN GLN MET LEU 0.417647 0.705882
71 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.416149 0.614458
72 LYS THR PHE PRO PRO THR GLU PRO LYS 0.414634 0.691358
73 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.413793 0.611111
74 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.413408 0.617977
75 ARG SEP PRO VAL PHE SER 0.412121 0.647727
76 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.412121 0.75
77 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.412121 0.78481
78 PHE SER ALA PTR PRO SER GLU GLU ASP 0.411392 0.746988
79 SER SER PHE TYR PRO SEP ALA GLU GLY 0.411043 0.790123
80 ASP ILE ASN TYR TYR THR SER GLU PRO 0.411043 0.73494
81 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.410405 0.643678
82 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.410405 0.73494
83 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.410112 0.692308
84 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.409639 0.717647
85 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.409091 0.759494
86 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.40884 0.724138
87 HIS PRO PHE 0.408759 0.625
88 PRO GLN PTR ILE PTR VAL PRO ALA 0.408537 0.8375
89 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.408537 0.7125
90 SER THR SEP PRO THR PHE ASN LYS 0.406977 0.714286
91 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.406977 0.746988
92 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.40678 0.704545
93 PHE SER HIS PRO GLN ASN THR 0.406061 0.658824
94 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.406061 0.728395
95 TYR PRO PHE PHE NH2 0.405797 0.679487
96 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.403226 0.712644
97 PTR VAL PRO MET LEU 0.402597 0.768293
98 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.401515 0.662338
99 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.401316 0.730769
100 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.401198 0.682353
101 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.401163 0.719512
102 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.40113 0.756098
103 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.4 0.604938
104 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.4 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: 165; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: ASP PHE GLU GLU ILE PRO GLU GLU TYS; 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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