Receptor
PDB id Resolution Class Description Source Keywords
1wbg 2.2 Å EC: 3.4.21.5 ACTIVE SITE THROMBIN INHIBITORS HOMO SAPIENS BLOOD COAGULATION-INHIBITOR SERINE PROTEASE BLOOD COAGULATACUTE PHASE CALCIUM-BINDING DISEASE MUTATION GAMMA- CARBOXYGLUTAMIC ACID GLYCOPROTEIN KRINGLE POLYMORPHISMEK ZYMOGEN SULFATION HYDROLASE-HYDROLASE INHIBITOR COMPLE
Ref.: FRAGMENT-BASED LEAD DISCOVERY USING X-RAY CRYSTALLO J.MED.CHEM. V. 48 403 2005
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
1129.21 n/a S(=O)...
DMS B:1249;
B:1250;
B:1251;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
L03 B:1248;
Valid;
none;
ic50 = 1 mM
225.698 C9 H8 Cl N3 S CSc1[...
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 THROMBIN AND A C-TERMINAL HIRUDIN DERIVED EXO-SIT INHIBITOR HOMO SAPIENS BLOOD CLOTTING
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 2: OPTIMIZA 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 27 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 (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 PHE GLU GLU ILE PRO GLU GLU TYS LEU; Similar ligands found: 39
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 GLY GLU TYS LEU 0.727273 0.987342
3 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.716129 0.775
4 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.688742 0.962025
5 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.658385 0.85
6 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.527607 0.626506
7 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.51497 0.740741
8 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.5 0.7625
9 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.486486 0.831325
10 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.473118 0.629214
11 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.464481 0.753086
12 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.461988 0.719512
13 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.448276 0.703704
14 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.445026 0.715909
15 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.444444 0.662791
16 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.44 0.746835
17 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.438202 0.759494
18 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.435484 0.622222
19 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.433526 0.695122
20 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.430939 0.695122
21 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.429379 0.703704
22 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.429319 0.693182
23 LEU PHE GLY TYR PRO VAL TYR VAL 0.425287 0.759494
24 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.423729 0.756098
25 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.42246 0.710843
26 ASP LEU PRO PHE 0.419355 0.692308
27 PRO GLN PTR GLU GLU ILE PRO ILE 0.413408 0.8125
28 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.411111 0.759494
29 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.411111 0.759494
30 PRO GLN PTR GLU PTR ILE PRO ALA 0.411111 0.8375
31 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.411111 0.775
32 ALA THR PRO PHE GLN GLU 0.407186 0.6625
33 ALA PHE ARG ILE PRO LEU THR ARG 0.406593 0.666667
34 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.405882 0.658537
35 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.404255 0.75
36 LEU PRO SER PHE GLU THR ALA LEU 0.40113 0.695122
37 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.40107 0.710843
38 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.401042 0.768293
39 TRP ASP ILE PRO PHE 0.4 0.692308
Ligand no: 2; Ligand: L03; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 L03 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: L03; Similar ligands found: 464
No: Ligand Similarity coefficient
1 B1J 0.9755
2 0NX 0.9680
3 RA7 0.9488
4 92G 0.9478
5 6SD 0.9475
6 GVY 0.9470
7 7KE 0.9456
8 G14 0.9451
9 IWT 0.9449
10 A9B 0.9444
11 E3X 0.9440
12 D3G 0.9409
13 1XS 0.9389
14 MSR 0.9387
15 ZZA 0.9386
16 HX4 0.9374
17 0K7 0.9371
18 A5H 0.9363
19 CPZ 0.9360
20 795 0.9343
21 7VP 0.9335
22 5F8 0.9319
23 PUE 0.9315
24 P7V 0.9308
25 36Y 0.9294
26 S7S 0.9294
27 5H6 0.9291
28 6MW 0.9282
29 3VQ 0.9278
30 ODK 0.9274
31 2D2 0.9273
32 D2G 0.9271
33 FMQ 0.9270
34 8YH 0.9264
35 78Y 0.9261
36 36M 0.9250
37 2PK 0.9248
38 SNU 0.9247
39 S0D 0.9245
40 NK5 0.9242
41 4V2 0.9238
42 GB5 0.9231
43 4FF 0.9207
44 J1K 0.9204
45 492 0.9199
46 QIV 0.9195
47 2PV 0.9193
48 Y3L 0.9187
49 GT4 0.9186
50 J9N 0.9184
51 TZF 0.9179
52 BVS 0.9176
53 28A 0.9176
54 KLE 0.9172
55 TCR 0.9172
56 2QC 0.9171
57 6FB 0.9171
58 F4E 0.9171
59 JMG 0.9169
60 JCZ 0.9166
61 HNT 0.9165
62 4HB 0.9160
63 A5E 0.9158
64 6KT 0.9158
65 3ZB 0.9156
66 ALE 0.9154
67 PRL 0.9148
68 28B 0.9144
69 JA5 0.9143
70 JAH 0.9136
71 IPO 0.9129
72 VM1 0.9125
73 4I8 0.9124
74 L22 0.9120
75 FCD 0.9120
76 K7H 0.9117
77 8CC 0.9116
78 1A7 0.9109
79 C53 0.9105
80 TT4 0.9104
81 AJG 0.9101
82 4AU 0.9101
83 27K 0.9100
84 X48 0.9100
85 0LO 0.9098
86 BIK 0.9097
87 9R5 0.9097
88 R20 0.9094
89 RKV 0.9092
90 D8Q 0.9091
91 HDI 0.9091
92 TID 0.9089
93 J6W 0.9088
94 A7H 0.9087
95 DUR 0.9083
96 UNJ 0.9081
97 X0U 0.9076
98 HQJ 0.9075
99 X6W 0.9070
100 S60 0.9069
101 C1M 0.9064
102 L5V 0.9064
103 BZE 0.9063
104 N4E 0.9056
105 SWX 0.9055
106 3QV 0.9055
107 HC4 0.9054
108 KMY 0.9054
109 LTT 0.9051
110 7O4 0.9049
111 AJ1 0.9047
112 C82 0.9046
113 LL1 0.9044
114 3C5 0.9042
115 ENO 0.9041
116 M4N 0.9041
117 5LA 0.9038
118 HRD 0.9038
119 BNL 0.9038
120 5TY 0.9036
121 MPV 0.9035
122 15E 0.9034
123 CH9 0.9031
124 H4E 0.9029
125 L1T 0.9029
126 BPY 0.9027
127 7FU 0.9026
128 XCG 0.9026
129 7MW 0.9024
130 5F5 0.9023
131 0BP 0.9018
132 D1G 0.9017
133 YE6 0.9014
134 BP7 0.9011
135 P81 0.9011
136 HH6 0.9011
137 BZJ 0.9009
138 1Q1 0.9007
139 TMG 0.9005
140 I3E 0.9005
141 363 0.9004
142 HRM 0.9004
143 4BY 0.9003
144 4LW 0.9001
145 XDK 0.8999
146 5TZ 0.8999
147 80G 0.8997
148 KLS 0.8996
149 D9Z 0.8995
150 TYR 0.8995
151 PIM 0.8991
152 TJM 0.8987
153 LO1 0.8986
154 IDZ 0.8981
155 BGU 0.8979
156 5FL 0.8979
157 GO2 0.8978
158 2FX 0.8977
159 PPY 0.8975
160 KTJ 0.8975
161 IQ5 0.8973
162 VC3 0.8973
163 833 0.8972
164 N9J 0.8959
165 5VU 0.8956
166 0UL 0.8956
167 4G2 0.8955
168 272 0.8955
169 AN3 0.8954
170 MMJ 0.8953
171 4Z1 0.8951
172 A98 0.8951
173 EN1 0.8951
174 AMR 0.8948
175 9NB 0.8947
176 KWV 0.8946
177 94W 0.8945
178 YZM 0.8944
179 LEL 0.8942
180 FZM 0.8942
181 ERZ 0.8941
182 OQC 0.8940
183 PIY 0.8938
184 1FE 0.8938
185 F4K 0.8935
186 JBZ 0.8935
187 7MX 0.8935
188 5E5 0.8932
189 TYL 0.8931
190 A73 0.8929
191 HNK 0.8928
192 4BL 0.8925
193 1Z6 0.8924
194 6P3 0.8917
195 A29 0.8917
196 6TZ 0.8917
197 1V1 0.8915
198 3VS 0.8914
199 60L 0.8913
200 TRP 0.8912
201 FQX 0.8911
202 EWG 0.8910
203 PH3 0.8910
204 LFQ 0.8908
205 CXH 0.8908
206 6C8 0.8907
207 3R4 0.8906
208 2P3 0.8904
209 XI7 0.8903
210 MD6 0.8901
211 BVA 0.8900
212 DRG 0.8897
213 TIA 0.8896
214 K97 0.8896
215 20D 0.8894
216 344 0.8893
217 GZ2 0.8893
218 EQW 0.8893
219 4XF 0.8893
220 1ZC 0.8892
221 2JX 0.8891
222 90G 0.8885
223 VFJ 0.8884
224 6FG 0.8882
225 1L5 0.8882
226 N91 0.8879
227 A05 0.8874
228 4ZF 0.8872
229 8D6 0.8872
230 GB4 0.8872
231 0SY 0.8872
232 8V8 0.8868
233 ESX 0.8867
234 SJK 0.8865
235 3VX 0.8864
236 S0A 0.8863
237 NKI 0.8863
238 ZRK 0.8863
239 47V 0.8862
240 8NB 0.8860
241 FHC 0.8859
242 BZ2 0.8859
243 LR8 0.8858
244 RYV 0.8857
245 LZ5 0.8854
246 ZEA 0.8854
247 XIZ 0.8852
248 GVG 0.8850
249 FHV 0.8849
250 CK2 0.8848
251 L2K 0.8848
252 ESP 0.8848
253 S0E 0.8846
254 GOE 0.8845
255 KW8 0.8843
256 EQA 0.8842
257 M5H 0.8839
258 B21 0.8838
259 F18 0.8837
260 JG8 0.8837
261 PO6 0.8836
262 30G 0.8836
263 ITE 0.8834
264 HPP 0.8834
265 SX2 0.8833
266 5TO 0.8832
267 DFL 0.8832
268 V2Z 0.8831
269 9UL 0.8830
270 0JD 0.8830
271 GF4 0.8829
272 JGB 0.8828
273 1DR 0.8828
274 VFG 0.8827
275 L15 0.8826
276 NY4 0.8824
277 EE8 0.8823
278 C4E 0.8823
279 5TT 0.8822
280 HDH 0.8821
281 E7S 0.8819
282 9CA 0.8818
283 BIO 0.8818
284 3SU 0.8818
285 FF2 0.8818
286 SQ7 0.8815
287 PJW 0.8815
288 E1T 0.8814
289 DXK 0.8813
290 2J1 0.8811
291 RGK 0.8808
292 25F 0.8808
293 SZ5 0.8808
294 A6W 0.8808
295 FC2 0.8807
296 3F4 0.8806
297 D1Y 0.8805
298 61M 0.8803
299 15N 0.8800
300 6C5 0.8799
301 2WU 0.8799
302 OLU 0.8799
303 H4B 0.8799
304 2F6 0.8797
305 EZL 0.8794
306 6C4 0.8792
307 OTR 0.8791
308 BQ2 0.8789
309 TCA 0.8788
310 A6Z 0.8788
311 1IT 0.8788
312 ZSP 0.8788
313 M3H 0.8787
314 5O6 0.8785
315 4UM 0.8784
316 MQN 0.8783
317 P4L 0.8782
318 NCT 0.8781
319 RSV 0.8779
320 ANC 0.8779
321 2LW 0.8779
322 7G2 0.8778
323 OA1 0.8777
324 UN3 0.8776
325 U7E 0.8776
326 NFZ 0.8775
327 S98 0.8774
328 9FL 0.8773
329 2UD 0.8772
330 X11 0.8772
331 5OO 0.8770
332 F63 0.8769
333 ZEC 0.8768
334 PIQ 0.8767
335 WLH 0.8767
336 NDD 0.8766
337 428 0.8763
338 1EB 0.8762
339 50C 0.8762
340 6C9 0.8760
341 6QF 0.8759
342 P93 0.8758
343 N2I 0.8757
344 MR6 0.8756
345 1BW 0.8755
346 KJU 0.8755
347 NAG 0.8753
348 6H2 0.8750
349 U13 0.8749
350 HIS 0.8748
351 MS9 0.8747
352 JVD 0.8746
353 V1T 0.8746
354 MXD 0.8743
355 DHC 0.8743
356 2GQ 0.8742
357 0FR 0.8741
358 4GU 0.8740
359 I2E 0.8739
360 HBI 0.8739
361 9JT 0.8737
362 J9Q 0.8737
363 6L6 0.8736
364 549 0.8734
365 LLT 0.8733
366 M78 0.8733
367 YZ9 0.8732
368 NPX 0.8732
369 HCI 0.8732
370 4FC 0.8730
371 IS2 0.8729
372 M1Z 0.8729
373 HBO 0.8727
374 1AJ 0.8727
375 WV7 0.8727
376 CFA 0.8725
377 HJH 0.8724
378 9CE 0.8723
379 3L1 0.8723
380 ONR 0.8722
381 9ZE 0.8720
382 DDU 0.8718
383 P7Y 0.8717
384 CWJ 0.8717
385 SOJ 0.8716
386 LDC 0.8716
387 1FL 0.8710
388 97T 0.8708
389 VGS 0.8706
390 A63 0.8706
391 JF8 0.8704
392 4FE 0.8704
393 VFM 0.8700
394 QUS 0.8700
395 M83 0.8699
396 RQD 0.8697
397 1HR 0.8696
398 ICB 0.8693
399 AES 0.8691
400 2HC 0.8690
401 F40 0.8688
402 6FZ 0.8688
403 DAH 0.8686
404 4VY 0.8686
405 RYY 0.8686
406 PBN 0.8683
407 49P 0.8680
408 PHE 0.8678
409 TB8 0.8676
410 4P5 0.8676
411 1VK 0.8675
412 AZM 0.8674
413 4CN 0.8673
414 YE7 0.8673
415 JF5 0.8670
416 ZME 0.8670
417 NEU 0.8667
418 5B2 0.8665
419 27F 0.8664
420 II4 0.8661
421 P80 0.8661
422 BZQ 0.8659
423 BBY 0.8657
424 08C 0.8656
425 8XL 0.8652
426 0XR 0.8652
427 LUM 0.8645
428 3D8 0.8641
429 36E 0.8637
430 M45 0.8637
431 5GV 0.8629
432 1PS 0.8629
433 1UZ 0.8629
434 NPS 0.8626
435 4LV 0.8623
436 KDG 0.8622
437 MR5 0.8619
438 RZ0 0.8618
439 XOG 0.8616
440 245 0.8616
441 TR4 0.8614
442 0W1 0.8614
443 9FH 0.8610
444 KYN 0.8609
445 MJW 0.8603
446 KTW 0.8602
447 657 0.8596
448 IOP 0.8594
449 DPN 0.8581
450 JWS 0.8581
451 62D 0.8576
452 FUD 0.8576
453 5WK 0.8571
454 0DF 0.8567
455 JGY 0.8553
456 X0W 0.8551
457 FER 0.8547
458 ODO 0.8545
459 2UZ 0.8545
460 IOS 0.8530
461 3A9 0.8529
462 5RP 0.8524
463 DCZ 0.8522
464 BSA 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ANM; Ligand: CDO; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2anm.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1SQA UI1 47.3469
3 1FIW PBZ 49.4163
4 1PQ7 ARG 49.5536
APoc FAQ
Feedback