Receptor
PDB id Resolution Class Description Source Keywords
1BHX 2.3 Å EC: 3.4.21.5 X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH INHIBITOR SDZ 229-357 HOMO SAPIENS SERINE PROTEASE
Ref.: RATIONAL DESIGN, SYNTHESIS, AND X-RAY STRUCTURE OF NONCOVALENT THROMBIN INHIBITORS. J.MED.CHEM. V. 41 3664 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP PHE GLU GLU ILE E:55;
Valid;
none;
submit data
648.646 n/a O=C([...
R56 F:1;
Valid;
none;
Ki = 0.145 uM
468.593 C19 H28 N6 O4 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BHX 2.3 Å EC: 3.4.21.5 X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH INHIBITOR SDZ 229-357 HOMO SAPIENS SERINE PROTEASE
Ref.: RATIONAL DESIGN, SYNTHESIS, AND X-RAY STRUCTURE OF NONCOVALENT THROMBIN INHIBITORS. J.MED.CHEM. V. 41 3664 1998
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1BHX Ki = 0.145 uM R56 C19 H28 N6 O4 S2 c1ccc(cc1)....
2 3PO1 Kd = 95 uM MKY C12 H14 N4 O3 S [H]/N=C(N)....
3 2PKS ic50 = 11 uM G44 C21 H20 N4 O [H]/N=C(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1BHX Ki = 0.145 uM R56 C19 H28 N6 O4 S2 c1ccc(cc1)....
2 3PO1 Kd = 95 uM MKY C12 H14 N4 O3 S [H]/N=C(N)....
3 2PKS ic50 = 11 uM G44 C21 H20 N4 O [H]/N=C(c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1BHX Ki = 0.145 uM R56 C19 H28 N6 O4 S2 c1ccc(cc1)....
2 3PO1 Kd = 95 uM MKY C12 H14 N4 O3 S [H]/N=C(N)....
3 2PKS ic50 = 11 uM G44 C21 H20 N4 O [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE; Similar ligands found: 112
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE 1 1
2 ASP PHE SER ILE 0.74359 0.787234
3 ASP PHE GLU ASP TYR GLU PHE ASP 0.619565 0.74
4 ACE 1PA GLU GLU ILE 0.607143 0.926829
5 VAL ASN ASP ILE PHE GLU ALA ILE 0.580952 0.866667
6 ASP ALA GLU PHE ARG HIS ASP 0.568627 0.77551
7 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.566038 0.764706
8 SER GLY ILE PHE LEU GLU THR SER 0.544554 0.795918
9 ASP TRP GLU ILE VAL 0.543689 0.795918
10 ASP PHE M3L THR ASP 0.54 0.661017
11 LEU GLU PHE GLN GLY 0.536842 0.844444
12 ALA GLU THR PHE 0.522727 0.840909
13 GLU ILE ILE ASN PHE GLU LYS LEU 0.522523 0.833333
14 ILE ASN PHE ASP PHE ASN THR ILE 0.520408 0.77551
15 SER ILE ILE ASN PHE GLU LYS LEU 0.517857 0.784314
16 ACE VAL PHE PHE ALA GLU ASP NH2 0.515464 0.860465
17 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.513761 0.78
18 ARG ABA GLN ILE PHE ALA ASN ILE 0.513514 0.888889
19 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.513043 0.816327
20 ASP ALA ASP GLU GLU ASP PHE 0.505376 0.904762
21 ACE PTR GLU GLU ILE ACE 0.505263 0.716981
22 ACE PHE ASP GLU MET GLU GLU CYS 0.505155 0.791667
23 THR ASN GLU PHE TYR ALA 0.5 0.72549
24 THR ASN GLU PHE ALA PHE 0.5 0.818182
25 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.5 0.734694
26 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.496124 0.634921
27 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.495935 0.754717
28 ASP ALA GLU PHE ARG HIS ASP SER 0.495726 0.637931
29 PHE GLU ALA ASN GLY ASN LEU ILE 0.495575 0.795918
30 ACE MET GLU GLU VAL PHE 0.489583 0.787234
31 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.488722 0.625
32 SER GLU ILE GLU PHE ALA ARG LEU 0.487179 0.740741
33 SER ILE ILE GLN PHE GLU HIS LEU 0.487179 0.701754
34 SER ILE ILE GLY PHE GLU LYS LEU 0.486957 0.8
35 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.486486 0.78
36 THR ASN GLU PHE TYR PHE 0.484211 0.714286
37 VAL GLN GLN GLU SER SER PHE VAL MET 0.481481 0.75
38 ASP ALA ASP GLU TYR LEU 0.480392 0.808511
39 PHE LEU GLU LYS 0.474227 0.844444
40 ALA GLU THR PHE TYR VAL ASP GLY 0.472222 0.72549
41 PHE VAL PHE LEU GLU ILE NH2 0.472222 0.883721
42 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.471545 0.672414
43 GLU GLN TYR LYS PHE TYR SER VAL 0.469027 0.678571
44 ASP GLU PTR GLU ASN VAL ASP 0.46729 0.678571
45 MET ASN GLU ASN ILE 0.465116 0.818182
46 SER SER ILE GLU PHE ALA ARG LEU 0.46281 0.727273
47 ASP GLU LEU GLU ILE LYS ALA TYR 0.461538 0.784314
48 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.460177 0.722222
49 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.452174 0.698113
50 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.449612 0.666667
51 THR ASN GLU TYR TYR VAL 0.447917 0.74
52 THR ASN GLU TYR LYS VAL 0.447619 0.730769
53 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.447154 0.690909
54 THR PHE LYS LYS THR ASN 0.446602 0.745098
55 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.446281 0.78
56 GLU ASN GLN LYS GLU TYR PHE PHE 0.444444 0.666667
57 CYS VAL PHE MET 0.443299 0.729167
58 CYS THR PHE LYS THR LYS THR ASN 0.439252 0.730769
59 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.439024 0.709091
60 ORT PHE 66N 0.438202 0.733333
61 ALA ILE PHE GLN SER SER MET THR LYS 0.438017 0.727273
62 ARG ABA PHE ILE PHE ALA ASN ILE 0.435897 0.754717
63 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.435484 0.816327
64 ASP ALA ASP GLU FTY LEU NH2 0.432432 0.716981
65 TYR GLN PHE 0.430108 0.723404
66 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.429752 0.660714
67 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.428571 0.770833
68 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.428571 0.703704
69 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.428571 0.684211
70 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.428571 0.65
71 KI2 PHE GLU GLU NH2 0.428571 0.692308
72 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.428571 0.696429
73 ACE ILE TYR GLU SER LEU 0.428571 0.745098
74 ALA THR PRO PHE GLN GLU 0.42735 0.666667
75 GLU ASN LEU TYR PHE GLN 0.427273 0.78
76 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.426357 0.666667
77 ARG ABA VAL ILE PHE ALA ASN ILE 0.425 0.769231
78 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.424242 0.629032
79 ASP ARG VAL TYR 0.42268 0.847826
80 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.420635 0.684211
81 PHE GLU ASP LEU ARG VAL SER SER PHE 0.420635 0.684211
82 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.420168 0.684211
83 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.418033 0.703704
84 GLU VAL ASN 1OL ALA GLU PHE 0.418033 0.847826
85 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.41791 0.714286
86 ACE ILE GLU SER THR GLU ILE 0.416667 0.75
87 GLU LEU ASP 1OL VAL GLU PHE 0.416667 0.886364
88 CYS ASP PTR ALA ASN PHE LYS 0.416667 0.804348
89 ILE ASP TRP PHE GLU GLY LYS GLU 0.416667 0.727273
90 ASP PHE THR CYS SER GLN ILE SER PRO 0.414634 0.8
91 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.412281 0.698113
92 GLU THR PHE TYR VAL ASP GLY 0.412281 0.672727
93 ACE ASN TRP GLU THR PHE 0.411765 0.660714
94 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.41129 0.660714
95 GLY ASP GLU VAL LYS VAL PHE ARG 0.41129 0.716981
96 SER LEU ARG PHE LEU TYR GLU GLY 0.409836 0.639344
97 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.409449 0.701754
98 ILE GLN GLN SER ILE GLU ARG ILE 0.409091 0.685185
99 GLU THR VAL ARG PHE GLN SER ASP 0.408 0.690909
100 GLU PHE SER PRO 0.407767 0.62069
101 ACE PTR GLU GLU ILE GLU 0.407767 0.703704
102 THR LYS ASN TYR LYS GLN PHE SER VAL 0.40678 0.666667
103 LEU PRO SER PHE GLU THR ALA LEU 0.40625 0.629032
104 ACE LEU PHE PHE GLK CF0 GLU 0.40625 0.765957
105 ILE ASP TRP PHE ASP GLY LYS GLU 0.406015 0.727273
106 TYR ASP GLN ILE LEU 0.40566 0.847826
107 LYS VAL ILE THR PHE ILE ASP LEU 0.403361 0.8
108 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.403226 0.661017
109 ALA TRP LEU PHE GLU ALA 0.401709 0.74
110 MET PHE SER ILE ASP ASN ILE LEU ALA 0.4 0.722222
111 ASP PHE ALA ASN THR PHE LEU PRO 0.4 0.609375
112 PHE ALA GLN 0.4 0.85
Ligand no: 2; Ligand: R56; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 R56 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: R56; Similar ligands found: 1
No: Ligand Similarity coefficient
1 I50 0.9074
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BHX; Ligand: R56; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 1bhx.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 44.7619
2 6B74 BEN 46.2585
3 1FIW PBZ 49.5238
4 1UTJ ABN 49.6599
5 1SQA UI1 49.6599
Pocket No.: 2; Query (leader) PDB : 1BHX; Ligand: ASP PHE GLU GLU ILE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1bhx.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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