Receptor
PDB id Resolution Class Description Source Keywords
3PO1 1.65 Å EC: 3.4.21.5 THROMBIN IN COMPLEX WITH BENZOTHIAZOLE GUANIDINE HOMO SAPIENS SERINE PROTEASE COAGULATION FACTOR II HYDROLASE-HYDROLASE COMPLEX
Ref.: DISCOVERY OF BENZOTHIAZOLE GUANIDINES AS NOVEL INHI THROMBIN AND TRYPSIN IV. BIOORG.MED.CHEM.LETT. V. 22 4839 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:287;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU D:355;
 Valid;
 none;
 submit data
1286.31 n/a S(=O)...
MKY C:1;
 Valid;
 none;
 Kd = 95 uM
294.33 C12 H14 N4 O3 S [H]/N...
NA C:402;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
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 PRO GLY GLU TYS LEU; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 1 1
2 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.741497 0.7875
3 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.737589 0.974684
4 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.736486 0.8625
5 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.727273 0.987342
6 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.566879 0.75
7 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.559006 0.775
8 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.528302 0.695122
9 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.503106 0.716049
10 PRO GLN PTR GLU GLU ILE PRO ILE 0.5 0.825
11 LEU PRO SER PHE GLU THR ALA LEU 0.496855 0.686747
12 ALA PHE ARG ILE PRO LEU THR ARG 0.490909 0.678161
13 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.488764 0.821429
14 PRO GLN PTR GLU PTR ILE PRO ALA 0.487805 0.85
15 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.486034 0.727273
16 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.482759 0.743902
17 ALA THR PRO PHE GLN GLU 0.480263 0.654321
18 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.476744 0.761905
19 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.47619 0.759036
20 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.47561 0.768293
21 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.47561 0.7375
22 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.471264 0.775
23 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.470238 0.659091
24 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.46988 0.7875
25 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.469274 0.674419
26 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.467456 0.708861
27 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.461111 0.704545
28 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.458333 0.690476
29 TRP ASP ILE PRO PHE 0.457746 0.683544
30 TRP GLU TYR ILE PRO ASN VAL 0.454545 0.738095
31 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.451977 0.633333
32 ARG THR PHE SER PRO THR TYR GLY LEU 0.451429 0.715909
33 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.450867 0.715909
34 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.450549 0.640449
35 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.449438 0.829268
36 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.447674 0.732558
37 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.44382 0.709302
38 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.44382 0.729412
39 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.443787 0.75
40 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.443787 0.75
41 LEU PHE GLY TYR PRO VAL TYR VAL 0.442424 0.75
42 ACE GLN PM3 GLU GLU ILE PRO 0.442308 0.75
43 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.441558 0.708861
44 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.440476 0.609756
45 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.44 0.722892
46 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.44 0.674419
47 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.43956 0.714286
48 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.438596 0.678571
49 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.43787 0.753086
50 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.4375 0.717647
51 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.434783 0.690476
52 LEU PRO PHE GLU ARG ALA THR ILE MET 0.434783 0.666667
53 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.434783 0.712644
54 ILE MET ASP GLN VAL PRO PHE SER VAL 0.434286 0.674419
55 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.433526 0.753086
56 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.432584 0.716049
57 THR PRO TYR ASP ILE ASN GLN MET LEU 0.431818 0.709302
58 SER PRO ILE VAL PRO SER PHE ASP MET 0.430233 0.697674
59 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.430168 0.716049
60 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.427778 0.7875
61 ILE THR ASP GLN VAL PRO PHE SER VAL 0.427746 0.698795
62 LEU PRO PHE ASP LYS THR THR ILE MET 0.423729 0.705882
63 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.422619 0.638554
64 ASP ILE ASN TYS TYS THR SER GLU PRO 0.422619 0.916667
65 LEU PRO PHE GLU LYS SER THR VAL MET 0.421348 0.686047
66 ASP PHE ALA ASN THR PHE LEU PRO 0.420732 0.710843
67 PHE ASN PHE PRO GLN ILE THR 0.420732 0.698795
68 ARG PRO MET THR PHE LYS GLY ALA LEU 0.420213 0.648352
69 LEU PRO PHE ASP ARG THR THR ILE MET 0.41989 0.677778
70 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.41989 0.780488
71 GLU PHE SER PRO 0.41958 0.621951
72 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.419355 0.712644
73 VAL MET ALA PRO ARG THR LEU PHE LEU 0.418994 0.637363
74 PTR VAL PRO MET LEU 0.41875 0.771084
75 GLU VAL PTR GLU SER PRO 0.41875 0.783133
76 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.418182 0.722892
77 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.415301 0.780488
78 LEU PRO PHE ASP LYS SER THR ILE MET 0.415301 0.697674
79 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.411765 0.731707
80 ACE GLY LYS SER PHE SER LYS PRO ARG 0.409639 0.647059
81 ASP LEU PRO PHE 0.409396 0.683544
82 THR THR ALA PRO PHE LEU SER GLY LYS 0.409091 0.690476
83 LEU PRO PHE GLU ARG ALA THR VAL MET 0.408602 0.655556
84 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.406977 0.738095
85 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.406593 0.722892
86 ARG TYR PRO LEU THR PHE GLY TRP 0.405128 0.707865
87 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.404762 0.655172
88 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.403509 0.75
89 PRO ARG GLY TYR PRO GLY GLN VAL 0.402367 0.716049
90 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.402367 0.704545
91 ASP ILE ASN TYR TYR THR SER GLU PRO 0.401163 0.738095
92 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.401099 0.701149
93 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.40107 0.689655
94 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.4 0.670732
95 ASP GLY PTR MET PRO 0.4 0.783133
Ligand no: 2; Ligand: MKY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MKY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: MKY; Similar ligands found: 20
No: Ligand Similarity coefficient
1 57Q 0.9180
2 TZ2 0.9107
3 1M1 0.8923
4 982 0.8881
5 ZO9 0.8871
6 DF4 0.8839
7 18F 0.8832
8 P57 0.8828
9 CLI 0.8802
10 5UU 0.8771
11 ST4 0.8731
12 A0O 0.8707
13 4AM 0.8675
14 5G7 0.8643
15 9GT 0.8641
16 5G5 0.8641
17 9AM 0.8638
18 5G4 0.8588
19 5G3 0.8588
20 3C3 0.8531
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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