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+2]...
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 26 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 18 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 15 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
Ligand no: 1; Ligand: ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU; Similar ligands found: 102
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 0.751724 0.805195
3 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.737589 0.973684
4 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.736486 0.883117
5 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.726667 1
6 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.601307 0.766234
7 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.582278 0.792208
8 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.544776 0.684211
9 TRP ASP ILE PRO PHE 0.544776 0.684211
10 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.532051 0.782051
11 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.532051 0.721519
12 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.5 0.765432
13 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.5 0.741176
14 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.5 0.839506
15 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.494186 0.75
16 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.494048 0.769231
17 PRO GLN PTR GLU GLU ILE PRO ILE 0.493902 0.820513
18 TRP GLU TYR ILE PRO ASN VAL 0.488235 0.743902
19 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.488235 0.777778
20 ACE GLN PM3 GLU GLU ILE PRO 0.486667 0.75641
21 PRO GLN PTR GLU PTR ILE PRO ALA 0.481928 0.846154
22 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.47619 0.728395
23 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.475309 0.766234
24 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.473988 0.825
25 LEU PRO PHE GLU ARG ALA THR ILE MET 0.469274 0.670455
26 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.468927 0.709302
27 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.467066 0.701299
28 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.464706 0.72093
29 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.463576 0.701299
30 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.461988 0.779221
31 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.460674 0.655172
32 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.458333 0.662791
33 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.457831 0.794872
34 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.457143 0.775
35 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.455056 0.636364
36 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.451807 0.753247
37 LEU PHE GLY TYR PRO VAL TYR VAL 0.451219 0.766234
38 ASP ARG VAL TYR ILE HIS PRO PHE 0.451087 0.741176
39 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.45 0.647727
40 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.449704 0.766234
41 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.449704 0.766234
42 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.448276 0.714286
43 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.448276 0.722892
44 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.447674 0.738095
45 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.446541 0.695122
46 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.445714 0.678571
47 LEU PRO PHE ASP LYS THR THR ILE MET 0.445087 0.707317
48 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.445055 0.717647
49 LEU PRO PHE ASP ARG THR THR ILE MET 0.440678 0.681818
50 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.44 0.636364
51 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.437909 0.723684
52 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.437126 0.743902
53 THR PRO TYR ASP ILE ASN GLN MET LEU 0.435028 0.714286
54 PHE ASN PHE PRO GLN ILE THR 0.434783 0.703704
55 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.434286 0.716049
56 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.433735 0.6375
57 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.433333 0.719101
58 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.433333 0.794872
59 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.431953 0.620253
60 ILE THR ASP GLN VAL PRO PHE SER VAL 0.430233 0.703704
61 SER ASP ILE LEU PHE PRO ALA ASP SER 0.429448 0.7
62 LEU PRO PHE GLU ARG ALA THR VAL MET 0.428571 0.659091
63 LEU PRO PHE ASP LYS SER THR ILE MET 0.427778 0.710843
64 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.426966 0.705882
65 ARG PRO MET THR PHE LYS GLY ALA LEU 0.42623 0.651685
66 LEU PRO PHE GLU LYS SER THR VAL MET 0.426136 0.698795
67 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.426035 0.709302
68 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.422619 0.703704
69 LEU ASN PHE PRO ILE SER PRO 0.421384 0.707317
70 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.421348 0.730769
71 ILE MET ASP GLN VAL PRO PHE SER VAL 0.420455 0.678571
72 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.419753 0.7375
73 VAL MET ALA PRO ARG THR LEU PHE LEU 0.418079 0.640449
74 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.416216 0.722892
75 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.41573 0.753086
76 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.41573 0.730769
77 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.414634 0.658824
78 TYR TYR SER ILE ILE PRO HIS SER ILE 0.412791 0.73494
79 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.412791 0.73494
80 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.411765 0.72093
81 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.411392 0.649351
82 LYS PRO PHE PTR VAL ASN VAL NH2 0.410405 0.8125
83 PTR VAL PRO MET LEU 0.409938 0.7875
84 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.409836 0.694118
85 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.409836 0.732558
86 PHE SER ALA PTR PRO SER GLU GLU ASP 0.409091 0.790123
87 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.407609 0.797468
88 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.407186 0.626506
89 ALA PRO ALA TRP LEU PHE GLU ALA 0.40678 0.708861
90 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.406593 0.75
91 GLY SER ASP PRO PHE LYS 0.406452 0.65
92 ARG PRO MET THR TYR LYS GLY ALA LEU 0.406417 0.685393
93 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.406417 0.717647
94 GLU VAL PTR GLU SER PRO 0.40625 0.8
95 ARG TYR PRO LEU THR PHE GLY TRP 0.40625 0.712644
96 PHE GLU ASP ASN PHE VAL PRO 0.405063 0.721519
97 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.403061 0.712644
98 PRO ARG GLY TYR PRO GLY GLN VAL 0.402367 0.721519
99 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.402235 0.651163
100 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.402116 0.686047
101 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.401198 0.620253
102 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.40113 0.740741
Ligand no: 2; Ligand: MKY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MKY 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BHX; Ligand: R56; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 1bhx.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UI0 URA 0.01222 0.41866 3.40136
2 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0006862 0.4611 4.7619
3 4YOI 4F4 0.003131 0.41896 7.61905
4 4YLU R30 0.003917 0.41266 7.61905
5 2Z48 NGA 0.008531 0.41871 10.8844
6 2Z48 A2G 0.0217 0.40225 10.8844
7 1HPG BOC ALA ALA PRO GLU 0.002806 0.43172 14.2857
8 4SGA ACE PRO ALA PRO PHE 0.0008938 0.4301 15.2381
9 2OUA AES 0.00001285 0.57182 19.0476
10 5A8Y VBM 0.000003259 0.5498 39.4558
11 1RTF BEN 0.000000000003226 0.66413 44.2177
12 1IAU ACE ILE GLU PRO ASJ 0.0000003557 0.59671 44.2177
13 1OSS BEN 0.0000000001007 0.6341 44.7619
14 3N7O N7O 0.0000008259 0.49871 44.898
15 1PQ7 ARG 0.000000002343 0.66922 45.7143
16 2AIQ BEN 0.00000003724 0.55606 45.7143
17 5NB7 8NQ 0.0004866 0.46069 46.2585
18 1T32 OHH 0.0000002948 0.58134 46.9388
19 5FAH 5VT 0.00000004346 0.63529 47.619
20 1GJC 130 0.000000001536 0.55417 47.619
21 4NFE BEN 0.00000002592 0.5463 47.619
22 1ELE 0QN 0.00001899 0.46608 48.9796
23 1FIW PBZ 0.00000000007775 0.68049 49.5238
24 1SQA UI1 0.000000003632 0.71607 49.6599
25 4D8N 0HM 0.00000001509 0.65556 49.6599
26 1UTJ ABN 0.00000009392 0.62355 49.6599
Pocket No.: 2; Query (leader) PDB : 1BHX; Ligand: ASP PHE GLU GLU ILE; Similar sites found: 129
This union binding pocket(no: 2) in the query (biounit: 1bhx.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O44 852 0.003427 0.45919 None
2 4R38 RBF 0.00458 0.43018 None
3 4EES FMN 0.007247 0.4205 None
4 5IXH OTP 0.01357 0.43209 1.36054
5 5DRB 5FJ 0.006788 0.44973 1.90476
6 5SVV FMN 0.01153 0.41069 3.80952
7 1SU2 ATP 0.0129 0.40464 3.80952
8 2Z6C FMN 0.008696 0.41481 3.87597
9 2HZQ STR 0.005114 0.42773 4.08163
10 5ML3 DL3 0.01701 0.42213 4.08163
11 2X4Z X4Z 0.0003475 0.5052 4.7619
12 5HCY 60D 0.003242 0.46464 4.7619
13 3WG3 A2G GAL NAG FUC 0.0008182 0.44488 4.7619
14 2NNQ T4B 0.03843 0.40463 4.7619
15 4XGX ADP 0.01411 0.40463 4.7619
16 2X2M X2M 0.01854 0.40229 4.7619
17 2YNE NHW 0.002416 0.49064 5.44218
18 2YNE YNE 0.002416 0.49064 5.44218
19 4MNS 2AX 0.04342 0.40938 5.44218
20 4NS0 PIO 0.0006519 0.47347 5.71429
21 1ULE GLA GAL NAG 0.003894 0.43041 5.71429
22 5IXG OTP 0.0431 0.40801 5.71429
23 3MTX PGT 0.0309 0.40764 6.12245
24 5HA0 LTD 0.005478 0.43474 6.66667
25 4GCZ FMN 0.00581 0.42328 6.66667
26 3TAY MN0 0.008777 0.42305 6.66667
27 2E27 AB0 0.00265 0.42004 6.66667
28 1Z06 GNP 0.02111 0.40262 6.66667
29 5TFZ 7BC 0.007354 0.40226 6.66667
30 2JEN GLC GLC BGC XYS BGC XYS 0.001339 0.45805 6.80272
31 3SAO NKN 0.002582 0.43371 6.80272
32 2I6A 5I5 0.01534 0.40633 6.80272
33 4XIZ LPP 0.0006634 0.48952 7.48299
34 5BYZ 4WE 0.0002857 0.50509 7.61905
35 4I4S LAT 0.006442 0.42475 7.61905
36 5I0U DCY 0.005629 0.41289 7.61905
37 1GT4 UNA 0.01104 0.40588 7.61905
38 2PYW ADP 0.01527 0.40473 7.61905
39 4Q0L V14 0.02508 0.40174 7.61905
40 1ZHX HC3 0.006465 0.43116 8.16327
41 1ECC PCP 0.02999 0.42028 8.16327
42 4M26 SIN 0.01844 0.40845 8.16327
43 3RI1 3RH 0.01899 0.4078 8.16327
44 2WEI VGG 0.01252 0.40119 8.16327
45 4Y24 TD2 0.004789 0.41617 8.44156
46 3E7O 35F 0.008166 0.4316 8.57143
47 4CSV STI 0.005725 0.429 8.57143
48 2XMY CDK 0.000813 0.51222 8.84354
49 2YAK OSV 0.0004906 0.49172 8.84354
50 4HIA FMN 0.005939 0.44351 9.52381
51 4IPH 1FJ 0.004509 0.43739 9.52381
52 2HGS ADP 0.01617 0.40683 9.52381
53 2WSA MYA 0.006717 0.47194 10
54 2WSA 646 0.006717 0.47194 10
55 2EQA AMP 0.0238 0.40149 10
56 5EW9 5VC 0.03714 0.43635 10.2041
57 4M1U A2G MBG 0.0002122 0.41266 10.2041
58 5JFS 6K0 0.006869 0.44461 10.4762
59 3G5N PB2 0.02065 0.43823 10.4762
60 3S7O LBV 0.02326 0.40968 10.4762
61 1T27 PCW 0.0373 0.40891 10.4762
62 1C1L GAL BGC 0.01382 0.40371 10.4762
63 5DKK FMN 0.01705 0.40063 10.4762
64 5IH9 6BF 0.000271 0.5121 11.4286
65 4OTH DRN 0.008688 0.41843 11.4286
66 5UR1 YY9 0.02879 0.40378 11.4286
67 5FBN 5WF 0.006393 0.4407 12.2449
68 3GNE FLC 0.008255 0.41951 12.2449
69 5JGA 6KC 0.0158 0.41827 12.2449
70 5EOB 5QQ 0.002673 0.47727 12.381
71 1GQG DCD 0.002298 0.44845 12.381
72 4CQE CQE 0.006485 0.44379 12.381
73 4XUC SAM 0.0351 0.40373 12.381
74 4XUC 43G 0.0351 0.40373 12.381
75 3F9W SAH 0.01788 0.40621 13.3333
76 5AIG VPR 0.01089 0.4038 13.6
77 4ITH RCM 0.0006642 0.47289 13.6054
78 5ISY NAD 0.001686 0.43997 13.6054
79 4WW7 AMP 0.007616 0.42122 14.2857
80 1J3R 6PG 0.003497 0.42255 15.2381
81 2PTZ PAH 0.0336 0.40769 15.2381
82 3PUR 2HG 0.01347 0.40706 15.6463
83 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.00001826 0.41312 15.7895
84 5A5W GUO 0.004417 0.45561 16.1905
85 4YLL 4E3 0.01686 0.40593 16.1905
86 4QJP V1F 0.02089 0.40432 16.1905
87 3EPO MP5 0.005941 0.42281 16.3265
88 3SXF BK5 0.0009494 0.48296 16.6667
89 4UWJ MYA 0.003092 0.48144 16.6667
90 4UWJ 7L5 0.003092 0.48144 16.6667
91 5F3I 5UJ 0.03796 0.41615 16.6667
92 3QCQ 3Q0 0.00021 0.5563 17.0068
93 1OI6 TMP 0.00756 0.42053 17.0068
94 1CM8 ANP 0.01437 0.40041 17.0068
95 2TPS TPS 0.01423 0.41407 17.1429
96 4LIT AKG 0.004184 0.40013 17.6871
97 5DJT FMN 0.008734 0.41472 18.0328
98 4CLI 5P8 0.007142 0.4467 18.0952
99 1MH5 HAL 0.006271 0.43029 18.0952
100 4FFG LBS 0.001828 0.41354 18.3673
101 4OMJ 2TX 0.03508 0.40163 18.3673
102 1I82 BGC BGC 0.001235 0.41791 19.0476
103 4BVA T3 0.01918 0.4214 19.7279
104 4FG8 ATP 0.01534 0.40464 19.7279
105 2JDR L20 0.00516 0.46359 20
106 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.00516 0.46359 20
107 4GJ3 0XP 0.008984 0.42949 20
108 5U98 1KX 0.02396 0.41729 20
109 1ND2 MYR 0.006314 0.41531 20
110 2CM4 RCL 0.0005693 0.4001 20
111 1KHZ ADV 0.02203 0.40317 22.449
112 4CJN QNZ 0.008051 0.41939 23.3333
113 2HK5 1BM 0.0189 0.40021 23.8095
114 2XN5 FUN 0.006984 0.40851 25.7143
115 2GJ5 VD3 0.006144 0.445 26.6667
116 5HES 032 0.004701 0.43145 26.6667
117 2FB3 GTP 0.01027 0.42527 26.6667
118 2XG5 EC2 0.005508 0.43458 29.5238
119 2XG5 EC5 0.005508 0.43458 29.5238
120 4UAL 3FV 0.01443 0.40228 29.932
121 4C2V YJA 0.001534 0.46683 30
122 5EYK 5U5 0.002005 0.45801 30
123 5C03 AGS 0.009009 0.41214 30
124 4ZSI GLP 0.0107 0.40655 30
125 2YAB AMP 0.01068 0.41049 33.3333
126 5N87 N66 0.002714 0.46092 36.6667
127 5I8T LAC 0.003949 0.4106 36.6667
128 1OLM VTQ 0.009515 0.42423 40
129 1OBD ATP 0.007932 0.40833 43.3333
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