Receptor
PDB id Resolution Class Description Source Keywords
1A7C 1.95 Å NON-ENZYME: OTHER HUMAN PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH PENTAPEPTIDE HOMO SAPIENS SERINE PROTEASE INHIBITOR PAI-1 CARBOHYDRATE INHIBITOR COPROTEASE INHIBITOR-PEPTIDE COMPLEX HYDROLASE INHIBITOR-PEPCOMPLEX
Ref.: INTERFERING WITH THE INHIBITORY MECHANISM OF SERPIN CRYSTAL STRUCTURE OF A COMPLEX FORMED BETWEEN CLEAV PLASMINOGEN ACTIVATOR INHIBITOR TYPE 1 AND A REACTI LOOP PEPTIDE STRUCTURE V. 6 627 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE THR VAL ALA SER SER NH2 B:900;
C:910;
Valid;
Valid;
none;
none;
Kd < 100 uM
506.557 n/a O=C([...
NAG A:954;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
RIP NAG NAG A:951;
Part of Protein;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G8R 2.19 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A NOVEL SMALL MOLECULE INACTIVATOR BOUN PLASMINOGEN ACTIVATOR INHIBITOR-1 HOMO SAPIENS SERPIN PAI-1 INHIBITOR BLOOD CLOTTING BLOOD CLOTTING-INHCOMPLEX
Ref.: MECHANISTIC CHARACTERIZATION AND CRYSTAL STRUCTURE SMALL MOLECULE INACTIVATOR BOUND TO PLASMINOGEN ACT INHIBITOR-1. PROC.NATL.ACAD.SCI.USA V. 110 E4941 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 793 families.
1 4G8R ic50 = 25 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 688 families.
1 4G8R ic50 = 25 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 623 families.
1 4G8R ic50 = 25 nM 96P C25 H20 F3 N O12 c1cc(cc(c1....
2 1A7C Kd < 100 uM ACE THR VAL ALA SER SER NH2 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE THR VAL ALA SER SER NH2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE THR VAL ALA SER SER NH2 1 1
2 ASP GLU VAL THR SER THR THR SER SER SER 0.414634 0.974359
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G8R; Ligand: 96P; Similar sites found: 97
This union binding pocket(no: 1) in the query (biounit: 4g8r.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4MIB 28M 0.008667 0.48272
2 4MIB 28M 0.007644 0.47785
3 3OV6 MK0 0.006804 0.44778
4 2H26 6UL 0.02032 0.44283
5 4HBM 0Y7 0.003654 0.43949
6 4WT2 3UD 0.00746 0.43669
7 4HBM 0Y7 0.00414 0.43641
8 4ORM ORO 0.03295 0.43504
9 4ORM FMN 0.03295 0.43504
10 4GFD 0YB 0.008122 0.43414
11 4OAS 2SW 0.01422 0.43378
12 4HBM 0Y7 0.004242 0.43301
13 4HBM 0Y7 0.004242 0.43301
14 1XON PIL 0.01167 0.43195
15 3IX8 TX3 0.01211 0.43133
16 4HBM 0Y7 0.01095 0.4298
17 3E8N VRA 0.0239 0.42975
18 3E8N ATP 0.0239 0.42975
19 3E8N VRA 0.0239 0.42975
20 3E8N ATP 0.0239 0.42975
21 2BW7 ECS 0.03352 0.42751
22 1XON PIL 0.0132 0.42715
23 4OYB 1VJ 0.04517 0.426
24 4OYB 1VJ 0.04517 0.426
25 3G58 988 0.006246 0.42554
26 4HBM 0Y7 0.006441 0.42551
27 3G58 988 0.006339 0.42516
28 3G58 988 0.006655 0.42454
29 1ONQ SLF 0.02432 0.42315
30 2ZFZ ARG 0.03966 0.42294
31 2ZFZ ARG 0.04162 0.42119
32 4PU5 ANP 0.01242 0.42115
33 3G58 988 0.01143 0.42082
34 4LWU 20U 0.00983 0.42068
35 2BW7 APC 0.04942 0.42013
36 3FGC FMN 0.01427 0.41993
37 1XMU ROF 0.009843 0.41981
38 1XN0 ROL 0.007322 0.41929
39 1XMU ROF 0.01004 0.41914
40 1T27 PCW 0.04173 0.41823
41 1XMY ROL 0.007688 0.41811
42 2H26 6PL 0.02873 0.41798
43 1AL8 DHP 0.0306 0.41672
44 2FAR DTP 0.01035 0.4167
45 2FV5 541 0.02511 0.4163
46 3PLZ 470 0.01564 0.41601
47 2DYR PEK 0.03082 0.4152
48 1LOX RS7 0.01342 0.41517
49 2ZCQ B65 0.03774 0.41499
50 1XN0 ROL 0.008788 0.41489
51 3G4G D71 0.01528 0.41485
52 3GWT 066 0.02925 0.4143
53 3GWT 066 0.02925 0.4143
54 4L1F FAD 0.03262 0.41399
55 2FAR DTP 0.01171 0.41354
56 2JLD AG1 0.02744 0.41326
57 3HAZ FAD 0.02963 0.41306
58 4M73 SAH 0.04395 0.41219
59 1XMY ROL 0.01026 0.41139
60 3O55 FAD 0.02577 0.41056
61 4I42 1HA 0.02777 0.40963
62 4KCF AKM 0.02426 0.40955
63 4KCF AKM 0.02426 0.40955
64 4KCF AKM 0.02426 0.40955
65 4KCF AKM 0.02426 0.40955
66 4BNU 9KQ 0.02389 0.40923
67 1K7L 544 0.02725 0.4091
68 1WDK N8E 0.02027 0.40903
69 3G4G D71 0.0193 0.40894
70 3NW7 LGV 0.0474 0.40886
71 1Z4O GL1 0.02715 0.40874
72 3LXD FAD 0.04185 0.40786
73 2X24 X24 0.02075 0.40773
74 2V2G BEZ 0.004759 0.40668
75 3G4G D71 0.0212 0.40664
76 1N9G NAP 0.03306 0.40642
77 3EPW JMQ 0.02808 0.40638
78 1YQD NAP 0.04202 0.40575
79 4NG2 OHN 0.02682 0.40562
80 4D7M TDC 0.03621 0.40558
81 2UXI G50 0.02449 0.40533
82 1K7L 544 0.03225 0.40511
83 1X7D ORN 0.04353 0.40487
84 3IA4 MTX 0.02061 0.40428
85 2Y7P SAL 0.01258 0.40382
86 3V8S 0HD 0.01819 0.40369
87 3G4G D71 0.02363 0.40362
88 3B9Z CO2 0.02111 0.40348
89 1UM0 FMN 0.03439 0.40288
90 3H8V ATP 0.02502 0.40165
91 3CXH SMA 0.04627 0.40138
92 1MGP PLM 0.0419 0.4011
93 2RHW C0E 0.04717 0.40104
94 1EZV SMA 0.04789 0.40095
95 3IA4 MTX 0.02399 0.40033
96 4IVD 15T 0.02422 0.40028
97 3LXN MI1 0.02456 0.40017
Pocket No.: 2; Query (leader) PDB : 4G8R; Ligand: 96P; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4g8r.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
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