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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
96P B:403;
B:402;
Valid;
Valid;
none;
none;
ic50 = 25 nM
583.421 C25 H20 F3 N O12 c1cc(...
SO4 B:401;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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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 1443 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 1205 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 1039 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: 96P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 96P 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G8R; Ligand: 96P; Similar sites found with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 4g8r.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5AHS COA 1.06383
2 1EK6 NAI 1.14943
3 1EK6 UPG 1.14943
4 3EPW JMQ 1.47929
5 2JLD AG1 1.59574
6 3LXD FAD 1.59574
7 4UX9 ANP 1.64835
8 1XON PIL 1.7192
9 1XM4 PIL 1.8617
10 1XMU ROF 1.8617
11 5OHJ 9VE 1.8617
12 1XMY ROL 1.8617
13 4I9B 1KA 1.8617
14 1WDK N8E 1.8617
15 5EY9 5SV 1.8617
16 3A06 NDP 1.8617
17 3GWT 066 1.983
18 5C5H 4YB 2.12766
19 3E70 GDP 2.13415
20 1YQD NAP 2.18579
21 5N7O 69Y 2.26244
22 4UTG ANP 2.31214
23 4MIB 28M 2.39362
24 5B4B LP5 2.41935
25 1UM0 FMN 2.46575
26 2FAR DTP 2.589
27 3SHZ 5CO 2.59366
28 6C7D EOJ 2.63158
29 1GEG GLC 2.73438
30 3TGE TGE 2.76074
31 4WT2 3UD 2.85714
32 3V78 ET 2.88462
33 3B9Z CO2 2.92553
34 6D6L FY4 2.94118
35 1NU4 MLA 3.09278
36 4KCF AKM 3.19149
37 5FQK 6NT 3.19149
38 5EHR 5OD 3.19149
39 4DHY S41 3.41151
40 2ZCQ B65 3.41297
41 1X7D NAD 3.42857
42 2V2G BEZ 3.43348
43 2FV5 541 3.44828
44 4L1F FAD 3.45745
45 2AE2 PTO 3.46154
46 1T27 PCW 3.69004
47 4I42 1HA 3.85965
48 5C2H 4PX 3.8674
49 5HCV 60R 3.89105
50 4GFD 0YB 3.90244
51 2YPO PHE 3.98936
52 5C1M OLC 4.05405
53 3LXN MI1 4.08805
54 3G58 988 4.25532
55 3GFB NAD 4.28571
56 2GWH PCI 4.36242
57 3HSS MLA 4.43686
58 4PU5 ANP 4.52128
59 1Z4O GL1 4.52489
60 4N70 2HX 4.57317
61 1AL8 DHP 4.73538
62 3OV6 MK0 4.78723
63 3V8S 0HD 4.78723
64 3HAZ FAD 4.78723
65 2XOC ADE 4.98084
66 5O2N FLC 5.05319
67 2F2U M77 5.05319
68 2X24 X24 5.31915
69 1LOX RS7 5.31915
70 5N5S NAP 5.31915
71 1N9G NAP 5.31915
72 2Y7P SAL 5.50459
73 3IA4 MTX 5.55556
74 5APK 76E 5.66038
75 6CGN DA 5.85106
76 3E8N VRA 6.15836
77 3E8N ATP 6.15836
78 4NG2 OHN 6.19469
79 4M73 M72 6.23145
80 4M73 SAH 6.23145
81 4HBM 0Y7 6.66667
82 3FGC FMN 6.92771
83 1RV1 IMZ 7.05882
84 5HM3 649 7.18085
85 5CYV WCA 7.53425
86 3O55 FAD 8
87 4UCC ZKW 8.15451
88 1CDO NAD 8.55615
89 1AJQ SPA 8.61244
90 2ZFZ ARG 8.86076
91 1SU2 ATP 9.43396
92 5H20 GLC 9.90991
93 1MGP PLM 10.2236
94 2UXI G50 10.4762
95 3G4G D71 10.6383
96 5G57 6M5 10.8333
97 5UGW GSH 10.8571
98 3VRV YSD 11.4391
99 4BNU 9KQ 12.2677
100 5LX9 OLB 13.355
101 3H8V ATP 13.3562
102 4D7M TDC 13.3641
103 2RHW C0E 15.1943
104 5U5G NAP 15.2542
105 4LWU 20U 15.2941
106 3CXH SMA 16.129
107 1EZV SMA 16.129
108 1K7L 544 17.8191
109 1HBK COA 17.9775
110 1YOK P6L 21.875
111 2NPA MMB 24.8148
112 2BW7 ECS 27.3973
113 2BW7 APC 27.3973
114 5M36 9SZ 28.9474
115 2DYR PEK 32.2034
116 5ZCO PEK 32.2034
117 5Z84 CHD 32.2034
118 5Z84 PEK 32.2034
119 5W97 CHD 32.2034
120 5ZCO CHD 32.2034
121 2Y69 CHD 33.75
Pocket No.: 2; Query (leader) PDB : 4G8R; Ligand: 96P; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4g8r.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q0D ATP 5.94901
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