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 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 1256 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 1068 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 922 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: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE THR VAL ALA SER SER NH2 1 1
2 VAL THR SER VAL VAL 0.464789 0.923077
3 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: 62
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) Sequence Similarity
1 3EPW JMQ 0.02808 0.40638 1.47929
2 2JLD AG1 0.02744 0.41326 1.59574
3 3LXD FAD 0.04185 0.40786 1.59574
4 1XMU ROF 0.01004 0.41914 1.8617
5 1XMY ROL 0.007688 0.41811 1.8617
6 1WDK N8E 0.02027 0.40903 1.8617
7 3GWT 066 0.02925 0.4143 1.983
8 5C5H 4YB 0.006883 0.44577 2.12766
9 1YQD NAP 0.04202 0.40575 2.18579
10 5N7O 69Y 0.01616 0.40848 2.26244
11 4MIB 28M 0.007644 0.47785 2.39362
12 5B4B LP5 0.01754 0.42342 2.41935
13 1UM0 FMN 0.03439 0.40288 2.46575
14 2FAR DTP 0.01035 0.4167 2.589
15 3IX8 TX3 0.01211 0.43133 2.89017
16 3B9Z CO2 0.02111 0.40348 2.92553
17 4KCF AKM 0.02426 0.40955 3.19149
18 4DHY S41 0.01164 0.42484 3.41151
19 2ZCQ B65 0.03774 0.41499 3.41297
20 1X7D ORN 0.04353 0.40487 3.42857
21 2V2G BEZ 0.004759 0.40668 3.43348
22 2FV5 541 0.02511 0.4163 3.44828
23 4L1F FAD 0.03262 0.41399 3.45745
24 1T27 PCW 0.04173 0.41823 3.69004
25 4I42 1HA 0.02777 0.40963 3.85965
26 4GFD 0YB 0.008122 0.43414 3.90244
27 3LXN MI1 0.02456 0.40017 4.08805
28 3G58 988 0.006655 0.42454 4.25532
29 4PU5 ANP 0.01242 0.42115 4.52128
30 1AL8 DHP 0.0306 0.41672 4.73538
31 3OV6 MK0 0.006804 0.44778 4.78723
32 3HAZ FAD 0.02963 0.41306 4.78723
33 3V8S 0HD 0.01819 0.40369 4.78723
34 1LOX RS7 0.01342 0.41517 5.31915
35 2X24 X24 0.02075 0.40773 5.31915
36 1N9G NAP 0.03306 0.40642 5.31915
37 2Y7P SAL 0.01258 0.40382 5.50459
38 3IA4 MTX 0.02399 0.40033 5.55556
39 3E8N ATP 0.0239 0.42975 6.15836
40 4NG2 OHN 0.02682 0.40562 6.19469
41 4M73 SAH 0.04395 0.41219 6.23145
42 4HBM 0Y7 0.003654 0.43949 6.66667
43 4ZOM 4Q3 0.0207 0.42 6.66667
44 3FGC FMN 0.01427 0.41993 6.92771
45 3O55 FAD 0.02577 0.41056 8
46 4UCC ZKW 0.005722 0.42774 8.15451
47 2ZFZ ARG 0.04162 0.42119 8.86076
48 1MGP PLM 0.0419 0.4011 10.2236
49 2UXI G50 0.02449 0.40533 10.4762
50 3G4G D71 0.0212 0.40664 10.6383
51 5UGW GSH 0.00803 0.43724 10.8571
52 4BNU 9KQ 0.02389 0.40923 12.2677
53 3H8V ATP 0.02502 0.40165 13.3562
54 2RHW C0E 0.04717 0.40104 15.1943
55 4LWU 20U 0.00983 0.42068 15.2941
56 3CXH SMA 0.04627 0.40138 16.129
57 1EZV SMA 0.04789 0.40095 16.129
58 1K7L 544 0.03225 0.40511 17.8191
59 1YOK P6L 0.04178 0.41162 21.875
60 2BW7 ECS 0.03352 0.42751 27.3973
61 2BW7 APC 0.04942 0.42013 27.3973
62 2DYR PEK 0.03082 0.4152 32.2034
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) Sequence Similarity
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