Receptor
PDB id Resolution Class Description Source Keywords
3KIV 1.8 Å NON-ENZYME: OTHER RECOMBINANT KRINGLE IV-10/M66 VARIANT OF HUMAN APOLIPOPROTEIN(A) HOMO SAPIENS KRINGLE LYSINE BINDING SITE APOLIPOPROTEIN(A)
Ref.: RECOMBINANT KRINGLE IV-10 MODULES OF HUMAN APOLIPOPROTEIN(A): STRUCTURE, LIGAND BINDING MODES, AND BIOLOGICAL RELEVANCE. BIOCHEMISTRY V. 38 1990 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACA A:100;
Valid;
none;
Kd = 20 uM
131.173 C6 H13 N O2 C(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KIV 1.8 Å NON-ENZYME: OTHER RECOMBINANT KRINGLE IV-10/M66 VARIANT OF HUMAN APOLIPOPROTEIN(A) HOMO SAPIENS KRINGLE LYSINE BINDING SITE APOLIPOPROTEIN(A)
Ref.: RECOMBINANT KRINGLE IV-10 MODULES OF HUMAN APOLIPOPROTEIN(A): STRUCTURE, LIGAND BINDING MODES, AND BIOLOGICAL RELEVANCE. BIOCHEMISTRY V. 38 1990 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3KIV Kd = 20 uM ACA C6 H13 N O2 C(CCC(=O)O....
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 3KIV Kd = 20 uM ACA C6 H13 N O2 C(CCC(=O)O....
2 2PK4 - ACA C6 H13 N O2 C(CCC(=O)O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3KIV Kd = 20 uM ACA C6 H13 N O2 C(CCC(=O)O....
2 2PK4 - ACA C6 H13 N O2 C(CCC(=O)O....
3 1CEA Kd ~ 11 uM ACA C6 H13 N O2 C(CCC(=O)O....
4 1CEB Ki ~ 1 uM AMH C8 H15 N O2 C1CC(CCC1C....
5 4CIK - XO3 C15 H18 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACA; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 ACA 1 1
2 011 0.875 0.96
3 8AC 0.84 0.96
4 ABU 0.625 0.916667
5 SHO 0.518519 0.653846
6 BAL 0.5 0.769231
7 12H 0.5 0.666667
8 KAP 0.457143 0.625
9 7C3 0.451613 0.821429
10 DAV 0.448276 0.92
11 DNN 0.432432 0.677419
12 NPI 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KIV; Ligand: ACA; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 3kiv.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N5O GSH 0.001613 0.43458 None
2 1TZD ADP 0.004612 0.40097 2.53165
3 1YKI NFZ 0.00996 0.41554 3.79747
4 5E4R NAP 0.006207 0.40967 5.06329
5 1K0D GSH 0.005669 0.40792 5.06329
6 2VSU ACO 0.01415 0.4257 6.32911
7 2VSS ACO 0.01735 0.41739 6.32911
8 2IF8 ADP 0.005396 0.40914 6.32911
9 3A4X NAG NAG NAG NDG 0.01669 0.40247 6.32911
10 1VC9 ATP 0.01509 0.41769 7.59494
11 5F05 GSH 0.003731 0.41246 7.59494
12 5GQF GAL NAG 0.01808 0.40153 8.86076
13 4RI6 GSH 0.004122 0.4177 10.1266
14 3LL9 ADP 0.008059 0.41354 11.3924
15 1J0I GLC GLC GLC 0.004927 0.40579 11.3924
16 4MS4 2C0 0.004291 0.41418 12.6582
17 1QHO ABD 0.01135 0.41062 13.9241
18 5MW8 ATP 0.008935 0.40957 15.1899
19 4UOX PLP PUT 0.02271 0.4006 15.1899
20 4E2O ACI G6D GLC ACI G6D BGC 0.009815 0.40003 17.7215
Feedback