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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...
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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 1443 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 1205 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 1039 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 12H 0.5 0.666667
7 BAL 0.5 0.769231
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 with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 3kiv.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3N5O GSH None
2 1TZD ADP 2.53165
3 1YKI NFZ 3.79747
4 4ZDC CO8 3.79747
5 5KZD RCJ 3.79747
6 2O4J VD4 3.79747
7 1NZY BCA 5.06329
8 5E4R NAP 5.06329
9 1K0D GSH 5.06329
10 2VSS ACO 6.32911
11 4I4Z 2NE 6.32911
12 2IF8 ADP 6.32911
13 2VSU ACO 6.32911
14 4QIJ 1HA 6.32911
15 3A4X NAG NAG NAG NDG 6.32911
16 3HB5 NAP 7.59494
17 2AQX ATP 7.59494
18 5F05 GSH 7.59494
19 2HKJ RDC 7.59494
20 6HLY G9Z 7.59494
21 3NT6 FAD 7.59494
22 4W9N TCL 7.59494
23 1L3I SAH 8.86076
24 2J0W ADP 8.86076
25 5GQF GAL NAG 8.86076
26 4RI6 GSH 10.1266
27 2YK7 CSF 10.1266
28 5F06 GSH 10.1266
29 3LL9 ADP 11.3924
30 1J0I GLC GLC GLC 11.3924
31 5Z84 PGV 12.6582
32 5ZCO PGV 12.6582
33 2DYR PGV 12.6582
34 3ORF NAD 12.6582
35 4MS4 2C0 12.6582
36 3FC2 IBI 12.6582
37 2DYS PGV 12.6582
38 1QHO ABD 13.9241
39 5MW8 ATP 15.1899
40 4UOX PLP PUT 15.1899
41 3EDF CE6 16.4557
42 3EDF ACX 16.4557
43 4E2O ACI G6D GLC ACI G6D BGC 17.7215
44 1VJY 460 20.2532
45 1LWJ ACG 24.0506
46 3VDB 149 26.5823
47 2BPM 529 26.5823
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