Receptor
PDB id Resolution Class Description Source Keywords
4IJH 1.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE FRAGMENT-BASED DISCOVERY OF PROTEIN-PROTEIN INTERACTION INHI REPLICATION PROTEIN A HOMO SAPIENS OB-FOLD PROTEIN-PROTEIN INTERACTION DNA BINDING PROTEIN-INCOMPLEX
Ref.: DISCOVERY OF PROTEIN-PROTEIN INTERACTION INHIBITORS REPLICATION PROTEIN A. ACS MED.CHEM.LETT. V. 4 601 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1EJ A:203;
A:204;
A:202;
A:205;
A:201;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 Kd = 47 uM
405.854 C17 H9 Cl F N3 O2 S2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IPH 1.94 Å NON-ENZYME: TRANSCRIPT_TRANSLATE STRUCTURE OF N-TERMINAL DOMAIN OF RPA70 IN COMPLEX WITH VU07 INHIBITOR HOMO SAPIENS OB-FOLD PROTEIN BINDING PROTEIN BINDING-INHIBITOR COMPLEX
Ref.: SURFACE REENGINEERING OF RPA70N ENABLES COCRYSTALLI WITH AN INHIBITOR OF THE REPLICATION PROTEIN A INTE MOTIF OF ATR INTERACTING PROTEIN. BIOCHEMISTRY V. 52 6515 2013
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 710 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
3 4LWC - 1XU C28 H18 Cl3 N3 O3 S c1cc(ccc1C....
4 4LUV Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
5 4LUO Kd = 580 uM 1DZ C17 H14 N2 O2 Cc1cccc(c1....
6 4IPH Kd = 5.01 uM 1FJ C17 H13 N3 O2 S3 Cc1cccc(c1....
7 4IJH Kd = 47 uM 1EJ C17 H9 Cl F N3 O2 S2 c1cc(ccc1c....
8 5E7N Kd = 30 uM 5KR C21 H17 Br N2 O5 S Cc1ccc(cc1....
9 4IJL Kd = 135 uM 1EK C18 H12 Cl N3 O2 S2 c1ccc(cc1)....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 710 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
3 4LWC - 1XU C28 H18 Cl3 N3 O3 S c1cc(ccc1C....
4 4LUV Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
5 4LUO Kd = 580 uM 1DZ C17 H14 N2 O2 Cc1cccc(c1....
6 4IPH Kd = 5.01 uM 1FJ C17 H13 N3 O2 S3 Cc1cccc(c1....
7 4IJH Kd = 47 uM 1EJ C17 H9 Cl F N3 O2 S2 c1cc(ccc1c....
8 5E7N Kd = 30 uM 5KR C21 H17 Br N2 O5 S Cc1ccc(cc1....
9 4IJL Kd = 135 uM 1EK C18 H12 Cl N3 O2 S2 c1ccc(cc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 710 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
3 4LWC - 1XU C28 H18 Cl3 N3 O3 S c1cc(ccc1C....
4 4LUV Kd = 1400 uM 1XS C11 H6 Cl F O3 c1cc(c(cc1....
5 4LUO Kd = 580 uM 1DZ C17 H14 N2 O2 Cc1cccc(c1....
6 4IPH Kd = 5.01 uM 1FJ C17 H13 N3 O2 S3 Cc1cccc(c1....
7 4IJH Kd = 47 uM 1EJ C17 H9 Cl F N3 O2 S2 c1cc(ccc1c....
8 5E7N Kd = 30 uM 5KR C21 H17 Br N2 O5 S Cc1ccc(cc1....
9 4IJL Kd = 135 uM 1EK C18 H12 Cl N3 O2 S2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1EJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1EJ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1EJ; Similar ligands found: 18
No: Ligand Similarity coefficient
1 6UI 0.9305
2 EHL 0.8935
3 8PR 0.8869
4 19A 0.8849
5 DK2 0.8807
6 P4A 0.8774
7 29X 0.8769
8 COX 0.8717
9 460 0.8712
10 BZ8 0.8704
11 DYU 0.8692
12 20F 0.8653
13 21A 0.8636
14 2NK 0.8625
15 KKV 0.8607
16 CT5 0.8587
17 S0K 0.8576
18 6VX 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IPH; Ligand: 1FJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4iph.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IPH; Ligand: 1FJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4iph.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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