Receptor
PDB id Resolution Class Description Source Keywords
4LUO 1.54 Å NON-ENZYME: TRANSCRIPT_TRANSLATE FRAGMENT-BASED DISCOVERY OF A POTENT INHIBITOR OF REPLICATIO A PROTEIN-PROTEIN INTERACTIONS HOMO SAPIENS OB-FOLD PROTEIN-PROTEIN INTERACTION PROTEIN BINDING
Ref.: DISCOVERY OF A POTENT INHIBITOR OF REPLICATION PROT PROTEIN-PROTEIN INTERACTIONS USING A FRAGMENT-LINKI APPROACH. J.MED.CHEM. V. 56 9242 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DZ A:202;
A:201;
 Valid;
Valid;
 none;
none;
 Kd = 580 uM
278.305 C17 H14 N2 O2 Cc1cc...
View in 3D viewer
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: 1DZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1DZ 1 1
2 1XT 0.505882 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: 1DZ; Similar ligands found: 35
No: Ligand Similarity coefficient
1 KLB 0.9558
2 GOH 0.9293
3 1ZQ 0.9158
4 2RN 0.9094
5 FRZ 0.9087
6 KDK 0.9075
7 580 0.9043
8 5G5 0.9034
9 M2N 0.9017
10 K92 0.9013
11 T4E 0.8996
12 LM3 0.8982
13 K6Z 0.8968
14 7G5 0.8953
15 LZL 0.8946
16 57Q 0.8935
17 YGL 0.8924
18 VX3 0.8917
19 FPH 0.8916
20 5G7 0.8906
21 5DJ 0.8847
22 M4V 0.8844
23 YJD 0.8840
24 UIH 0.8828
25 9GZ 0.8809
26 K6T 0.8792
27 5G4 0.8769
28 KB8 0.8749
29 5G3 0.8728
30 TPF 0.8702
31 EVU 0.8660
32 7FL 0.8633
33 QVK 0.8631
34 5J2 0.8611
35 18F 0.8610
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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