Receptor
PDB id Resolution Class Description Source Keywords
4luz 1.9 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 DNA BINDING PROTEIN-INCOMPLEX
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
1XT A:201;
Valid;
none;
Kd = 20 uM
494.495 C29 H22 N2 O6 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 257 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 1400 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 > 2000 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 222 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 1400 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 > 2000 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 185 families.
1 4LUZ Kd = 20 uM 1XT C29 H22 N2 O6 Cc1cccc(c1....
2 4LW1 Kd = 1400 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 > 2000 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
Ligand no: 1; Ligand: 1XT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1XT 1 1
2 1DZ 0.505882 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IPH; Ligand: 1FJ; Similar sites found: 83
This union binding pocket(no: 1) in the query (biounit: 4iph.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DSU BZI 0.00201 0.46909 None
2 2BOS GLA GAL GLC 0.001164 0.45632 None
3 2BOS GLA GAL 0.001062 0.4563 None
4 1UPR 4IP 0.004567 0.45306 None
5 1EPB REA 0.006493 0.4173 None
6 1M5B BN1 0.02771 0.41661 None
7 1GT4 UNA 0.008108 0.41284 None
8 4MTI 2DX 0.02608 0.41004 None
9 4XMF HSM 0.02054 0.40815 None
10 1QD0 RR6 0.0182 0.4073 None
11 2ZHL NAG GAL GAL NAG 0.0157 0.40664 None
12 4CQK PIO 0.02821 0.40656 None
13 5HZX 2GE 0.02436 0.40098 None
14 4X5S AZM 0.005277 0.44496 1.62602
15 1IF7 SBR 0.00896 0.43466 1.62602
16 1YFS ALA 0.02023 0.41225 1.62602
17 4MNS 2AX 0.005191 0.42302 2.43902
18 4LH7 1X8 0.01979 0.41803 2.43902
19 1OUK 084 0.02845 0.41447 2.43902
20 4OCT AKG 0.01897 0.40641 2.43902
21 2BVE PH5 0.001797 0.47982 2.52101
22 4KBA 1QM 0.003368 0.44862 3.25203
23 2D24 XYS XYS 0.008722 0.43857 3.25203
24 5LN8 GAL 0.0103 0.42053 3.25203
25 5E89 TD2 0.01532 0.40003 3.25203
26 5M6N 7H9 0.03537 0.40046 3.38983
27 3AJ6 NGA 0.005343 0.44705 4.06504
28 2W5P CL8 0.008868 0.43402 4.06504
29 4IAW LIZ 0.006157 0.43069 4.06504
30 1FHX 4IP 0.03088 0.40358 4.06504
31 2R0D 4IP 0.03431 0.40116 4.06504
32 5FU3 BGC BGC BGC 0.003649 0.45455 4.87805
33 3V8S 0HD 0.009341 0.40999 4.87805
34 1FAO 4IP 0.02952 0.40462 4.87805
35 3E0M SER HIS MET ALA GLU ILE 0.02711 0.40248 4.87805
36 3PUR 2HG 0.03741 0.40061 4.87805
37 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.008696 0.40454 5.30973
38 4WVW SLT 0.004843 0.43745 5.69106
39 2XMY CDK 0.006565 0.42841 5.69106
40 3KRR DQX 0.008895 0.42181 5.69106
41 5T7I LAT NAG GAL 0.01586 0.41937 5.69106
42 1SU2 ATP 0.0006977 0.40401 5.69106
43 5DEY 59T 0.01697 0.40291 5.69106
44 4GYI ADP 0.01979 0.40174 5.69106
45 4IMO PWZ 0.005505 0.43974 6.50407
46 1UNQ 4IP 0.01004 0.43115 6.50407
47 4MJ0 SIA SIA 0.01525 0.42229 6.50407
48 4X17 SIA 0.008427 0.41579 6.50407
49 4X17 SIA SIA 0.012 0.41231 6.50407
50 5T96 79J 0.02463 0.40896 6.50407
51 1TZD ADP 0.03591 0.4053 6.50407
52 2GU8 796 0.02049 0.40077 6.50407
53 4ITH RCM 0.004987 0.40855 7.31707
54 5KEW 6SB 0.02609 0.4089 7.44681
55 2G30 ALA ALA PHE 0.000007356 0.63967 8.13008
56 4Z3E GAL NGA GLA BGC GAL 0.02762 0.40745 8.13008
57 4OPC FDA 0.04639 0.40387 8.13008
58 2R5V HHH 0.02119 0.4003 8.13008
59 3LXN MI1 0.008965 0.40076 8.94309
60 1BHX ASP PHE GLU GLU ILE 0.004509 0.43739 9.52381
61 2X4Z X4Z 0.001672 0.43027 9.7561
62 5AIG VPR 0.02759 0.40209 9.7561
63 1GPM AMP 0.03528 0.40026 9.7561
64 5HCY 60D 0.008592 0.40903 10.5691
65 4AZT LY2 0.02098 0.40422 10.5691
66 2CM4 RCL 0.002131 0.40391 10.5691
67 4K55 H6P 0.0007386 0.48086 12.1951
68 2VDF OCT 0.00514 0.45873 12.1951
69 2YNE NHW 0.04244 0.40058 12.1951
70 2YNE YNE 0.04244 0.40058 12.1951
71 1Y7P RIP 0.000215 0.47774 13.0081
72 2ZWS PLM 0.02369 0.42262 13.0081
73 2D6M LBT 0.01115 0.40222 13.8211
74 2XXP DSL 0.02353 0.40636 14.6341
75 2OVD DAO 0.02951 0.40655 15.4472
76 4OUJ LBT 0.0123 0.40958 16.2602
77 4MA6 28E 0.02392 0.40943 16.2602
78 5EW9 5VC 0.001783 0.47148 17.0732
79 5MUA GAL 0.002912 0.45183 17.0732
80 1IA9 ANP 0.008053 0.40602 17.0732
81 5EOB 5QQ 0.01221 0.40998 23.5772
82 3BWR GAL NGA SIA GAL BGC 0.03256 0.40236 24.3902
83 4O12 2QG 0.02215 0.42468 28.4553
Pocket No.: 2; Query (leader) PDB : 4IPH; Ligand: 1FJ; 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: 4iph.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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