Receptor
PDB id Resolution Class Description Source Keywords
4O24 2.3 Å EC: 7.-.-.- DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DIRECTED BY MRE11 NUCLEASE ACTIVITIES THERMOTOGA MARITIMA DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR THERMOPHILIC MRE11NUCLEASE DNA REPAIR DNA DOUBLE-STRAND BREAK REPAIR DNA BIPROTEIN-INHIBITOR COMPLEX
Ref.: DNA DOUBLE-STRAND BREAK REPAIR PATHWAY CHOICE IS DI DISTINCT MRE11 NUCLEASE ACTIVITIES. MOL.CELL V. 53 7 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:402;
A:403;
B:402;
B:403;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
2Q0 B:401;
A:401;
 Valid;
Valid;
 none;
none;
 submit data
293.404 C14 H15 N O2 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6X1Z 1.9 Å EC: 7.-.-.- MRE11 DIMER IN COMPLEX WITH SMALL MOLECULE MODULATOR PFMJ THERMOTOGA MARITIMA DNA REPAIR MRE11 THERMOPHILIC NUCLEASE DNA DOUBLE-STRAND BRREPAIR HYDROLASE HYDROLASE-INHIBITOR COMPLEX
Ref.: FRAGMENT- AND STRUCTURE-BASED DRUG DISCOVERY FOR DE THERAPEUTIC AGENTS TARGETING THE DNA DAMAGE RESPONS PROG.BIOPHYS.MOL.BIOL. 2020
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4O24 - 2Q0 C14 H15 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 6X1Z - UL1 C12 H11 N O3 S2 COc1ccc(cc....
4 4O4K - 2PK C10 H8 N2 O2 S [H]/N=C1/N....
5 6X1Y - UKV C11 H9 N O2 S2 COc1cccc(c....
6 4O5G - 2PV C10 H9 N3 O S [H]/N=C1/N....
7 4O43 - 2PW C14 H15 N O2 S2 CC[C@@H](C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4O24 - 2Q0 C14 H15 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 6X1Z - UL1 C12 H11 N O3 S2 COc1ccc(cc....
4 4O4K - 2PK C10 H8 N2 O2 S [H]/N=C1/N....
5 6X1Y - UKV C11 H9 N O2 S2 COc1cccc(c....
6 4O5G - 2PV C10 H9 N3 O S [H]/N=C1/N....
7 4O43 - 2PW C14 H15 N O2 S2 CC[C@@H](C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4O24 - 2Q0 C14 H15 N O2 S2 CC(C)CN1C(....
2 6ASC - BU7 C14 H15 N O2 S2 CCCCN1C(=O....
3 6X1Z - UL1 C12 H11 N O3 S2 COc1ccc(cc....
4 4O4K - 2PK C10 H8 N2 O2 S [H]/N=C1/N....
5 6X1Y - UKV C11 H9 N O2 S2 COc1cccc(c....
6 4O5G - 2PV C10 H9 N3 O S [H]/N=C1/N....
7 4O43 - 2PW C14 H15 N O2 S2 CC[C@@H](C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2Q0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2Q0 1 1
2 BU7 0.627119 0.867925
3 2PW 0.564516 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: 2Q0; Similar ligands found: 88
No: Ligand Similarity coefficient
1 A63 0.9010
2 SZ5 0.8993
3 DFL 0.8959
4 RGK 0.8956
5 20D 0.8955
6 3F4 0.8936
7 P4T 0.8910
8 TYP 0.8903
9 27F 0.8899
10 G2V 0.8898
11 LI7 0.8893
12 1V8 0.8889
13 GEN 0.8888
14 1UZ 0.8878
15 1V1 0.8871
16 91F 0.8868
17 A9B 0.8863
18 UAY 0.8861
19 397 0.8849
20 08C 0.8849
21 1UT 0.8847
22 8M5 0.8840
23 S45 0.8834
24 92O 0.8827
25 7EL 0.8827
26 QC1 0.8826
27 NKI 0.8826
28 O53 0.8822
29 1UR 0.8810
30 97K 0.8808
31 25F 0.8797
32 MHB 0.8791
33 6BK 0.8788
34 A64 0.8777
35 A73 0.8769
36 697 0.8767
37 1V4 0.8758
38 HDI 0.8750
39 1V0 0.8749
40 AGI 0.8741
41 SYD 0.8738
42 E9L 0.8733
43 0NJ 0.8714
44 CDJ 0.8714
45 4DE 0.8703
46 M3W 0.8703
47 SQG 0.8702
48 BFL 0.8692
49 AV6 0.8691
50 29F 0.8690
51 F40 0.8682
52 C4E 0.8680
53 5ER 0.8676
54 VT3 0.8668
55 XAV 0.8667
56 LC1 0.8666
57 1V3 0.8665
58 GJB 0.8658
59 P4L 0.8657
60 F36 0.8657
61 06R 0.8656
62 2PV 0.8650
63 613 0.8649
64 5TT 0.8647
65 H2W 0.8647
66 BXS 0.8635
67 EES 0.8628
68 F18 0.8628
69 0SY 0.8625
70 JCQ 0.8624
71 38E 0.8623
72 O9Z 0.8620
73 W8L 0.8619
74 U13 0.8616
75 122 0.8607
76 6SD 0.8602
77 4CN 0.8601
78 N5B 0.8600
79 6P3 0.8593
80 ZRK 0.8590
81 TID 0.8576
82 HUL 0.8574
83 NU3 0.8567
84 GN5 0.8549
85 YZ9 0.8548
86 KMP 0.8539
87 6WL 0.8525
88 W2E 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6X1Z; Ligand: UL1; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6x1z.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 3.05677
Pocket No.: 2; Query (leader) PDB : 6X1Z; Ligand: UL1; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6x1z.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 3.05677
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