Receptor
PDB id Resolution Class Description Source Keywords
6asc 2.15 Å EC: 7.-.-.- MRE11 DIMER IN COMPLEX WITH ENDONUCLEASE INHIBITOR PFM04 THERMOTOGA MARITIMA DNA REPAIR MRE11 THERMOPHILIC NUCLEASE DNA DOUBLE-STRAND BREHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: TARGETING ALLOSTERY WITH AVATARS TO DESIGN INHIBITO ASSESSED BY CELL ACTIVITY: DISSECTING MRE11 ENDO- A EXONUCLEASE ACTIVITIES. METH. ENZYMOL. V. 601 205 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN B:401;
A:402;
A:401;
B:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
BU7 A:403;
B:403;
 Valid;
Valid;
 none;
none;
 submit data
293.404 C14 H15 N O2 S2 CCCCN...
EDO B:404;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: BU7; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BU7 1 1
2 2Q0 0.627119 0.867925
3 2PW 0.546875 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: BU7; Similar ligands found: 103
No: Ligand Similarity coefficient
1 3Q0 0.9237
2 K8W 0.9175
3 7G2 0.9128
4 YL3 0.9055
5 KMP 0.9036
6 20D 0.9031
7 DFL 0.9021
8 ROL 0.9019
9 O9Q 0.9016
10 0H5 0.9010
11 SU9 0.8985
12 AGI 0.8985
13 1AV 0.8981
14 8HH 0.8977
15 O9Z 0.8977
16 O9T 0.8969
17 27F 0.8968
18 SAK 0.8967
19 SZ5 0.8942
20 1V1 0.8938
21 LI7 0.8930
22 1UZ 0.8924
23 MT6 0.8922
24 3F4 0.8918
25 8M5 0.8910
26 6FX 0.8902
27 UUL 0.8893
28 A63 0.8881
29 LU2 0.8881
30 25F 0.8880
31 ZRL 0.8868
32 MRI 0.8867
33 1UR 0.8866
34 NU3 0.8861
35 1UT 0.8858
36 1V8 0.8849
37 6NZ 0.8849
38 A73 0.8846
39 6TJ 0.8840
40 RGK 0.8833
41 08C 0.8831
42 G2V 0.8826
43 K4T 0.8819
44 QUE 0.8812
45 MR6 0.8810
46 IK1 0.8809
47 P4T 0.8807
48 A9B 0.8806
49 397 0.8803
50 3WL 0.8799
51 O53 0.8792
52 QC1 0.8790
53 NKI 0.8788
54 ZRK 0.8782
55 MHB 0.8780
56 6BK 0.8771
57 97K 0.8764
58 91F 0.8747
59 1V0 0.8743
60 BRY 0.8741
61 LZ7 0.8741
62 6JP 0.8730
63 M3W 0.8729
64 UAY 0.8724
65 STL 0.8720
66 62D 0.8714
67 AV6 0.8712
68 SGW 0.8704
69 MYC 0.8704
70 245 0.8700
71 FSE 0.8700
72 CFK 0.8697
73 HKK 0.8682
74 C4E 0.8667
75 BJ4 0.8662
76 GEN 0.8661
77 BUX 0.8651
78 8G6 0.8648
79 0SY 0.8640
80 F18 0.8638
81 DN8 0.8631
82 NAR 0.8626
83 F36 0.8625
84 4UB 0.8622
85 MMJ 0.8621
86 U13 0.8621
87 34L 0.8621
88 P4L 0.8616
89 W2E 0.8608
90 NIF 0.8607
91 DQH 0.8605
92 1R5 0.8594
93 01I 0.8585
94 HWB 0.8584
95 907 0.8576
96 JCQ 0.8574
97 4CN 0.8563
98 38E 0.8560
99 BVB 0.8550
100 1V3 0.8542
101 QR2 0.8535
102 2PV 0.8534
103 KC6 0.8518
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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