Receptor
PDB id Resolution Class Description Source Keywords
6X1Y 2.35 Å EC: 7.-.-.- MRE11 DIMER IN COMPLEX WITH SMALL MOLECULE MODULATOR PFMI THERMOTOGA MARITIMA DNA REPAIR MRE11 THERMOPHILIC NUCLEASE DNA DOUBLE-STRAND BRREPAIR HYDROLASE
Ref.: FRAGMENT- AND STRUCTURE-BASED DRUG DISCOVERY FOR DE THERAPEUTIC AGENTS TARGETING THE DNA DAMAGE RESPONS PROG.BIOPHYS.MOL.BIOL. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MES B:801;
A:801;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
UKV A:802;
B:802;
 Valid;
Valid;
 none;
none;
 submit data
251.325 C11 H9 N O2 S2 COc1c...
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: UKV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 UKV 1 1
2 UL1 0.568965 0.906977
3 HV4 0.41791 0.860465
Similar Ligands (3D)
Ligand no: 1; Ligand: UKV; Similar ligands found: 159
No: Ligand Similarity coefficient
1 JWS 0.9254
2 L5D 0.9239
3 QKU 0.9185
4 9RM 0.9176
5 II4 0.9171
6 C0H 0.9141
7 L22 0.9116
8 RK4 0.9105
9 CZ0 0.9102
10 GNW 0.9096
11 38E 0.9069
12 ANC 0.9056
13 XEV 0.9051
14 DCZ 0.9041
15 4G2 0.9038
16 5TZ 0.9036
17 V2Z 0.9010
18 IQQ 0.9008
19 6J3 0.9006
20 Q4G 0.9005
21 MUK 0.9004
22 2QU 0.8999
23 WUB 0.8990
24 AVA 0.8985
25 9UL 0.8985
26 ZME 0.8985
27 4V2 0.8973
28 DNQ 0.8966
29 0RY 0.8964
30 QR2 0.8958
31 0FS 0.8953
32 6QF 0.8950
33 THM 0.8940
34 LLT 0.8931
35 HMD 0.8927
36 LL1 0.8924
37 H7S 0.8916
38 6ZW 0.8915
39 XDN XYP 0.8910
40 XYP XDN 0.8908
41 FER 0.8901
42 AV4 0.8900
43 TIA 0.8895
44 PE2 0.8894
45 U14 0.8886
46 1XS 0.8886
47 FQX 0.8883
48 BZE 0.8878
49 GJK 0.8876
50 GZ2 0.8868
51 CNI 0.8859
52 3Y7 0.8856
53 JRO 0.8856
54 78Y 0.8854
55 A5H 0.8854
56 D3G 0.8851
57 2D2 0.8841
58 ZEA 0.8840
59 5F8 0.8839
60 6PB 0.8837
61 3DT 0.8825
62 IA2 0.8824
63 BIK 0.8823
64 5FL 0.8809
65 HRM 0.8800
66 0LO 0.8793
67 N0Z 0.8793
68 VM1 0.8792
69 TCR 0.8786
70 9CE 0.8781
71 1VK 0.8780
72 CK2 0.8779
73 X11 0.8776
74 AMR 0.8774
75 1HR 0.8770
76 XIL 0.8757
77 MFR 0.8755
78 TRP 0.8755
79 KTW 0.8754
80 MXD 0.8753
81 78P 0.8752
82 H70 0.8751
83 3C5 0.8751
84 5E5 0.8751
85 EVO 0.8750
86 ESI 0.8750
87 SQM 0.8747
88 LSQ 0.8747
89 XI7 0.8729
90 NOC 0.8726
91 JY4 0.8724
92 LEL 0.8724
93 AUV 0.8721
94 LDC 0.8720
95 S1D 0.8708
96 3IL 0.8707
97 JSX 0.8705
98 DPT 0.8705
99 XYP AHR 0.8703
100 FRU GAL 0.8698
101 3D1 0.8694
102 F2W 0.8694
103 1AJ 0.8693
104 SZ7 0.8693
105 U19 0.8691
106 DAH 0.8691
107 RKV 0.8690
108 2UD 0.8689
109 BPY 0.8688
110 ENO 0.8687
111 KYN 0.8686
112 M5H 0.8683
113 EWG 0.8682
114 795 0.8678
115 MNX 0.8675
116 G6P 0.8661
117 B5A 0.8658
118 DXK 0.8653
119 4FF 0.8653
120 VBC 0.8650
121 X48 0.8650
122 3J8 0.8647
123 27M 0.8646
124 4GU 0.8645
125 X2M 0.8645
126 P4L 0.8640
127 6NZ 0.8636
128 ID8 0.8634
129 DUR 0.8634
130 G14 0.8633
131 GOE 0.8631
132 JF8 0.8629
133 4AU 0.8623
134 F40 0.8622
135 B21 0.8616
136 VXX 0.8615
137 3D8 0.8614
138 ZYC 0.8614
139 C0Y 0.8613
140 5E4 0.8611
141 AD3 0.8602
142 692 0.8602
143 BZJ 0.8590
144 MTA 0.8589
145 AN3 0.8585
146 JGB 0.8579
147 0XT 0.8569
148 TH4 0.8567
149 M6P 0.8561
150 7G2 0.8555
151 MHB 0.8551
152 N7I 0.8547
153 TZM 0.8540
154 IDZ 0.8534
155 LR2 0.8533
156 GWD 0.8531
157 3VQ 0.8531
158 XCG 0.8528
159 272 0.8515
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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