Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UL1 B:601;
A:601;
 Valid;
Valid;
 none;
none;
 submit data
281.351 C12 H11 N O3 S2 COc1c...
MG A:602;
B:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
MES A:603;
B:603;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
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: UL1; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 UL1 1 1
2 UKV 0.568965 0.906977
3 HV4 0.424242 0.787234
Similar Ligands (3D)
Ligand no: 1; Ligand: UL1; Similar ligands found: 160
No: Ligand Similarity coefficient
1 2QU 0.9253
2 AP6 0.9153
3 38E 0.9142
4 2QV 0.9138
5 RCM 0.9086
6 0XR 0.9080
7 OUA 0.9056
8 88R 0.9042
9 FER 0.9039
10 SQM 0.9026
11 P4T 0.9021
12 CZ0 0.9020
13 041 0.9012
14 7EH 0.9003
15 GJK 0.8988
16 PE2 0.8976
17 3RP 0.8961
18 ARJ 0.8946
19 UAY 0.8938
20 5NN 0.8931
21 ZSP 0.8923
22 92O 0.8918
23 EMF 0.8909
24 MUK 0.8906
25 XYP XYP 0.8904
26 5VU 0.8901
27 PIQ 0.8899
28 4FE 0.8891
29 DX2 0.8889
30 A9B 0.8889
31 XYS XYS 0.8883
32 ZYC 0.8877
33 3GX 0.8862
34 697 0.8861
35 H4B 0.8854
36 Q92 0.8847
37 7FZ 0.8844
38 MHB 0.8840
39 DE7 0.8831
40 CMG 0.8827
41 MR6 0.8824
42 272 0.8822
43 L2K 0.8816
44 833 0.8813
45 ERZ 0.8813
46 7G2 0.8802
47 6H2 0.8797
48 T07 0.8792
49 NOC 0.8791
50 28B 0.8790
51 NXB 0.8788
52 D64 0.8783
53 3D8 0.8781
54 VT3 0.8775
55 5AD 0.8771
56 GEN 0.8768
57 5E5 0.8766
58 0OP 0.8757
59 XYS XYP 0.8755
60 0FS 0.8750
61 JRO 0.8743
62 IDZ 0.8742
63 88X 0.8741
64 KF5 0.8739
65 2FD 0.8739
66 AOY 0.8736
67 U13 0.8734
68 CX6 0.8733
69 JF8 0.8732
70 MDR 0.8731
71 BZC 0.8730
72 1UZ 0.8726
73 27F 0.8722
74 HBI 0.8721
75 NE2 0.8721
76 B5A 0.8720
77 OUG 0.8719
78 0NJ 0.8719
79 F40 0.8716
80 GNG 0.8713
81 F18 0.8701
82 EAT 0.8700
83 H2B 0.8699
84 BMA BMA 0.8697
85 K8Y 0.8696
86 A63 0.8695
87 PCQ 0.8695
88 CDJ 0.8694
89 20D 0.8692
90 RGK 0.8692
91 YE6 0.8691
92 6DQ 0.8691
93 1EL 0.8690
94 FYR 0.8684
95 3L1 0.8682
96 NKI 0.8679
97 NU3 0.8677
98 OLU 0.8677
99 DFL 0.8676
100 BJ4 0.8675
101 1V1 0.8672
102 C4E 0.8672
103 9CE 0.8671
104 3Q0 0.8671
105 QR2 0.8669
106 9JT 0.8668
107 MFR 0.8664
108 8M5 0.8664
109 A51 0.8663
110 BIO 0.8662
111 AMR 0.8653
112 3F4 0.8653
113 BGC GAL 0.8652
114 LU2 0.8651
115 Q7U 0.8648
116 47V 0.8646
117 LR2 0.8646
118 4AU 0.8644
119 6ZW 0.8639
120 1UR 0.8636
121 A73 0.8636
122 MR4 0.8634
123 SGW 0.8631
124 4G2 0.8630
125 97K 0.8629
126 DHC 0.8628
127 4Z1 0.8619
128 1V0 0.8618
129 DSQ 0.8613
130 IIH 0.8609
131 KWB 0.8608
132 X48 0.8608
133 1V8 0.8605
134 0UL 0.8602
135 SZ5 0.8599
136 STV 0.8594
137 08C 0.8590
138 HFT 0.8583
139 25F 0.8581
140 MTA 0.8580
141 CL9 0.8577
142 THM 0.8575
143 6JP 0.8566
144 LFK 0.8559
145 9RM 0.8558
146 MR5 0.8557
147 F36 0.8557
148 S0D 0.8554
149 1UT 0.8554
150 DMB 0.8551
151 U19 0.8550
152 Q0K 0.8546
153 NOY BGC 0.8544
154 1XS 0.8540
155 4GU 0.8540
156 AV6 0.8537
157 3IP 0.8535
158 581 0.8534
159 ZRK 0.8530
160 5V7 0.8523
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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