Receptor
PDB id Resolution Class Description Source Keywords
5MZG 1.85 Å EC: 3.6.1.55 CRYSTAL STRUCTURE OF MOUSE MTH1 IN COMPLEX WITH TH588 MUS MUSCULUS INHIBITOR COMPLEX HYDROLASE
Ref.: CRYSTAL STRUCTURES AND INHIBITOR INTERACTIONS OF MO DOG MTH1 REVEAL SPECIES-SPECIFIC DIFFERENCES IN AFF BIOCHEMISTRY V. 57 593 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:202;
A:202;
B:203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SCN A:203;
A:204;
B:204;
B:205;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
58.082 C N S C(#N)...
2GE B:201;
A:201;
Valid;
Valid;
none;
none;
ic50 = 138 nM
295.167 C13 H12 Cl2 N4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6EHH 2.4 Å EC: 3.6.1.55 CRYSTAL STRUCTURE OF MOUSE MTH1 MUTANT L116M WITH INHIBITOR MUS MUSCULUS INHIBITOR MUTANT MTH1 MOUSE HYDROLASE
Ref.: CRYSTAL STRUCTURES AND INHIBITOR INTERACTIONS OF MO DOG MTH1 REVEAL SPECIES-SPECIFIC DIFFERENCES IN AFF BIOCHEMISTRY V. 57 593 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
4 6US4 ic50 = 13 nM GN6 C12 H8 Cl2 N4 c1cc(c(c(c....
5 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
6 5ANW Kd = 0.003 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
7 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
8 5ANV Kd = 0.0005 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
9 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
10 6AA4 ic50 = 0.47 uM MKS C24 H26 O6 CC(=CCc1c(....
11 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
13 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
14 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
15 6US3 ic50 = 81 nM 8JF C18 H17 N3 O Cc1cccc(c1....
16 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
17 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
18 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
19 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
20 6F20 Kd = 49.5 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
21 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
22 5ANU Kd = 0.0004 uM 58T C17 H19 N5 O4 CNc1c2c3nc....
23 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
24 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
25 5FSM Kd > 40 uM N91 C10 H11 N3 O CC(=O)Nc1c....
26 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
27 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
28 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
29 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
30 5FSN Kd = 1.7 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
31 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
32 5FSO Kd = 0.81 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
33 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
34 6AA5 ic50 = 0.052 uM MKU C24 H26 O6 CC(=CCc1c2....
35 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
36 5ANT Kd = 0.44 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
37 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
38 6US2 Ki = 5.2 pM S3O C18 H21 N3 O Cc1cccc(c1....
39 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
40 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
41 5FSL Kd = 24 uM UAN C7 H9 N5 O CNC1=Nc2c(....
42 6QVO - 6MA C11 H16 N5 O6 P CNc1c2c(nc....
43 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
44 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6EHH ic50 = 32 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
2 5MZG ic50 = 138 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
3 5MZE - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
4 6US4 ic50 = 13 nM GN6 C12 H8 Cl2 N4 c1cc(c(c(c....
5 4C9X Kd = 48 nM VHS C21 H22 Cl2 F N5 O C[C@@H](c1....
6 5ANW Kd = 0.003 uM 9CQ C18 H18 N4 O CN(C)C(=O)....
7 6F23 ic50 = 0.005 uM C8Z C17 H17 N3 c1ccc(cc1)....
8 5ANV Kd = 0.0005 uM RGJ C19 H17 Cl F N3 O3 CNC(=O)c1c....
9 4N1T ic50 = 0.8 nM 2GD C11 H10 Cl2 N4 CNc1cc(nc(....
10 6AA4 ic50 = 0.47 uM MKS C24 H26 O6 CC(=CCc1c(....
11 5WS7 - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
12 3ZR0 - 8OG C10 H14 N5 O8 P C1[C@@H]([....
13 6ILI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
14 5NGS ic50 = 170 nM 8WW C13 H13 N5 S c1ccc(cc1)....
15 6US3 ic50 = 81 nM 8JF C18 H17 N3 O Cc1cccc(c1....
16 4C9W Kd = 781 nM VGH C21 H22 Cl2 F N5 O C[C@H](c1c....
17 5GHJ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
18 5GHI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
19 5NHY ic50 = 2.3 nM 8XT C15 H20 N4 O2 CCNC(=O)c1....
20 6F20 Kd = 49.5 uM C9E C10 H10 N2 O2 CCOC(=O)c1....
21 5GHQ - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
22 5ANU Kd = 0.0004 uM 58T C17 H19 N5 O4 CNc1c2c3nc....
23 4N1U ic50 = 5 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
24 6F22 ic50 = 0.002 uM C9B C16 H16 N4 O c1ccc(cc1)....
25 5FSM Kd > 40 uM N91 C10 H11 N3 O CC(=O)Nc1c....
26 5NGR ic50 = 24 uM 8WT C6 H7 N5 S CSc1[nH]c2....
27 5OTM - 6OG C11 H16 N5 O7 P COc1c2c(nc....
28 6F1X ic50 = 0.02 uM C9Q C16 H14 Cl N3 O CCNC(=O)c1....
29 5ANS ic50 = 2.056 uM RX8 C17 H22 N4 O2 CCOCc1nc2c....
30 5FSN Kd = 1.7 uM 6Q3 C8 H13 N3 O2 Cc1cc(nc(n....
31 5GHO - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
32 5FSO Kd = 0.81 uM S76 C5 H7 N3 O2 CNC1=CC(=O....
33 5FSK - H6Y C10 H16 N5 O14 P3 c1nc(c2c(n....
34 6AA5 ic50 = 0.052 uM MKU C24 H26 O6 CC(=CCc1c2....
35 5GHN - 6U4 C10 H16 N5 O13 P3 C1[C@@H]([....
36 5ANT Kd = 0.44 uM RJE C16 H19 N5 O3 CNc1c2c(nc....
37 5FSI - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
38 6US2 Ki = 5.2 pM S3O C18 H21 N3 O Cc1cccc(c1....
39 5GHM - 8DG C10 H16 N5 O14 P3 C1[C@@H]([....
40 5NGT - 8WZ C12 H10 N2 O2 Cc1cc(c2c(....
41 5FSL Kd = 24 uM UAN C7 H9 N5 O CNC1=Nc2c(....
42 6QVO - 6MA C11 H16 N5 O6 P CNc1c2c(nc....
43 5HZX ic50 = 2.8 nM 2GE C13 H12 Cl2 N4 c1cc(c(c(c....
44 5OTN - 6OG C11 H16 N5 O7 P COc1c2c(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2GE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2GE 1 1
2 2GD 0.649123 0.860465
Similar Ligands (3D)
Ligand no: 1; Ligand: 2GE; Similar ligands found: 233
No: Ligand Similarity coefficient
1 B2T 0.9244
2 36Z 0.9206
3 6KN 0.9108
4 40N 0.9108
5 CU8 0.9077
6 3C5 0.9076
7 E42 0.9069
8 UMP 0.9052
9 6QT 0.9049
10 SNJ 0.9033
11 Q4G 0.9028
12 4ZK 0.9016
13 YE6 0.9009
14 K6B 0.9008
15 6JO 0.9002
16 K6N 0.8999
17 DIF 0.8997
18 LNN 0.8997
19 I0D 0.8994
20 Q8D 0.8976
21 IQQ 0.8970
22 EZN 0.8966
23 TI7 0.8965
24 1V4 0.8964
25 XEV 0.8957
26 UN3 0.8949
27 AV7 0.8948
28 8HH 0.8946
29 S2X 0.8940
30 L5D 0.8933
31 1V3 0.8931
32 43J 0.8929
33 Q8G 0.8927
34 C5P 0.8926
35 6DE 0.8923
36 6JM 0.8923
37 ZAS 0.8921
38 FX5 0.8921
39 K8W 0.8920
40 EP4 0.8919
41 6HW 0.8918
42 7G2 0.8913
43 AED 0.8910
44 DDC 0.8910
45 HHB 0.8906
46 DCM 0.8904
47 C9Q 0.8901
48 9CE 0.8896
49 WVV 0.8896
50 272 0.8894
51 T7O 0.8878
52 0UL 0.8876
53 IMP 0.8875
54 QKU 0.8875
55 581 0.8873
56 D5M 0.8872
57 AMP 0.8871
58 P4L 0.8870
59 AUV 0.8869
60 U 0.8868
61 3DE 0.8868
62 F40 0.8859
63 TMP 0.8854
64 AZZ 0.8852
65 ZAR 0.8847
66 FSE 0.8847
67 HKK 0.8847
68 NIF 0.8846
69 HH6 0.8845
70 TDH 0.8843
71 UFP 0.8842
72 7L4 0.8842
73 U5P 0.8842
74 MTA 0.8840
75 QBT 0.8840
76 AS 0.8840
77 EFX 0.8835
78 D25 0.8832
79 205 0.8831
80 7VF 0.8830
81 DFV 0.8829
82 LOX XYP 0.8820
83 39R 0.8817
84 FL8 0.8811
85 AVA 0.8809
86 M0Y 0.8807
87 2XY 0.8804
88 15Q 0.8804
89 MT6 0.8804
90 KOM 0.8804
91 NKI 0.8802
92 BXZ 0.8794
93 5C1 0.8791
94 KCH 0.8788
95 K4T 0.8785
96 7G1 0.8781
97 NWQ 0.8780
98 77X 0.8775
99 VBC 0.8773
100 5F8 0.8771
101 J84 0.8770
102 JSX 0.8770
103 1ER 0.8769
104 LWS 0.8768
105 9XZ 0.8766
106 5P3 0.8765
107 5IU 0.8762
108 S1D 0.8761
109 P9I 0.8760
110 XYP XIM 0.8759
111 90M 0.8755
112 LMS 0.8754
113 28A 0.8753
114 5KN 0.8752
115 6PB 0.8751
116 20D 0.8749
117 9K2 0.8748
118 FCW 0.8747
119 6DQ 0.8746
120 7M2 0.8746
121 25O 0.8744
122 25F 0.8739
123 GG5 0.8737
124 EAJ 0.8734
125 6XC 0.8734
126 KWV 0.8734
127 AV4 0.8733
128 UP6 0.8732
129 A73 0.8724
130 AOC 0.8721
131 45A 0.8720
132 U3P 0.8716
133 FHI 0.8713
134 43G 0.8708
135 1SF 0.8708
136 A3N 0.8707
137 4E5 0.8706
138 JVB 0.8706
139 5FL 0.8704
140 TKW 0.8704
141 SNB 0.8704
142 O9Q 0.8702
143 60L 0.8701
144 1ZC 0.8700
145 0MB 0.8699
146 4RV 0.8697
147 6J3 0.8696
148 1XS 0.8696
149 XZ8 0.8696
150 3GX 0.8694
151 M8Q 0.8694
152 NFG 0.8694
153 3AD 0.8694
154 VM7 0.8692
155 1V1 0.8691
156 VJJ 0.8690
157 PSU 0.8689
158 WLH 0.8689
159 U6M 0.8689
160 ADN 0.8688
161 43S 0.8684
162 1V8 0.8684
163 ZO0 0.8683
164 FNU 0.8682
165 67B 0.8681
166 BMQ 0.8679
167 5DE 0.8678
168 51Y 0.8675
169 KW7 0.8675
170 PZB 0.8673
171 A4G 0.8672
172 7M5 0.8672
173 TCC 0.8671
174 C 0.8669
175 BMP 0.8669
176 1FL 0.8668
177 T3S 0.8663
178 CMZ 0.8662
179 DXK 0.8662
180 103 0.8662
181 5FD 0.8662
182 683 0.8650
183 LU2 0.8648
184 NE1 0.8647
185 X29 0.8646
186 LUR 0.8646
187 7DE 0.8645
188 69W 0.8644
189 VAO 0.8644
190 MLO 0.8643
191 2AM 0.8642
192 AVX 0.8639
193 LI7 0.8638
194 1Q2 0.8638
195 5UH 0.8637
196 57D 0.8633
197 XYP XYP 0.8633
198 AJ4 0.8633
199 CAR 0.8632
200 6HV 0.8626
201 3QI 0.8621
202 MIL 0.8621
203 X6P 0.8616
204 6HZ 0.8614
205 28B 0.8612
206 NUP 0.8610
207 Z16 0.8609
208 3WL 0.8603
209 PBQ 0.8602
210 ABJ 0.8602
211 S0J 0.8598
212 ZY5 0.8597
213 BXS 0.8595
214 U4J 0.8578
215 XMP 0.8573
216 1TM 0.8571
217 TLF 0.8570
218 FT3 0.8569
219 WOE 0.8568
220 T21 0.8557
221 QUE 0.8553
222 7NU 0.8544
223 RF2 0.8543
224 79W 0.8543
225 22M 0.8540
226 MQS 0.8535
227 5GP 0.8529
228 2QU 0.8527
229 AIR 0.8527
230 PY1 0.8522
231 ID8 0.8521
232 5V5 0.8519
233 II4 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6EHH; Ligand: 2GE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6ehh.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6EHH; Ligand: 2GE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6ehh.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6EHH; Ligand: 2GE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6ehh.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6EHH; Ligand: 2GE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6ehh.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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