Receptor
PDB id Resolution Class Description Source Keywords
4RFR 1.5 Å EC: 1.14.11.- COMPLEX STRUCTURE OF ALKB/RHEIN ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX DEMETHYLATION ALKB FAMILY JELLYFOLD DEMETHYLASE NUCLEIC ACID BINDING NUCLEUS OXIDOREDUINHIBITOR COMPLEX
Ref.: RHEIN INHIBITS ALKB REPAIR ENZYMES AND SENSITIZES C METHYLATED DNA DAMAGE. J.BIOL.CHEM. V. 291 11083 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN B:302;
 Part of Protein;
 none;
 submit data
54.938 Mn [Mn+2...
RHN B:301;
 Valid;
 none;
 Kd = 0.29 uM
284.22 C15 H8 O6 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RFR 1.5 Å EC: 1.14.11.- COMPLEX STRUCTURE OF ALKB/RHEIN ESCHERICHIA COLI PROTEIN-INHIBITOR COMPLEX DEMETHYLATION ALKB FAMILY JELLYFOLD DEMETHYLASE NUCLEIC ACID BINDING NUCLEUS OXIDOREDUINHIBITOR COMPLEX
Ref.: RHEIN INHIBITS ALKB REPAIR ENZYMES AND SENSITIZES C METHYLATED DNA DAMAGE. J.BIOL.CHEM. V. 291 11083 2016
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3T4V ic50 = 0.5 uM MD3 C16 H15 N O5 S c1ccc2cc(c....
2 3T4H ic50 = 5.2 uM MD5 C12 H12 N2 O7 S c1cc(cc(c1....
3 2FD8 - DT MA7 DT n/a n/a
4 6YPV - AKG C5 H6 O5 C(CC(=O)O)....
5 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
7 2FDF - DT MA7 DT n/a n/a
8 2FDH - DT MA7 DT n/a n/a
9 3I2O - DT MA7 DT n/a n/a
10 2FDK - DT MA7 DT n/a n/a
11 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
12 3I49 - DT ME6 DT n/a n/a
13 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
14 3I3M - DT ME6 DT n/a n/a
15 6Y0Q - AKG C5 H6 O5 C(CC(=O)O)....
16 2FDI - DT MA7 DT n/a n/a
17 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3T4V ic50 = 0.5 uM MD3 C16 H15 N O5 S c1ccc2cc(c....
2 3T4H ic50 = 5.2 uM MD5 C12 H12 N2 O7 S c1cc(cc(c1....
3 2FD8 - DT MA7 DT n/a n/a
4 6YPV - AKG C5 H6 O5 C(CC(=O)O)....
5 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
7 2FDF - DT MA7 DT n/a n/a
8 2FDH - DT MA7 DT n/a n/a
9 3I2O - DT MA7 DT n/a n/a
10 2FDK - DT MA7 DT n/a n/a
11 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
12 3I49 - DT ME6 DT n/a n/a
13 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
14 3I3M - DT ME6 DT n/a n/a
15 6Y0Q - AKG C5 H6 O5 C(CC(=O)O)....
16 2FDI - DT MA7 DT n/a n/a
17 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3T4V ic50 = 0.5 uM MD3 C16 H15 N O5 S c1ccc2cc(c....
2 3T4H ic50 = 5.2 uM MD5 C12 H12 N2 O7 S c1cc(cc(c1....
3 2FD8 - DT MA7 DT n/a n/a
4 6YPV - AKG C5 H6 O5 C(CC(=O)O)....
5 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
7 2FDF - DT MA7 DT n/a n/a
8 2FDH - DT MA7 DT n/a n/a
9 3I2O - DT MA7 DT n/a n/a
10 2FDK - DT MA7 DT n/a n/a
11 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
12 3I49 - DT ME6 DT n/a n/a
13 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
14 3I3M - DT ME6 DT n/a n/a
15 6Y0Q - AKG C5 H6 O5 C(CC(=O)O)....
16 2FDI - DT MA7 DT n/a n/a
17 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RHN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RHN 1 1
2 OAL 0.446154 0.821429
Similar Ligands (3D)
Ligand no: 1; Ligand: RHN; Similar ligands found: 218
No: Ligand Similarity coefficient
1 8SK 0.9533
2 AQN 0.9515
3 NOM 0.9493
4 SDN 0.9448
5 1EL 0.9432
6 5XL 0.9389
7 EMO 0.9383
8 AZN 0.9300
9 19E 0.9289
10 9TF 0.9264
11 E1K 0.9259
12 QNM 0.9228
13 18E 0.9218
14 B2E 0.9177
15 1TJ 0.9171
16 1YL 0.9161
17 M3F 0.9133
18 IXM 0.9130
19 1DR 0.9125
20 EQU 0.9122
21 ADL 0.9122
22 DX7 0.9119
23 TXQ 0.9115
24 UN9 0.9086
25 LFN 0.9072
26 KMP 0.9071
27 REF 0.9063
28 CUE 0.9063
29 EST 0.9055
30 4HG 0.9054
31 NRA 0.9053
32 6TJ 0.9050
33 3WL 0.9050
34 DX2 0.9046
35 CX6 0.9028
36 J3Z 0.9026
37 PQQ 0.9020
38 HRM 0.9004
39 Q0K 0.8992
40 E6Q 0.8988
41 FXE 0.8983
42 801 0.8982
43 IQZ 0.8970
44 WG8 0.8969
45 39Z 0.8968
46 BRY 0.8955
47 LUM 0.8948
48 JRO 0.8947
49 120 0.8945
50 9CE 0.8945
51 5WT 0.8942
52 2WU 0.8939
53 KU1 0.8937
54 ITE 0.8931
55 HC8 0.8929
56 BMZ 0.8923
57 1WO 0.8919
58 57D 0.8916
59 BGC BGC 0.8915
60 CR4 0.8914
61 ZSP 0.8909
62 OTA 0.8908
63 AGI 0.8906
64 609 0.8904
65 WS6 0.8903
66 2AN 0.8902
67 CLI 0.8900
68 68C 0.8898
69 LIG 0.8897
70 2V4 0.8884
71 3UG 0.8883
72 DY9 0.8880
73 NKH 0.8880
74 QUE 0.8879
75 6VW 0.8878
76 S98 0.8874
77 ECS 0.8871
78 2J1 0.8868
79 Z21 0.8867
80 NDD 0.8866
81 BA5 0.8866
82 5XK 0.8865
83 CHQ 0.8863
84 GEN 0.8862
85 TRU 0.8860
86 X0T 0.8856
87 9KZ 0.8854
88 2QU 0.8852
89 R18 0.8851
90 CC6 0.8849
91 TCR 0.8846
92 N0Z 0.8846
93 JY4 0.8845
94 YEX 0.8843
95 CZ0 0.8843
96 DX8 0.8832
97 MRI 0.8830
98 H4B 0.8829
99 AXX 0.8826
100 22T 0.8825
101 VUP 0.8818
102 HRD 0.8816
103 17M 0.8815
104 HWB 0.8812
105 GNV 0.8811
106 XM5 0.8804
107 DHT 0.8795
108 4ZF 0.8792
109 FNT 0.8790
110 34L 0.8788
111 YE7 0.8788
112 PRL 0.8787
113 6BK 0.8787
114 ESR 0.8787
115 X8E 0.8787
116 HNA 0.8785
117 27M 0.8782
118 124 0.8780
119 O9T 0.8771
120 PK3 0.8771
121 K2C 0.8769
122 537 0.8767
123 1V4 0.8766
124 B56 0.8764
125 AOM 0.8763
126 ESL 0.8762
127 UXH 0.8762
128 272 0.8758
129 5SD 0.8758
130 NYJ 0.8756
131 1V3 0.8756
132 5NN 0.8755
133 TES 0.8755
134 YZ9 0.8753
135 ESM 0.8753
136 ESZ 0.8751
137 79X 0.8750
138 LU2 0.8749
139 465 0.8748
140 EAE 0.8745
141 SAU 0.8742
142 II4 0.8741
143 JWS 0.8732
144 MNX 0.8731
145 338 0.8731
146 Z73 0.8729
147 IDZ 0.8728
148 ADN 0.8721
149 BIO 0.8718
150 9OF 0.8718
151 2MQ 0.8714
152 6FB 0.8703
153 4AU 0.8702
154 E9L 0.8701
155 8MO 0.8699
156 20D 0.8698
157 DT7 0.8686
158 122 0.8682
159 NIF 0.8678
160 BGU 0.8675
161 E2Q 0.8675
162 CDJ 0.8668
163 52F 0.8664
164 MYU 0.8663
165 0UL 0.8663
166 W8L 0.8662
167 5V7 0.8655
168 3JC 0.8655
169 ALR 0.8654
170 S60 0.8654
171 AOI 0.8654
172 ASD 0.8652
173 3GX 0.8651
174 OA4 0.8648
175 MYC 0.8648
176 26C 0.8638
177 MR4 0.8637
178 WS7 0.8637
179 HHS 0.8635
180 H2W 0.8632
181 FSE 0.8632
182 MNY 0.8630
183 1V1 0.8627
184 BHF 0.8627
185 0SX 0.8625
186 TQ1 0.8625
187 802 0.8624
188 AO 0.8621
189 64F 0.8616
190 FQX 0.8613
191 LP8 0.8613
192 SU9 0.8612
193 GNJ 0.8610
194 64E 0.8609
195 AOX 0.8607
196 62D 0.8604
197 1FL 0.8603
198 5AD 0.8600
199 GNG 0.8598
200 DPT 0.8592
201 K8W 0.8591
202 A73 0.8590
203 X2M 0.8589
204 Q9T 0.8587
205 CTI 0.8584
206 344 0.8581
207 5ER 0.8577
208 EES 0.8566
209 A63 0.8564
210 6WL 0.8562
211 761 0.8560
212 RDT 0.8557
213 NQ8 0.8556
214 HUL 0.8545
215 STR 0.8539
216 UAY 0.8534
217 3J8 0.8531
218 1QV 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RFR; Ligand: RHN; 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: 4rfr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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