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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 (15)
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 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
5 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
6 2FDF - DT MA7 DT n/a n/a
7 2FDH - DT MA7 DT n/a n/a
8 3I2O - DT MA7 DT n/a n/a
9 2FDK - DT MA7 DT n/a n/a
10 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
11 3I49 - DT ME6 DT n/a n/a
12 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
13 3I3M - DT ME6 DT n/a n/a
14 2FDI - DT MA7 DT n/a n/a
15 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 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 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
5 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
6 2FDF - DT MA7 DT n/a n/a
7 2FDH - DT MA7 DT n/a n/a
8 3I2O - DT MA7 DT n/a n/a
9 2FDK - DT MA7 DT n/a n/a
10 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
11 3I49 - DT ME6 DT n/a n/a
12 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
13 3I3M - DT ME6 DT n/a n/a
14 2FDI - DT MA7 DT n/a n/a
15 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 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 3T3Y ic50 = 3.4 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
5 3I3Q - AKG C5 H6 O5 C(CC(=O)O)....
6 2FDF - DT MA7 DT n/a n/a
7 2FDH - DT MA7 DT n/a n/a
8 3I2O - DT MA7 DT n/a n/a
9 2FDK - DT MA7 DT n/a n/a
10 2FDG - SIN C4 H6 O4 C(CC(=O)O)....
11 3I49 - DT ME6 DT n/a n/a
12 2FDJ - SIN C4 H6 O4 C(CC(=O)O)....
13 3I3M - DT ME6 DT n/a n/a
14 2FDI - DT MA7 DT n/a n/a
15 4RFR Kd = 0.29 uM RHN C15 H8 O6 c1cc2c(c(c....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RFR; Ligand: RHN; Similar sites found with APoc: 310
This union binding pocket(no: 1) in the query (biounit: 4rfr.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5NLD LBT None
2 5FPX GLY SER SER HIS HIS HIS HIS HIS None
3 4ZU5 THM None
4 2HZQ STR None
5 1VYF OLA None
6 2GJ5 VD3 None
7 4JH6 FCN None
8 1KQW RTL None
9 1MDC PLM None
10 1Y0G 8PP None
11 4CSD MFU None
12 6F7X MFU None
13 1X0P FAD None
14 3Q8U ADP 1.27389
15 5T7I LAT NAG GAL 1.29032
16 4JGP PYR 1.47783
17 2P7Q GG6 1.50376
18 6HDT BTN 1.50376
19 4IAW LIZ 1.59574
20 2GC0 PAN 1.59574
21 3E2M E2M 1.62162
22 5I8T LAC 1.67598
23 5L9V OGA 1.97044
24 1Y7P RIP 1.97044
25 2JIG PD2 1.97044
26 4JZR 4JR 1.97044
27 5L9B AKG 1.97044
28 5EO8 TFU 1.97044
29 1X7D ORN 1.97044
30 1ZZ7 S0H 2.0202
31 5K21 6QF 2.12766
32 1OGX EQU 2.29008
33 3NX2 FER 2.38095
34 3I8T LBT 2.43902
35 3VHH VHH 2.43902
36 2FCU AKG 2.46305
37 5EPA AKG 2.46305
38 6FXR AKG 2.46305
39 4L4J NAG NAG BMA MAN NAG 2.46305
40 5NCJ SIN 2.46305
41 5NCJ HL5 2.46305
42 4BVA T3 2.46305
43 1NX4 AKG 2.46305
44 4D52 GXL 2.46305
45 4D52 GIV 2.46305
46 1OLM VTQ 2.46305
47 5YSQ INS 2.46305
48 4GJ3 0XP 2.46305
49 2XK9 XK9 2.46305
50 2GWH PCI 2.46305
51 4OMJ 2TX 2.46305
52 2PUL ACP 2.46305
53 4D4U FUC 2.46305
54 3W21 AKG 2.46305
55 1XE7 GUN 2.46305
56 1I7E IBS 2.46305
57 3SCH TB6 2.52525
58 4YLZ LAT NAG GAL 2.61438
59 5FLJ QUE 2.68817
60 3WG3 A2G GAL NAG FUC 2.80899
61 3WUD GLC GAL 2.94118
62 1OFZ FUC 2.95567
63 3VQ2 LP4 LP5 MYR DAO 2.95567
64 4OPC PGT 2.95567
65 4OPC FDA 2.95567
66 5EOB 5QQ 2.95567
67 3LXK MI1 2.95567
68 3W68 PBU 2.95567
69 1KAH HIS 2.95567
70 4BJZ FAD 2.95567
71 4BJZ P3A 2.95567
72 3ZDS OMD 2.95567
73 3W68 VIV 2.95567
74 2HKA C3S 3.07692
75 3KFF ZBT 3.08642
76 3KFF XBT 3.08642
77 2AGC DAO 3.08642
78 3M3E GAL A2G NPO 3.10559
79 1WW5 SGA BGC 3.125
80 1I06 TZL 3.33333
81 1WUB OTP 3.37079
82 2ZHL NAG GAL GAL NAG 3.37838
83 3A76 SPD 3.40909
84 4CCK OGA 3.44828
85 4CCO OGA 3.44828
86 4XCB HY0 3.44828
87 3NNF AKG 3.44828
88 4XCB AKG 3.44828
89 1OS7 AKG 3.44828
90 1OS7 TAU 3.44828
91 4Y3O OGA 3.44828
92 4XAC AKG 3.44828
93 5YW0 SIN 3.44828
94 6MPT C30 3.44828
95 4BG1 OGA 3.44828
96 4BG1 IVL 3.44828
97 4RF7 ARG 3.44828
98 2AXR ABL 3.44828
99 4YRD 3IT 3.44828
100 3H9A PPY 3.44828
101 1QY1 PRZ 3.44828
102 1UMZ BGC BGC XYS BGC XYS GAL 3.44828
103 3PQB VGP 3.44828
104 5JSP DQY 3.48259
105 1NYW DAU 3.5533
106 4H6B 10Y 3.58974
107 3WUC GLC GAL 3.64964
108 3SAO NKN 3.75
109 3STK PLM 3.78788
110 4NG2 OHN 3.80435
111 3QP8 HL0 3.80435
112 1QIN GIP 3.82514
113 5B09 4MX 3.84615
114 1LFO OLA 3.90625
115 1SWG BTN 3.90625
116 2F01 BTQ 3.93701
117 2F01 BTN 3.93701
118 5LUN OGA 3.94089
119 2Y0I AKG 3.94089
120 5LUN ARG 3.94089
121 5HV0 AKG 3.94089
122 4NAO AKG 3.94089
123 3N9Q OGA 3.94089
124 3N9O OGA 3.94089
125 3N9P OGA 3.94089
126 1T27 PCW 3.94089
127 3PUR 2HG 3.94089
128 3Q8G PEE 3.94089
129 5YJS SAL 3.94089
130 1H2K OGA 3.94089
131 5JWP AKG 3.94089
132 2WA4 069 3.94089
133 1FDJ 13P 3.94089
134 5AB1 BCD TA5 HP6 MAN 3.94089
135 4FFG LBS 3.94089
136 4XOE KGM 3.94089
137 3EMZ HXH 3.94089
138 1Y52 BTN 3.96825
139 4QM9 CYS 4.04624
140 4ZSI 4R1 4.09357
141 6D6L FY4 4.11765
142 5IXG OTP 4.14201
143 4GGZ BTN 4.34783
144 4M26 AKG 4.4335
145 3H7J PPY 4.4335
146 1DRY AKG 4.4335
147 1DRY AAG 4.4335
148 3KV5 OGA 4.4335
149 3RWP ABQ 4.4335
150 3HX3 RET 4.4335
151 2VFT SOR 4.4335
152 4ZXA H8N 4.4335
153 2R5T ANP 4.4335
154 1NSZ GLC 4.4335
155 3FW9 SLX 4.4335
156 3GXO MQA 4.4335
157 1ZP9 ATP 4.4335
158 4M26 ZZU 4.4335
159 4M26 SIN 4.4335
160 6GNO XDI 4.44444
161 3QRC SCR 4.4586
162 2YMZ LAT 4.61538
163 2A1L PCW 4.92611
164 4QXB OGA 4.92611
165 2OBD 2OB 4.92611
166 2RDQ AKG 4.92611
167 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 4.92611
168 2JDR L20 4.92611
169 3PFG SAM 4.92611
170 3PFG TLO 4.92611
171 5YU3 PRO 4.92611
172 5YU3 NAD 4.92611
173 4NW6 2NS 4.92611
174 1W3T 3GR 4.92611
175 2ET1 GLV 4.97512
176 2VQ5 HBA 4.97512
177 5N0L ILE 5.03145
178 2YG2 S1P 5.23256
179 2YG2 FLC 5.23256
180 5ML3 DL3 5.36913
181 5O9W AKG 5.41872
182 5C3R AKG 5.41872
183 5C3R HMU 5.41872
184 2OG7 SIN 5.41872
185 4OJ8 AKG 5.41872
186 5UQD AKG 5.41872
187 1VRP ADP 5.41872
188 5IQT AKG 5.41872
189 5IQT 6CU 5.41872
190 4OJ8 2TQ 5.41872
191 5L8N 6RQ 5.46875
192 3FW4 CAQ 5.61798
193 3ZW0 FUC 5.74713
194 3ZW2 NAG GAL FUC 5.74713
195 1VKF CIT 5.85106
196 5TPV TYD 5.88235
197 5GLT BGC GAL NAG GAL 5.91133
198 3OPT AKG 5.91133
199 2OS2 OGA 5.91133
200 2YBP 2HG 5.91133
201 4IGQ THR M3L GLN 5.91133
202 5X7Q GLC GLC GLC GLC GLC 5.91133
203 5X7Q GLC GLC GLC GLC 5.91133
204 6F4T OGA 5.91133
205 4QDC ASD 5.91133
206 5F3I 5UJ 5.91133
207 5XQW 8EU 5.91133
208 4IGQ OGA 5.91133
209 1ODM ASV 5.91133
210 3MTX PGT 5.96026
211 1N5S ADL 6.25
212 1J3R 6PG 6.31579
213 1DZK PRZ 6.36943
214 5KEW 6SB 6.38298
215 1Z03 OCH 6.40394
216 5M0T AKG 6.40394
217 5EQU AKG 6.40394
218 2A1X AKG 6.40394
219 5FU3 BGC BGC BGC 6.60377
220 4CPB GAL CN8 6.61157
221 5DG2 GAL GLC 6.66667
222 1A78 TDG 6.71642
223 3VV1 GAL FUC 6.875
224 3RGA LSB 6.89655
225 3PG7 PTY 6.89655
226 2XMY CDK 6.89655
227 4J7Q B7N 6.89655
228 4QDF 30Q 6.89655
229 5V1B 8UY 6.89655
230 4QCK ASD 6.89655
231 4WVW SLT 6.94444
232 2E56 MYR 6.94444
233 5I0U DCY 7
234 5AIG VPR 7.2
235 1YKD CMP 7.38916
236 3LXI CAM 7.38916
237 4J25 OGA 7.42358
238 1SLT NDG GAL 7.46269
239 5VKI THR NGA GAL NAG 7.5
240 3E85 BSU 7.59494
241 6D61 4AA 7.69231
242 1I7M PUT 7.88177
243 3DZ6 PUT 7.88177
244 3NV3 GAL NAG MAN 7.97101
245 6FOF LAT 8.16327
246 5BVB DOG 8.33333
247 1GP6 DH2 8.37438
248 1GP6 QUE 8.37438
249 1GP6 SIN 8.37438
250 1UNB AKG 8.37438
251 1UNB PN1 8.37438
252 1IND EOT 8.37438
253 2GQS ADP 8.37438
254 2GQR ADP 8.37438
255 5D3X 4IP 8.38323
256 5C5T AKG 8.86699
257 6CAY ERG 8.87574
258 4RYV ZEA 9.03226
259 5TZO 7V7 9.04255
260 4B1M FRU FRU 9.18919
261 3K4Z CBI 9.35961
262 1H2M OGA 9.61539
263 4Y24 TD2 9.74026
264 4U0W 16G 9.85222
265 3G08 FEE 10.101
266 5H9P TD2 10.1266
267 2BYC FMN 10.219
268 5H9Q TD2 10.3226
269 5TVM PUT 10.5882
270 3PUA OGA 10.8374
271 3KV4 OGA 10.8374
272 2D6M LBT 11.3208
273 1ELI PYC 11.33
274 5TFZ 7BC 11.3333
275 4CCN OGA 11.4286
276 4ZU4 4TG 11.4865
277 1C1L GAL BGC 11.6788
278 3ZXE PGZ 12.0301
279 5VNF VAL THR SER VAL VAL 12.1019
280 5EZU MYR 12.3596
281 1W6M GAL 12.6866
282 3OYW TDG 12.6866
283 1GZW GAL BGC 12.6866
284 1W6O LAT 12.6866
285 2WMC MGP 12.9213
286 2WBP SIN 13.3005
287 2WBP ZZU 13.3005
288 5YF9 NIO 13.3005
289 2OVW CBI 14.7783
290 2XXP DSL 15.2709
291 5N87 N66 15.3355
292 1OIK C26 15.7635
293 1OIK AKG 15.7635
294 1OIJ AKG 15.7635
295 4YZ5 SLT 15.7635
296 2QL9 CIT 16.185
297 4MNS 2AX 16.3522
298 6EOZ 58K 17.2414
299 6EOZ AKG 17.2414
300 1ULE GLA GAL NAG 17.3333
301 3WV6 GAL GLC 17.734
302 3WV6 GAL BGC 17.734
303 2OVD DAO 20.8791
304 5YBN AKG 22.6601
305 1XIM XYL 23.6453
306 4UEC MGT 24.359
307 2QX0 PH2 24.5283
308 2XUM OGA 35
309 3P3N AKG 40
310 4B7E OGA 41.1765
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