Receptor
PDB id Resolution Class Description Source Keywords
1BR5 2.5 Å EC: 3.2.2.22 RICIN A CHAIN (RECOMBINANT) COMPLEX WITH NEOPTERIN RICINUS COMMUNIS GLYCOSIDASE HYDROLASE
Ref.: STRUCTURE-BASED IDENTIFICATION OF A RICIN INHIBITOR J.MOL.BIOL. V. 266 1043 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NEO A:500;
Valid;
none;
Ki > 2 mM
253.215 C9 H11 N5 O4 c1c(n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GU4 1.55 Å EC: 3.2.2.22 RRNA N-GLYCOSYLASE RTA RICINUS COMMUNIS RICIN RIBOSOME-INACTIVATING PROTEIN RIBOSOMAL P STALK PROTRIBOSOME HYDROLASE
Ref.: CRYSTAL STRUCTURE OF RIBOSOME-INACTIVATING PROTEIN CHAIN IN COMPLEX WITH THE C-TERMINAL PEPTIDE OF THE RIBOSOMAL STALK PROTEIN P2 TOXINS V. 8 2016
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki > 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 0.7 mM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - GLC GLC n/a n/a
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 6URY ic50 = 400 uM R6T C14 H9 N O2 c1ccc2c(c1....
18 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
19 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
20 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
21 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
22 6URX ic50 = 181 uM JMG C11 H8 O2 S c1ccc(cc1)....
23 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
24 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
25 6URW ic50 = 32 uM R7T C12 H10 O2 S c1cc(sc1)C....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki > 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 0.7 mM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - GLC GLC n/a n/a
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 6URY ic50 = 400 uM R6T C14 H9 N O2 c1ccc2c(c1....
18 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
19 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
20 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
21 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
22 6URX ic50 = 181 uM JMG C11 H8 O2 S c1ccc(cc1)....
23 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
24 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
25 6URW ic50 = 32 uM R7T C12 H10 O2 S c1cc(sc1)C....
50% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki > 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 0.7 mM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - GLC GLC n/a n/a
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 6URY ic50 = 400 uM R6T C14 H9 N O2 c1ccc2c(c1....
18 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
19 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
20 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
21 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
22 6URX ic50 = 181 uM JMG C11 H8 O2 S c1ccc(cc1)....
23 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
24 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
25 6URW ic50 = 32 uM R7T C12 H10 O2 S c1cc(sc1)C....
26 6LOZ - ADE C5 H5 N5 c1[nH]c2c(....
27 6LP0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
28 6LOY - D5M C10 H14 N5 O6 P c1nc(c2c(n....
29 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
30 6LOQ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
31 6LOV - 4UO C10 H12 N4 O6 c1nc2c(n1[....
32 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 6LOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
35 2QET - ADE C5 H5 N5 c1[nH]c2c(....
36 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
37 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
38 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
39 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
40 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
43 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
44 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
45 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
46 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
47 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
48 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
49 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
50 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
51 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
52 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
53 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
54 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
55 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
56 5Z3J - NCA C6 H6 N2 O c1cc(cnc1)....
57 5Z3I - ADE C5 H5 N5 c1[nH]c2c(....
58 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
59 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
60 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NEO; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 NEU 1 1
2 NEO 1 1
3 MPU 1 1
4 BIO 0.701754 0.830508
5 HHR 0.533333 0.830508
6 HHS 0.47619 0.766667
7 PMM 0.434783 0.724638
8 HH2 0.410959 0.753623
Similar Ligands (3D)
Ligand no: 1; Ligand: NEO; Similar ligands found: 359
No: Ligand Similarity coefficient
1 H4B 0.9812
2 HBI 0.9782
3 H2B 0.9730
4 4AB 0.9623
5 BHS 0.9532
6 0J4 0.9458
7 AP6 0.9407
8 ZSP 0.9395
9 DX2 0.9391
10 B61 0.9390
11 7AP 0.9344
12 RSV 0.9324
13 B52 0.9269
14 P1J 0.9255
15 PIQ 0.9253
16 Z25 0.9234
17 ADN 0.9228
18 5AD 0.9228
19 0J5 0.9226
20 NPX 0.9221
21 FMB 0.9217
22 TBN 0.9216
23 KF5 0.9207
24 0J2 0.9190
25 UAY 0.9190
26 0SY 0.9188
27 WV7 0.9187
28 GW3 0.9168
29 NOS 0.9167
30 8Y7 0.9167
31 CC5 0.9166
32 5V7 0.9152
33 FM1 0.9147
34 NPS 0.9143
35 7PJ 0.9139
36 IXG 0.9136
37 YZ9 0.9127
38 NAL 0.9126
39 FMC 0.9116
40 5NN 0.9113
41 GMP 0.9111
42 0DF 0.9111
43 Z17 0.9110
44 CHQ 0.9109
45 OLU 0.9109
46 AUG 0.9107
47 MDR 0.9104
48 SYE 0.9102
49 1Q4 0.9098
50 7PS 0.9097
51 3VX 0.9095
52 B5A 0.9093
53 MTP 0.9089
54 0OK 0.9087
55 2K8 0.9081
56 92O 0.9081
57 3AD 0.9080
58 6QT 0.9077
59 M78 0.9071
60 GA2 0.9070
61 FF2 0.9068
62 FM2 0.9066
63 5XM 0.9066
64 2GQ 0.9064
65 5VU 0.9061
66 DX6 0.9058
67 UA2 0.9054
68 IMH 0.9053
69 ZRK 0.9049
70 EUH 0.9048
71 IMG 0.9046
72 0HY 0.9044
73 2WU 0.9043
74 6MD 0.9043
75 5F1 0.9040
76 3L1 0.9038
77 3GX 0.9037
78 EV2 0.9035
79 5E5 0.9034
80 FT2 0.9033
81 2QV 0.9029
82 WLH 0.9024
83 AQN 0.9018
84 S60 0.9017
85 PRL 0.9017
86 TRP 0.9016
87 6CR 0.9015
88 26A 0.9014
89 2FA 0.9014
90 CTE 0.9012
91 LUM 0.9011
92 ZHA 0.9006
93 2FD 0.9005
94 CX6 0.9002
95 1V3 0.8995
96 3D1 0.8992
97 S98 0.8984
98 AC2 0.8978
99 GNG 0.8976
100 PE2 0.8975
101 XYA 0.8974
102 5FD 0.8972
103 AD3 0.8972
104 657 0.8971
105 FNT 0.8968
106 X0T 0.8968
107 2QU 0.8967
108 T1N 0.8965
109 HPR 0.8965
110 PRH 0.8965
111 5N5 0.8962
112 DBS 0.8960
113 EQU 0.8957
114 1DA 0.8957
115 3BH 0.8957
116 BGN 0.8950
117 96Z 0.8948
118 D9Z 0.8945
119 QIV 0.8945
120 W23 0.8945
121 R4E 0.8944
122 HA6 0.8943
123 8OX 0.8940
124 EAT 0.8939
125 KLV 0.8937
126 9KZ 0.8931
127 1DR 0.8930
128 5WS 0.8929
129 C4E 0.8928
130 N1E 0.8927
131 6FB 0.8926
132 VUP 0.8923
133 CL9 0.8919
134 4Z9 0.8917
135 AVX 0.8914
136 CG 0.8914
137 STZ 0.8910
138 HRM 0.8909
139 TMG 0.8909
140 MTA 0.8908
141 5CD 0.8908
142 BC3 0.8906
143 3SU 0.8905
144 WG8 0.8899
145 9DI 0.8899
146 JCZ 0.8898
147 5ID 0.8898
148 7EH 0.8897
149 8M5 0.8894
150 GNR 0.8893
151 D87 0.8891
152 KU1 0.8890
153 5SJ 0.8889
154 NIY 0.8889
155 ARJ 0.8887
156 IOP 0.8886
157 A 0.8885
158 22T 0.8884
159 RAB 0.8882
160 EST 0.8880
161 G6P 0.8876
162 0NJ 0.8875
163 2JX 0.8869
164 M3F 0.8867
165 1QV 0.8863
166 MTM 0.8862
167 7G0 0.8861
168 G30 0.8857
169 51P 0.8856
170 JXQ 0.8855
171 QME 0.8854
172 SNI 0.8849
173 9JT 0.8848
174 B2E 0.8845
175 JY2 0.8844
176 XG1 0.8842
177 PLP 0.8841
178 5M2 0.8839
179 S0D 0.8839
180 LTN 0.8838
181 3WN 0.8836
182 3WO 0.8836
183 4UO 0.8835
184 MG7 0.8834
185 0FR 0.8830
186 0FK 0.8829
187 CDY 0.8825
188 X04 0.8825
189 1ZC 0.8822
190 2L2 0.8821
191 CFE 0.8820
192 ETV 0.8819
193 XYP XYP 0.8815
194 109 0.8815
195 XYP XDN 0.8812
196 XDN XYP 0.8812
197 WCU 0.8812
198 XTS 0.8811
199 27K 0.8811
200 MN QAY 0.8811
201 A4D 0.8810
202 ZYQ 0.8809
203 DBM 0.8809
204 DTE 0.8806
205 PIC 0.8806
206 MTI 0.8805
207 K7H 0.8805
208 BMZ 0.8804
209 KYN 0.8804
210 FCW 0.8804
211 DCF 0.8804
212 5I5 0.8803
213 NOC 0.8802
214 RPP 0.8801
215 YF3 0.8800
216 BHM 0.8800
217 7ZO 0.8799
218 FT6 0.8798
219 UN9 0.8798
220 NIF 0.8795
221 XYP XYS 0.8795
222 ZEC 0.8793
223 XYP AHR 0.8791
224 FY8 0.8791
225 0LA 0.8788
226 7D7 0.8784
227 5ER 0.8783
228 6DQ 0.8782
229 8HG 0.8781
230 HFT 0.8781
231 FTU 0.8780
232 35K 0.8779
233 GO8 0.8779
234 8DA 0.8778
235 JA3 0.8777
236 PMP 0.8776
237 QUB 0.8776
238 XIF XYP 0.8774
239 MFR 0.8773
240 BQ2 0.8773
241 ZEA 0.8772
242 4QY 0.8772
243 UQ1 0.8770
244 LFN 0.8769
245 DTR 0.8767
246 M9K 0.8766
247 A05 0.8765
248 XDL XYP 0.8764
249 B56 0.8763
250 MUX 0.8763
251 DE7 0.8761
252 ITE 0.8757
253 5S9 0.8754
254 1EB 0.8753
255 13A 0.8752
256 5WK 0.8752
257 4I8 0.8752
258 Q8G 0.8751
259 D80 0.8751
260 N2M 0.8749
261 XYS XYP 0.8747
262 JRO 0.8746
263 2P3 0.8746
264 833 0.8745
265 BXS 0.8745
266 GZV 0.8744
267 IDD 0.8740
268 5XK 0.8738
269 PXP 0.8738
270 5GV 0.8737
271 Y3J 0.8734
272 CX4 0.8733
273 4R1 0.8732
274 HNT 0.8731
275 TAL 0.8730
276 HWH 0.8728
277 ASE 0.8725
278 ZEZ 0.8724
279 9BF 0.8719
280 3UG 0.8718
281 Q8D 0.8717
282 LOT 0.8716
283 J38 0.8715
284 2J1 0.8715
285 ITW 0.8713
286 IAC 0.8712
287 PLP PMP 0.8710
288 AFX 0.8709
289 MTH 0.8703
290 JXT 0.8702
291 SKF 0.8701
292 3IL 0.8700
293 RKY 0.8700
294 EKH 0.8699
295 7FU 0.8699
296 4FE 0.8698
297 NQ8 0.8698
298 ESJ 0.8698
299 RUG 0.8695
300 GAL FUC 0.8695
301 JYK 0.8694
302 XYP XIF 0.8687
303 SG2 0.8687
304 BG6 0.8685
305 ALJ 0.8680
306 B41 0.8680
307 NXB 0.8680
308 EAE 0.8678
309 C0V 0.8676
310 SCT 0.8675
311 8RK 0.8675
312 SJK 0.8672
313 J3Z 0.8667
314 STV 0.8662
315 6ZW 0.8661
316 DT7 0.8659
317 1KN 0.8659
318 DT9 0.8659
319 L3L 0.8657
320 V13 0.8656
321 LI7 0.8652
322 6HP 0.8648
323 2L1 0.8645
324 EMU 0.8644
325 5WN 0.8643
326 CNI 0.8637
327 5TY 0.8637
328 PUR 0.8636
329 WA2 0.8636
330 1QP 0.8635
331 NK5 0.8634
332 HRD 0.8629
333 GI1 0.8622
334 RPN 0.8621
335 S8G 0.8615
336 H0V 0.8614
337 OX2 0.8613
338 2KU 0.8609
339 C9M 0.8609
340 1Q1 0.8607
341 GXG 0.8606
342 NTF 0.8606
343 AOY 0.8603
344 H35 0.8601
345 PLR 0.8601
346 0K7 0.8598
347 RVE 0.8594
348 ZAR 0.8592
349 EXX 0.8591
350 IFM BGC 0.8580
351 MPP 0.8572
352 9MR 0.8572
353 BZM 0.8567
354 EMO 0.8557
355 3D3 0.8555
356 4Z1 0.8554
357 ZIP 0.8534
358 NY4 0.8520
359 3JN 0.8503
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback