Receptor
PDB id Resolution Class Description Source Keywords
6URY 1.54 Å EC: 3.2.2.22 CRYSTAL STRUCTURE OF RICIN A CHAIN IN COMPLEX WITH INHIBITOR FLUORENECARBOXAMIDE RICINUS COMMUNIS RICIN A CHAIN RTA HYDROLASE TOXIN INHIBITOR HYDROLASE-HINHIBITOR COMPLEX
Ref.: SMALL MOLECULE INHIBITORS TARGETING THE INTERACTION TOXIN A SUBUNIT WITH RIBOSOMES. ACS INFECT DIS. V. 6 1894 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:301;
A:310;
A:314;
A:312;
A:309;
A:302;
A:317;
A:306;
B:304;
B:303;
A:316;
A:304;
A:305;
A:303;
B:302;
A:308;
A:313;
A:311;
A:315;
A:318;
A:307;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:323;
A:327;
A:324;
B:310;
A:319;
B:309;
B:307;
A:322;
A:320;
B:305;
B:306;
A:326;
B:308;
A:321;
A:328;
A:325;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
R6T A:301;
 Valid;
 none;
 ic50 = 400 uM
223.227 C14 H9 N O2 c1ccc...
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: R6T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 R6T 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: R6T; Similar ligands found: 176
No: Ligand Similarity coefficient
1 64C 0.9480
2 64E 0.9321
3 6BL 0.9285
4 537 0.9236
5 3N4 0.9173
6 4KL 0.9161
7 X8D 0.9135
8 EYA 0.9124
9 4AN 0.9107
10 ZYR 0.9091
11 MT8 0.9086
12 I6G 0.9071
13 Q77 0.9061
14 5VJ 0.9032
15 QNA 0.9023
16 TOF 0.9012
17 3J8 0.9011
18 8VE 0.9009
19 JAK 0.9000
20 MYI 0.8985
21 582 0.8978
22 8MO 0.8975
23 DPZ 0.8967
24 8HC 0.8956
25 FDR 0.8954
26 MOK 0.8950
27 BEA 0.8950
28 CB1 0.8950
29 TIY 0.8948
30 7B3 0.8946
31 0FK 0.8925
32 64F 0.8921
33 CLZ 0.8919
34 1YE 0.8918
35 8XQ 0.8912
36 5NE 0.8903
37 XM5 0.8896
38 B56 0.8888
39 GHM 0.8883
40 M5N 0.8880
41 AO6 0.8875
42 18N 0.8873
43 EJZ 0.8869
44 4VS 0.8866
45 Q7A 0.8861
46 PH2 0.8853
47 N0Z 0.8842
48 NTZ 0.8840
49 MNX 0.8836
50 TQU 0.8829
51 FLV 0.8829
52 28N 0.8829
53 UFO 0.8826
54 DNA 0.8825
55 CFF 0.8824
56 LDR 0.8818
57 96U 0.8817
58 MAQ 0.8815
59 209 0.8813
60 MXX 0.8811
61 JR2 0.8811
62 HHS 0.8808
63 G1P 0.8797
64 20J 0.8797
65 2K8 0.8796
66 Q71 0.8795
67 7I2 0.8795
68 9AP 0.8793
69 N8Y 0.8789
70 226 0.8788
71 4NO 0.8784
72 2SX 0.8776
73 HHR 0.8776
74 67X 0.8775
75 FBG 0.8774
76 MHK 0.8757
77 ESI 0.8755
78 G12 0.8751
79 344 0.8749
80 0Q2 0.8746
81 PX7 0.8740
82 DNC 0.8734
83 0XT 0.8733
84 PEY 0.8730
85 Z73 0.8728
86 XHP 0.8725
87 2D3 0.8724
88 HKD 0.8723
89 ACE TRP 0.8723
90 A0O 0.8719
91 8GK 0.8718
92 HNQ 0.8712
93 774 0.8706
94 QQQ 0.8703
95 V1T 0.8698
96 NDM 0.8696
97 6ME 0.8696
98 B62 0.8696
99 WUB 0.8695
100 GNV 0.8695
101 IBM 0.8694
102 H5B 0.8693
103 1KP 0.8690
104 LZ2 0.8690
105 5NS 0.8689
106 ANC 0.8689
107 6QF 0.8688
108 BRV 0.8687
109 1QP 0.8684
110 X11 0.8681
111 XQK 0.8680
112 JY4 0.8678
113 JG8 0.8677
114 MVL 0.8677
115 VK3 0.8676
116 DPT 0.8673
117 JTA 0.8661
118 KFH 0.8658
119 OTW 0.8657
120 B5D 0.8657
121 44V 0.8653
122 HTP 0.8653
123 H33 0.8653
124 372 0.8652
125 FXH 0.8651
126 NVU 0.8644
127 I3C 0.8642
128 AA 0.8641
129 MVN 0.8639
130 DQU 0.8639
131 0N7 0.8636
132 C2Y 0.8635
133 4RU 0.8632
134 SXS 0.8631
135 AY4 0.8630
136 2LY 0.8630
137 0P6 0.8630
138 GI3 0.8627
139 GNJ 0.8624
140 HNA 0.8622
141 B60 0.8618
142 3TJ 0.8614
143 1HN 0.8611
144 1X7 0.8610
145 0FO 0.8609
146 SBI 0.8606
147 KTW 0.8606
148 5WY 0.8605
149 E1K 0.8603
150 TNF 0.8603
151 DX3 0.8602
152 8W9 0.8601
153 2ZQ 0.8599
154 KGK 0.8599
155 THM 0.8597
156 E7R 0.8596
157 F95 0.8594
158 4V6 0.8589
159 I7B 0.8585
160 DX1 0.8584
161 5M8 0.8582
162 44W 0.8581
163 7ZE 0.8576
164 THA 0.8571
165 T28 0.8569
166 7ZC 0.8567
167 H05 0.8565
168 7CT 0.8565
169 CWS 0.8564
170 KUF 0.8563
171 KIF 0.8560
172 HQD 0.8558
173 GIM 0.8535
174 Z5P 0.8533
175 27B 0.8519
176 9FE 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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