Receptor
PDB id Resolution Class Description Source Keywords
2PJO 1.8 Å EC: 3.2.2.22 RICIN A-CHAIN (RECOMBINANT) COMPLEX WITH N-METHYLUREA RICINUS COMMUNIS RICIN RICINUS COMMUNIS N-GLYCOSIDASE TOXIN HYDROLASE
Ref.: FRAGMENT-BASED IDENTIFICATION OF DETERMINANTS OF CONFORMATIONAL AND SPECTROSCOPIC CHANGE AT THE RICIN ACTIVE SITE. BMC STRUCT.BIOL. V. 7 72 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NMU A:303;
Valid;
none;
Kd = 900 mM
74.082 C2 H6 N2 O CNC(=...
SO4 A:301;
A:302;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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: NMU; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NMU 1 1
2 MMU 0.5 0.894737
3 C5J 0.5 0.615385
4 MGX 0.466667 0.619048
5 URE 0.416667 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: NMU; Similar ligands found: 229
No: Ligand Similarity coefficient
1 HAE 1.0000
2 2A1 1.0000
3 GOA 1.0000
4 GLY 1.0000
5 AGU 1.0000
6 ATO 1.0000
7 F3V 1.0000
8 FAH 1.0000
9 GLV 1.0000
10 HVB 1.0000
11 PPI 1.0000
12 AKR 1.0000
13 NHY 1.0000
14 1BP 1.0000
15 ALA 0.9999
16 F50 0.9989
17 NIE 0.9985
18 R3W 0.9981
19 61G 0.9934
20 TSZ 0.9884
21 TCV 0.9807
22 BRP 0.9748
23 BXA 0.9740
24 PXO 0.9724
25 CP2 0.9694
26 GOL 0.9691
27 BUA 0.9629
28 MEU 0.9581
29 1MZ 0.9578
30 2A3 0.9577
31 4MZ 0.9573
32 MR3 0.9572
33 5MP 0.9567
34 3MT 0.9564
35 2MZ 0.9559
36 HOW 0.9555
37 SAR 0.9541
38 2AI 0.9537
39 3TR 0.9533
40 3GR 0.9532
41 JZ6 0.9531
42 MZY 0.9523
43 5KX 0.9518
44 ACT 0.9507
45 AXO 0.9495
46 PYM 0.9494
47 PYR 0.9488
48 BYZ 0.9488
49 1CB 0.9488
50 CRD 0.9485
51 ACM 0.9481
52 OXL 0.9473
53 LAC 0.9471
54 OXM 0.9465
55 AMT 0.9464
56 ABA 0.9463
57 BAL 0.9462
58 SEY 0.9460
59 BMD 0.9459
60 ES3 0.9456
61 2HA 0.9454
62 DAL 0.9452
63 HGY 0.9445
64 3OH 0.9442
65 2OP 0.9437
66 BUO 0.9435
67 EGD 0.9433
68 NIS 0.9423
69 9A4 0.9420
70 PYZ 0.9413
71 OXD 0.9413
72 BAQ 0.9410
73 5Y9 0.9408
74 GBL 0.9384
75 CYS 0.9378
76 AOA 0.9368
77 NAK 0.9350
78 ETF 0.9331
79 AF3 0.9322
80 BUB 0.9310
81 SLP 0.9290
82 MTG 0.9289
83 EDO 0.9282
84 ATQ 0.9280
85 BU4 0.9274
86 6SP 0.9260
87 3ZS 0.9254
88 3BB 0.9254
89 NOE 0.9253
90 BUQ 0.9252
91 ITU 0.9236
92 TRI 0.9230
93 HBS 0.9204
94 OSM 0.9197
95 HBR 0.9191
96 ALQ 0.9188
97 PZO 0.9186
98 KCS 0.9184
99 BRJ 0.9181
100 MZ0 0.9177
101 QPT 0.9175
102 IMD 0.9166
103 NVI 0.9164
104 D2P 0.9163
105 GXV 0.9161
106 VSO 0.9159
107 3CL 0.9146
108 HUH 0.9146
109 ALF 0.9143
110 XIX 0.9135
111 HYN 0.9132
112 TF4 0.9104
113 DCE 0.9095
114 3BR 0.9086
115 MSF 0.9084
116 TAN 0.9082
117 BEF 0.9080
118 IPA 0.9080
119 CNH 0.9074
120 MTD 0.9065
121 78T 0.9060
122 2PO 0.9050
123 DXX 0.9038
124 2KT 0.9037
125 J3K 0.9037
126 25T 0.9022
127 KG7 0.9022
128 24T 0.9010
129 HIU 0.9005
130 3PY 0.8995
131 HSW 0.8980
132 SER 0.8974
133 TB0 0.8971
134 DSN 0.8968
135 B20 0.8954
136 1AC 0.8954
137 MMZ 0.8949
138 P1R 0.8946
139 HV2 0.8945
140 E60 0.8945
141 DMG 0.8945
142 CHT 0.8944
143 BXO 0.8943
144 DGY 0.8942
145 CEJ 0.8941
146 ISU 0.8940
147 1DH 0.8933
148 BVG 0.8933
149 9A7 0.8930
150 XAP 0.8927
151 MMQ 0.8927
152 CYH 0.8922
153 3AP 0.8922
154 13D 0.8921
155 9PO 0.8914
156 V1L 0.8914
157 0PY 0.8906
158 A2Q 0.8905
159 HSL 0.8899
160 BNZ 0.8898
161 MBN 0.8895
162 HRZ 0.8892
163 LGA 0.8888
164 PHZ 0.8888
165 4AP 0.8888
166 HVK 0.8887
167 DTI 0.8887
168 2AP 0.8887
169 MLI 0.8885
170 IPH 0.8881
171 DE2 0.8878
172 8FH 0.8872
173 WOT 0.8871
174 7EX 0.8868
175 PIH 0.8844
176 VN4 0.8838
177 FW5 0.8838
178 MB3 0.8836
179 HHN 0.8835
180 MLA 0.8834
181 GXE 0.8833
182 8CL 0.8830
183 PUT 0.8822
184 BVC 0.8820
185 03S 0.8815
186 2IM 0.8809
187 4AX 0.8800
188 ETX 0.8790
189 1SP 0.8785
190 HVQ 0.8780
191 DSS 0.8777
192 03W 0.8775
193 HLT 0.8770
194 KSW 0.8761
195 2EZ 0.8757
196 HUI 0.8756
197 HGW 0.8755
198 TTO 0.8754
199 FJO 0.8754
200 XPO 0.8747
201 PRI 0.8745
202 DMI 0.8740
203 3HL 0.8739
204 ETM 0.8735
205 TAU 0.8733
206 SMB 0.8729
207 DBB 0.8729
208 93B 0.8720
209 L60 0.8720
210 AAE 0.8713
211 DCY 0.8710
212 0CL 0.8710
213 A3B 0.8700
214 8X3 0.8700
215 BTL 0.8683
216 P2D 0.8659
217 3HR 0.8659
218 39J 0.8656
219 COM 0.8652
220 2RA 0.8647
221 TAY 0.8629
222 9SB 0.8619
223 IVA 0.8615
224 C2N 0.8608
225 2HE 0.8572
226 POA 0.8572
227 PE9 0.8558
228 P7I 0.8553
229 EFS 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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