Receptor
PDB id Resolution Class Description Source Keywords
1MRG 1.8 Å EC: 3.2.2.22 STUDIES ON CRYSTAL STRUCTURES ACTIVE CENTER GEOMETRY AND DEPURINE MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS MOMORDICA CHARANTIA RIBOSOME-INACTIVATING PROTEIN
Ref.: STUDIES ON CRYSTAL STRUCTURES, ACTIVE-CENTRE GEOMETRY AND DEPURINATING MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS. BIOCHEM.J. V. 309 285 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADN A:300;
Valid;
none;
submit data
267.241 C10 H13 N5 O4 c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MRH 2 Å EC: 3.2.2.22 STUDIES ON CRYSTAL STRUCTURES ACTIVE CENTER GEOMETRY AND DEPURINE MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS MOMORDICA CHARANTIA RIBOSOME-INACTIVATING PROTEIN
Ref.: STUDIES ON CRYSTAL STRUCTURES, ACTIVE-CENTRE GEOMETRY AND DEPURINATING MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS. BIOCHEM.J. V. 309 285 1995
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
2 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
3 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
4 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
5 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
6 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
7 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
8 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
9 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
2 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
3 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
4 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
7 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
8 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
9 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
10 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
11 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
12 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
13 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
14 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
15 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
16 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 = 700 uM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - TRE C12 H22 O11 C([C@@H]1[....
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
18 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
19 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
20 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
21 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
22 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
23 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
24 2QET - ADE C5 H5 N5 c1[nH]c2c(....
25 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
26 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
27 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
29 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
32 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
33 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
34 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
35 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
36 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
37 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
38 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
39 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
40 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
41 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
43 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
44 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
45 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
46 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
47 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADN; Similar ligands found: 286
No: Ligand ECFP6 Tc MDL keys Tc
1 XYA 1 1
2 ADN 1 1
3 RAB 1 1
4 5N5 0.811321 0.967742
5 5CD 0.796296 0.920635
6 A4D 0.796296 0.967742
7 MTA 0.758621 0.878788
8 EP4 0.754386 0.852941
9 M2T 0.741379 0.828571
10 DTA 0.741379 0.865672
11 AMP 0.709677 0.842857
12 A 0.709677 0.842857
13 3DH 0.704918 0.878788
14 ZAS 0.68254 0.84058
15 5AD 0.672727 0.854839
16 6RE 0.671875 0.830986
17 SRA 0.671875 0.797297
18 AMP MG 0.661538 0.819444
19 DSH 0.661538 0.842857
20 AOC 0.661538 0.907692
21 7D7 0.660714 0.875
22 A3N 0.651515 0.923077
23 A2D 0.651515 0.84507
24 ABM 0.651515 0.819444
25 J7C 0.651515 0.842857
26 ADP 0.647059 0.84507
27 S4M 0.641791 0.766234
28 GJV 0.641791 0.819444
29 3AM 0.640625 0.828571
30 AN2 0.637681 0.833333
31 A12 0.632353 0.810811
32 AP2 0.632353 0.810811
33 BA3 0.632353 0.84507
34 MAO 0.632353 0.75641
35 Y3J 0.627119 0.828125
36 AP5 0.623188 0.84507
37 5AS 0.623188 0.714286
38 B4P 0.623188 0.84507
39 ATP 0.619718 0.84507
40 5X8 0.619718 0.865672
41 SON 0.614286 0.786667
42 A7D 0.614286 0.909091
43 APC 0.611111 0.810811
44 AQP 0.611111 0.84507
45 5FA 0.611111 0.84507
46 2FA 0.606557 0.924242
47 26A 0.606557 0.893939
48 M33 0.605634 0.833333
49 CA0 0.605634 0.821918
50 AU1 0.605634 0.821918
51 MHZ 0.605634 0.75641
52 ADP MG 0.605634 0.808219
53 ADX 0.605634 0.759494
54 AGS 0.60274 0.8
55 AD9 0.60274 0.821918
56 SAP 0.60274 0.8
57 2AM 0.6 0.842857
58 SFG 0.597222 0.850746
59 50T 0.597222 0.833333
60 BEF ADP 0.597222 0.786667
61 ACP 0.597222 0.821918
62 ADP BEF 0.597222 0.786667
63 MTP 0.590164 0.852941
64 APR 0.589041 0.84507
65 PRX 0.589041 0.797297
66 AR6 0.589041 0.84507
67 A3G 0.588235 0.938462
68 TAT 0.586667 0.810811
69 ACQ 0.586667 0.821918
70 A3P 0.585714 0.816901
71 RBY 0.581081 0.810811
72 ADV 0.581081 0.810811
73 SA8 0.581081 0.794521
74 ADP PO3 0.581081 0.842857
75 A5D 0.581081 0.865672
76 1DA 0.580645 1
77 6MD 0.580645 0.952381
78 ADQ 0.575 0.847222
79 OVE 0.573529 0.808219
80 SAH 0.573333 0.84058
81 SAI 0.573333 0.828571
82 ATP MG 0.573333 0.808219
83 G5A 0.573333 0.714286
84 A22 0.56962 0.833333
85 GAP 0.565789 0.821918
86 ANP 0.565789 0.821918
87 SAM 0.565789 0.773333
88 NEC 0.565217 0.876923
89 3AD 0.564516 0.951613
90 25A 0.5625 0.819444
91 7D5 0.560606 0.780822
92 AAT 0.558442 0.819444
93 5AL 0.558442 0.808219
94 EEM 0.558442 0.773333
95 ATF 0.551282 0.810811
96 ADP ALF 0.551282 0.776316
97 A5A 0.551282 0.719512
98 ALF ADP 0.551282 0.776316
99 CC5 0.55 0.935484
100 A3S 0.547945 0.953125
101 VO4 ADP 0.544304 0.808219
102 ADP VO4 0.544304 0.808219
103 SSA 0.544304 0.73494
104 SMM 0.544304 0.74359
105 ANP MG 0.544304 0.776316
106 S7M 0.544304 0.773333
107 SRP 0.544304 0.810811
108 QQX 0.544118 0.756757
109 S8M 0.54321 0.805556
110 ADP BMA 0.542169 0.847222
111 A2P 0.541667 0.802817
112 3D1 0.539683 0.907692
113 3L1 0.539683 0.907692
114 PAP 0.539474 0.830986
115 52H 0.5375 0.694118
116 54H 0.5375 0.702381
117 VMS 0.5375 0.702381
118 LSS 0.536585 0.678161
119 ACK 0.536232 0.811594
120 QQY 0.536232 0.767123
121 A3T 0.533333 0.968254
122 TSB 0.530864 0.731707
123 MAP 0.530864 0.8
124 53H 0.530864 0.694118
125 DAL AMP 0.530864 0.808219
126 5CA 0.530864 0.73494
127 GEK 0.52439 0.805556
128 8QN 0.52439 0.808219
129 OOB 0.52439 0.808219
130 5SV 0.52439 0.75641
131 OAD 0.52381 0.821918
132 25L 0.523256 0.833333
133 PPS 0.518987 0.7375
134 DSZ 0.518072 0.714286
135 4AD 0.518072 0.8
136 NSS 0.518072 0.714286
137 0UM 0.518072 0.808219
138 A1R 0.518072 0.813333
139 AMO 0.518072 0.810811
140 PAJ 0.518072 0.792208
141 A A 0.517647 0.819444
142 6CR 0.515152 0.910448
143 RP1 0.514286 0.77027
144 SP1 0.514286 0.77027
145 2VA 0.513158 0.938462
146 62X 0.511905 0.74359
147 00A 0.511905 0.766234
148 NVA LMS 0.511905 0.678161
149 DLL 0.511905 0.808219
150 AHX 0.511905 0.802632
151 3OD 0.511628 0.821918
152 ME8 0.511628 0.728395
153 PTJ 0.511628 0.75641
154 7D3 0.506849 0.783784
155 V3L 0.506329 0.819444
156 K15 0.505882 0.763158
157 3UK 0.505882 0.797297
158 LEU LMS 0.505882 0.678161
159 A6D 0.505882 0.763158
160 GSU 0.5 0.694118
161 2BA 0.5 0.814286
162 KAA 0.5 0.689655
163 PR8 0.5 0.759494
164 AD3 0.5 1
165 P5A 0.5 0.681818
166 CMP 0.5 0.826087
167 NVA 2AD 0.5 0.867647
168 ATR 0.5 0.816901
169 5F1 0.5 0.80597
170 LAD 0.5 0.769231
171 WAQ 0.5 0.766234
172 ATP A A A 0.494382 0.830986
173 FYA 0.494253 0.808219
174 BIS 0.494253 0.789474
175 SXZ 0.494253 0.773333
176 NB8 0.494253 0.779221
177 TXA 0.494253 0.810811
178 JB6 0.494253 0.766234
179 1ZZ 0.494253 0.728395
180 SO8 0.493671 0.924242
181 VRT 0.493671 0.897059
182 IVH 0.493333 0.835616
183 KB1 0.488636 0.783784
184 MYR AMP 0.488636 0.728395
185 2A5 0.487179 0.797297
186 NOC 0.484375 0.903226
187 4UV 0.483516 0.776316
188 9SN 0.483146 0.75641
189 A2R 0.481928 0.833333
190 7D4 0.480519 0.783784
191 FA5 0.477778 0.786667
192 YAP 0.477778 0.776316
193 D3Y 0.47619 0.924242
194 AFH 0.473118 0.792208
195 AR6 AR6 0.473118 0.819444
196 YSA 0.472527 0.694118
197 XAH 0.472527 0.75
198 TYR AMP 0.472527 0.786667
199 TBN 0.46875 0.983607
200 3BH 0.46875 0.953125
201 AMP DBH 0.467391 0.821918
202 101 0.465753 0.780822
203 LAQ 0.463158 0.728395
204 TO1 0.462687 0.952381
205 7C5 0.462366 0.819444
206 G3A 0.462366 0.779221
207 UPA 0.459184 0.813333
208 LPA AMP 0.458333 0.728395
209 4UU 0.457447 0.776316
210 7MD 0.457447 0.772152
211 G5P 0.457447 0.779221
212 A A A 0.454545 0.808219
213 5ID 0.454545 0.923077
214 GTA 0.452632 0.75
215 TAD 0.452632 0.769231
216 4YB 0.452632 0.678161
217 KH3 0.452632 0.776316
218 3NZ 0.449438 0.884058
219 TYM 0.44898 0.786667
220 OMR 0.44898 0.740741
221 WSA 0.44898 0.702381
222 AHZ 0.447917 0.728395
223 ARG AMP 0.447917 0.740741
224 139 0.445545 0.782051
225 48N 0.443299 0.779221
226 YLP 0.443299 0.731707
227 ARJ 0.441176 0.857143
228 AFX 0.441176 0.768116
229 AV2 0.440476 0.77027
230 D5M 0.44 0.756757
231 DA 0.44 0.756757
232 5J9 0.43956 0.773333
233 TXD 0.438776 0.789474
234 NAX 0.438776 0.759494
235 6V0 0.438776 0.779221
236 UP5 0.438776 0.8
237 NXX 0.438776 0.810811
238 DND 0.438776 0.810811
239 NAI 0.438776 0.789474
240 4UW 0.438776 0.746835
241 PO4 PO4 A A A A PO4 0.438202 0.802817
242 NA7 0.438202 0.810811
243 MZR 0.4375 0.859375
244 V1N 0.43617 0.819444
245 HO4 0.434783 0.952381
246 649 0.434343 0.662921
247 AF3 ADP 3PG 0.434343 0.746835
248 TXE 0.434343 0.789474
249 ALF ADP 3PG 0.434343 0.746835
250 LA8 ALF 3PG 0.434343 0.746835
251 IMO 0.434211 0.777778
252 3AT 0.433735 0.819444
253 G A A A 0.432692 0.779221
254 YLB 0.43 0.731707
255 YLC 0.43 0.75
256 AP0 0.43 0.779221
257 7MC 0.43 0.753086
258 4TC 0.43 0.779221
259 SGV 0.428571 0.967742
260 BS5 0.427184 0.674157
261 A4P 0.425743 0.73494
262 IOT 0.421569 0.722892
263 DAT 0.419753 0.76
264 COD 0.419048 0.72619
265 YLA 0.417476 0.731707
266 ADJ 0.417476 0.740741
267 T5A 0.417476 0.731707
268 AS 0.415584 0.717949
269 J1D 0.415094 0.625
270 0XU 0.414634 0.823529
271 CNA 0.413462 0.810811
272 AYB 0.413462 0.722892
273 103 0.413333 0.716216
274 A U 0.411765 0.8
275 GMP 0.410959 0.882353
276 NAD IBO 0.409524 0.776316
277 GGZ 0.409091 0.7125
278 ITT 0.407407 0.791667
279 BTX 0.40566 0.710843
280 NAD 0.40566 0.808219
281 4TA 0.40566 0.719512
282 SFB 0.401961 0.709302
283 U A G G 0.401869 0.766234
284 BT5 0.401869 0.702381
285 DZD 0.401869 0.769231
286 DTP 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MRH; Ligand: FMC; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 1mrh.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ETR 5RW 0.006373 0.45031 None
2 5ETR APC 0.006373 0.45031 None
3 2QX0 APC 0.004805 0.42844 None
4 1ECM TSA 0.01142 0.40489 None
5 5MIL DUP 0.01988 0.40382 1.48515
6 5TWJ SAM 0.02856 0.40245 1.85185
7 5AA4 6X4 0.04385 0.40287 2.28137
8 5UNJ RJW 0.007853 0.42227 2.44898
9 1ZDU P3A 0.02738 0.40772 2.44898
10 1YP0 PEF 0.008024 0.43109 2.51046
11 3ZS7 ATP 0.01727 0.41382 2.6616
12 3ABA FLI 0.03889 0.4057 2.6616
13 1N46 PFA 0.03527 0.40189 2.71318
14 3BBD SAH 0.008468 0.42265 2.92683
15 1XSE NDP 0.02279 0.42744 3.04183
16 4CD6 IFM BMA 0.0122 0.4008 3.04183
17 3M6P BB2 0.02056 0.40115 3.10881
18 1O5O U5P 0.008548 0.41601 3.16742
19 3SJ7 NDP 0.02273 0.41591 3.1746
20 3LCV SAM 0.007809 0.43332 3.20285
21 1GHE ACO 0.02176 0.41013 3.38983
22 5IR4 ZPE 0.009207 0.45005 3.42205
23 4IDC NDP 0.01788 0.42619 3.42205
24 4IDC 1XX 0.01788 0.42619 3.42205
25 5X62 SAH 0.01634 0.40816 3.42205
26 4INB 1F6 0.0201 0.40714 3.42466
27 2OYS FMN 0.02634 0.40271 3.71901
28 2BVL UDP 0.03023 0.40264 3.80228
29 2BVL GLC 0.03023 0.40264 3.80228
30 1Q8A HCS 0.01362 0.40137 3.80228
31 1P9P SAH 0.02563 0.4049 3.83142
32 1EDO NAP 0.01802 0.42488 4.09836
33 3EBL GA4 0.02117 0.40764 4.18251
34 1FM9 9CR 0.0261 0.40129 4.20168
35 1BKC INN 0.01243 0.40791 4.29688
36 5CSD ACD 0.03724 0.41382 4.40252
37 1ATL 0QI 0.01485 0.41723 4.9505
38 3AIA SAM 0.003333 0.441 5.21327
39 1R27 MGD 0.0447 0.40756 5.32319
40 5OCA 9QZ 0.01338 0.41924 5.55556
41 5LWY OLA 0.01531 0.41146 5.60748
42 4RW3 PLM 0.01192 0.43286 6.08365
43 5IXK 6EW 0.04263 0.40354 6.14035
44 1FL2 FAD 0.04494 0.41019 6.84411
45 5X8G S0N 0.04877 0.41389 7.01031
46 5L7G 6QE 0.03074 0.40077 7.21311
47 1TMM APC 0.007644 0.44108 7.59494
48 1TMM HHR 0.007456 0.44029 7.59494
49 2FP2 TSA 0.01474 0.41229 7.83133
50 3RG9 WRA 0.03983 0.41221 7.91667
51 3RG9 NDP 0.03533 0.41221 7.91667
52 3AD8 NAD 0.04453 0.40569 8.36502
53 3QWI NAP 0.04213 0.40491 8.36502
54 1JQ9 PHE LEU SER TYR LYS 0.01655 0.42686 9.09091
55 1Q3A NGH 0.01717 0.40091 9.69697
56 2GJ3 FAD 0.01398 0.41347 10
57 2QJY SMA 0.02157 0.41319 12.2995
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