Receptor
PDB id Resolution Class Description Source Keywords
3IWD 1.9 Å EC: 4.1.1.50 T. MARITIMA ADOMETDC COMPLEX WITH 5'-DEOXY-5'-DIMETHYL THIOA THERMOTOGA MARITIMA AUTOCATALYTIC CLEAVAGE DECARBOXYLASE LYASE POLYAMINE BIOSPYRUVATE S-ADENOSYL-L-METHIONINE SCHIFF BASE SPERMIDINE BIOSYNTHESIS ZYMOGEN
Ref.: COMPLEXES OF THERMOTOGA MARITIMAS-ADENOSYLMETHIONIN DECARBOXYLASE PROVIDE INSIGHTS INTO SUBSTRATE SPECI ACTA CRYSTALLOGR.,SECT.D V. 66 181 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M2T A:368;
D:368;
Valid;
Valid;
none;
none;
submit data
313.376 C12 H19 N5 O3 S CS(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IWD 1.9 Å EC: 4.1.1.50 T. MARITIMA ADOMETDC COMPLEX WITH 5'-DEOXY-5'-DIMETHYL THIOA THERMOTOGA MARITIMA AUTOCATALYTIC CLEAVAGE DECARBOXYLASE LYASE POLYAMINE BIOSPYRUVATE S-ADENOSYL-L-METHIONINE SCHIFF BASE SPERMIDINE BIOSYNTHESIS ZYMOGEN
Ref.: COMPLEXES OF THERMOTOGA MARITIMAS-ADENOSYLMETHIONIN DECARBOXYLASE PROVIDE INSIGHTS INTO SUBSTRATE SPECI ACTA CRYSTALLOGR.,SECT.D V. 66 181 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3IWD - M2T C12 H19 N5 O3 S CS(C)C[C@@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3IWD - M2T C12 H19 N5 O3 S CS(C)C[C@@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3IWD - M2T C12 H19 N5 O3 S CS(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M2T; Similar ligands found: 257
No: Ligand ECFP6 Tc MDL keys Tc
1 M2T 1 1
2 RAB 0.741379 0.828571
3 ADN 0.741379 0.828571
4 XYA 0.741379 0.828571
5 S4M 0.720588 0.844156
6 5N5 0.716667 0.828571
7 5CD 0.704918 0.84058
8 A4D 0.704918 0.855072
9 EP4 0.698413 0.941176
10 MTA 0.676923 0.940298
11 DTA 0.661538 0.819444
12 3DH 0.656716 0.884058
13 SAM 0.636364 0.878378
14 5AD 0.622951 0.80597
15 MAO 0.616438 0.765432
16 LMS 0.614286 0.705882
17 ZAS 0.614286 0.797297
18 A 0.614286 0.753247
19 AMP 0.614286 0.753247
20 S7M 0.6125 0.828947
21 SMM 0.6125 0.868421
22 ABM 0.611111 0.779221
23 SRA 0.605634 0.7375
24 6RE 0.605634 0.766234
25 DSH 0.597222 0.8
26 AOC 0.597222 0.830986
27 AP2 0.594595 0.707317
28 A12 0.594595 0.707317
29 A2D 0.589041 0.734177
30 J7C 0.589041 0.753247
31 A3N 0.589041 0.819444
32 5AS 0.586667 0.685393
33 GJV 0.581081 0.75641
34 BA3 0.573333 0.734177
35 GEK 0.571429 0.837838
36 M33 0.571429 0.769231
37 MHZ 0.571429 0.765432
38 B4P 0.565789 0.734177
39 ADP 0.565789 0.734177
40 AP5 0.565789 0.734177
41 5X8 0.564103 0.84507
42 ACP 0.564103 0.716049
43 7D7 0.5625 0.75
44 Y3J 0.560606 0.757143
45 A7D 0.558442 0.833333
46 AN2 0.558442 0.725
47 AT4 0.558442 0.728395
48 SON 0.558442 0.707317
49 PRX 0.556962 0.759494
50 APC 0.556962 0.707317
51 ADX 0.551282 0.705882
52 CA0 0.551282 0.716049
53 AU1 0.551282 0.716049
54 ADV 0.55 0.707317
55 SA8 0.55 0.826667
56 RBY 0.55 0.707317
57 EEM 0.548781 0.828947
58 50T 0.544304 0.725
59 SFG 0.544304 0.780822
60 HEJ 0.544304 0.734177
61 ATP 0.544304 0.734177
62 AR6 0.5375 0.734177
63 5FA 0.5375 0.734177
64 APR 0.5375 0.734177
65 AQP 0.5375 0.734177
66 ACQ 0.536585 0.716049
67 3AM 0.534247 0.717949
68 A3G 0.533333 0.783784
69 NEC 0.533333 0.777778
70 A5D 0.530864 0.819444
71 ADP PO3 0.530864 0.776316
72 AD9 0.530864 0.716049
73 AGS 0.530864 0.719512
74 SAP 0.530864 0.719512
75 5AL 0.53012 0.746835
76 3AD 0.529412 0.814286
77 SAI 0.52439 0.786667
78 SAH 0.52439 0.821918
79 G5A 0.52439 0.666667
80 A5A 0.52381 0.709302
81 TAT 0.518072 0.728395
82 GAP 0.518072 0.7375
83 ANP 0.518072 0.716049
84 T99 0.518072 0.728395
85 6YZ 0.517647 0.716049
86 AAT 0.511905 0.75641
87 54H 0.511628 0.732558
88 VMS 0.511628 0.732558
89 52H 0.511628 0.724138
90 ATF 0.505882 0.707317
91 ALF ADP 0.505882 0.719512
92 ADP ALF 0.505882 0.719512
93 53H 0.505747 0.724138
94 DAL AMP 0.505747 0.769231
95 TSB 0.505747 0.701149
96 VO4 ADP 0.5 0.746835
97 5SV 0.5 0.722892
98 9ZA 0.5 0.753086
99 A3S 0.5 0.794521
100 ADP VO4 0.5 0.746835
101 9ZD 0.5 0.753086
102 SSA 0.5 0.666667
103 SRP 0.5 0.707317
104 8QN 0.5 0.746835
105 2AM 0.5 0.708861
106 4AD 0.494382 0.719512
107 PAJ 0.494382 0.756098
108 0UM 0.494382 0.769231
109 LSS 0.494382 0.727273
110 A3P 0.493671 0.730769
111 QQX 0.493333 0.679012
112 CC5 0.492537 0.826087
113 62X 0.488889 0.820513
114 NVA LMS 0.488889 0.7
115 MAP 0.488636 0.698795
116 A22 0.488636 0.725
117 8X1 0.488636 0.645161
118 5CA 0.488636 0.666667
119 A3T 0.487805 0.830986
120 QQY 0.486842 0.6875
121 ACK 0.486842 0.701299
122 7D5 0.486486 0.679012
123 9X8 0.483516 0.740741
124 LEU LMS 0.483516 0.738636
125 K15 0.483516 0.772152
126 OAD 0.483516 0.7375
127 S8M 0.483146 0.789474
128 OOB 0.483146 0.725
129 25A 0.483146 0.734177
130 OVE 0.480519 0.703704
131 26A 0.478873 0.871429
132 PR8 0.478261 0.666667
133 DSZ 0.477778 0.666667
134 ADQ 0.477778 0.716049
135 NSS 0.477778 0.685393
136 A3R 0.477778 0.690476
137 AMO 0.477778 0.707317
138 A1R 0.477778 0.690476
139 2BA 0.475 0.727273
140 CMP 0.475 0.736842
141 B5M 0.473684 0.719512
142 3OD 0.473118 0.7375
143 1ZZ 0.473118 0.697674
144 PTJ 0.473118 0.765432
145 ME8 0.473118 0.759036
146 TXA 0.473118 0.728395
147 SXZ 0.473118 0.853333
148 9K8 0.473118 0.663043
149 NB8 0.473118 0.682353
150 00A 0.472527 0.690476
151 DLL 0.472527 0.725
152 AHX 0.472527 0.682353
153 MYR AMP 0.468085 0.717647
154 SP1 0.467532 0.7125
155 RP1 0.467532 0.7125
156 ADP BMA 0.467391 0.7375
157 A6D 0.467391 0.75
158 3UK 0.467391 0.716049
159 MTP 0.464789 0.783784
160 3D1 0.464789 0.756757
161 3L1 0.464789 0.756757
162 A A 0.462366 0.75641
163 P5A 0.462366 0.638298
164 WAQ 0.462366 0.690476
165 KAA 0.462366 0.645161
166 LAD 0.462366 0.674419
167 B5V 0.462366 0.707317
168 GSU 0.462366 0.666667
169 PAP 0.458824 0.721519
170 6MD 0.458333 0.842857
171 B5Y 0.458333 0.719512
172 2FA 0.458333 0.773333
173 YAP 0.458333 0.698795
174 JB6 0.457447 0.710843
175 BIS 0.457447 0.690476
176 FYA 0.457447 0.725
177 A2P 0.45679 0.717949
178 7MC 0.456311 0.662921
179 D3Y 0.455556 0.773333
180 GA7 0.454545 0.75
181 YSA 0.453608 0.666667
182 25L 0.452632 0.725
183 KB1 0.452632 0.746835
184 2VA 0.452381 0.859155
185 5F1 0.452055 0.739726
186 TYR AMP 0.44898 0.719512
187 9SN 0.447917 0.682353
188 7D3 0.444444 0.662651
189 ATP A A A 0.443299 0.766234
190 FA5 0.443299 0.707317
191 8PZ 0.443299 0.666667
192 PPS 0.443182 0.686047
193 NVA 2AD 0.44186 0.813333
194 7MD 0.44 0.659091
195 XAH 0.438776 0.659091
196 1DA 0.438356 0.828571
197 SO8 0.436782 0.847222
198 VRT 0.436782 0.8
199 NOC 0.43662 0.746479
200 GTA 0.435644 0.717647
201 TAD 0.435644 0.694118
202 DQV 0.435644 0.725
203 KH3 0.435644 0.7625
204 4UV 0.434343 0.698795
205 AMP DBH 0.434343 0.7375
206 V3L 0.431818 0.734177
207 3NZ 0.431579 0.789474
208 AHZ 0.431373 0.717647
209 2A5 0.430233 0.674699
210 G3A 0.43 0.682353
211 7C5 0.43 0.734177
212 YLB 0.428571 0.681818
213 YLP 0.427184 0.662921
214 48N 0.427184 0.702381
215 ARG AMP 0.425743 0.670455
216 AFH 0.425743 0.674419
217 4UU 0.425743 0.698795
218 G5P 0.425743 0.682353
219 AR6 AR6 0.425743 0.75641
220 ATR 0.425287 0.708861
221 7D4 0.423529 0.662651
222 UP5 0.423077 0.698795
223 4UW 0.423077 0.714286
224 AV2 0.422222 0.670732
225 4YB 0.421569 0.652174
226 OMR 0.419048 0.689655
227 WSA 0.419048 0.674157
228 ARJ 0.418919 0.732394
229 COD 0.418182 0.715909
230 LAQ 0.417476 0.678161
231 4TC 0.415094 0.682353
232 AP0 0.415094 0.702381
233 YLC 0.415094 0.678161
234 8Q2 0.415094 0.645161
235 LPA AMP 0.413462 0.697674
236 A2R 0.413043 0.725
237 NAX 0.409524 0.666667
238 NXX 0.409524 0.728395
239 TXD 0.409524 0.710843
240 DND 0.409524 0.728395
241 NAI 0.409524 0.690476
242 6V0 0.409524 0.682353
243 101 0.407407 0.679012
244 A A A 0.40625 0.746835
245 V1N 0.405941 0.734177
246 TYM 0.40566 0.707317
247 AF3 ADP 3PG 0.40566 0.694118
248 TXE 0.40566 0.690476
249 649 0.40566 0.638298
250 T5A 0.40367 0.662921
251 F0P 0.401869 0.75641
252 UPA 0.401869 0.690476
253 CNA 0.4 0.728395
254 IVH 0.4 0.772152
255 AFX 0.4 0.662338
256 AYB 0.4 0.674157
257 3AT 0.4 0.7125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IWD; Ligand: M2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3iwd.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IWD; Ligand: M2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3iwd.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3IWD; Ligand: M2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3iwd.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3IWD; Ligand: M2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3iwd.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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