Receptor
PDB id Resolution Class Description Source Keywords
2E1A 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FFRP-DM1 PYROCOCCUS HORIKOSHII TRANSCRIPTIONAL REGULATORY PROTEIN ARCHAEA TRANSCRIPTION
Ref.: A STRUCTURAL CODE FOR DISCRIMINATING BETWEEN TRANSC SIGNALS REVEALED BY THE FEAST/FAMINE REGULATORY PRO IN COMPLEX WITH LIGANDS STRUCTURE V. 15 1325 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MSE B:401;
D:301;
Valid;
Valid;
none;
none;
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196.106 C5 H11 N O2 Se C[Se]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E1A 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FFRP-DM1 PYROCOCCUS HORIKOSHII TRANSCRIPTIONAL REGULATORY PROTEIN ARCHAEA TRANSCRIPTION
Ref.: A STRUCTURAL CODE FOR DISCRIMINATING BETWEEN TRANSC SIGNALS REVEALED BY THE FEAST/FAMINE REGULATORY PRO IN COMPLEX WITH LIGANDS STRUCTURE V. 15 1325 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2E1A - MSE C5 H11 N O2 Se C[Se]CC[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2E1A - MSE C5 H11 N O2 Se C[Se]CC[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 2E1A - MSE C5 H11 N O2 Se C[Se]CC[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MSE; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 MSE 1 1
2 DAB 0.517241 0.617647
3 NVA 0.5 0.733333
4 HSE 0.466667 0.6
5 DBB 0.464286 0.633333
6 ABA 0.464286 0.633333
7 ORN 0.454545 0.636364
8 HCS 0.451613 0.65625
9 ONL 0.441176 0.69697
10 NLE 0.441176 0.741935
11 DLY 0.428571 0.617647
12 MET 0.428571 0.9
13 MED 0.428571 0.9
14 DGL 0.424242 0.606061
15 GGL 0.424242 0.606061
16 GLU 0.424242 0.606061
17 M3L 0.421053 0.613636
18 MHO 0.416667 0.658537
19 SME 0.416667 0.658537
20 LEU 0.40625 0.645161
21 C2N 0.4 0.612903
Similar Ligands (3D)
Ligand no: 1; Ligand: MSE; Similar ligands found: 334
No: Ligand Similarity coefficient
1 2CO 0.9754
2 MPJ 0.9716
3 LYN 0.9655
4 LYS 0.9641
5 KMT 0.9542
6 9ON 0.9517
7 OGA 0.9435
8 AKG 0.9415
9 CSS 0.9375
10 GLN 0.9372
11 ASP 0.9362
12 NWH 0.9334
13 MPH 0.9311
14 SLZ 0.9301
15 8SZ 0.9278
16 258 0.9263
17 9X7 0.9256
18 AL0 0.9246
19 HTX 0.9243
20 HL5 0.9228
21 7OD 0.9224
22 3OM 0.9223
23 3OL 0.9223
24 ASN 0.9222
25 SKJ 0.9215
26 PEL 0.9207
27 CUW 0.9197
28 VAH 0.9195
29 2HG 0.9190
30 SD4 0.9184
31 NLP 0.9179
32 AG2 0.9177
33 URQ 0.9172
34 2RH 0.9169
35 KQY 0.9168
36 69O 0.9167
37 URP 0.9165
38 2IT 0.9163
39 THE 0.9161
40 6NA 0.9159
41 ILE 0.9153
42 S2G 0.9144
43 ONH 0.9140
44 HPN 0.9135
45 CEE 0.9128
46 N6C 0.9121
47 N4B 0.9118
48 TZE 0.9116
49 FP1 0.9115
50 LMR 0.9114
51 ACA 0.9101
52 261 0.9101
53 SHV 0.9097
54 MLE 0.9091
55 9YL 0.9090
56 49F 0.9079
57 0VT 0.9076
58 CYS 0.9074
59 MLT 0.9068
60 2FT 0.9061
61 HGA 0.9055
62 DAV 0.9052
63 5XA 0.9052
64 MLZ 0.9050
65 PEA 0.9043
66 6XA 0.9038
67 UN1 0.9031
68 BNF 0.9031
69 BHH 0.9027
70 16D 0.9026
71 CXF 0.9023
72 268 0.9023
73 7C3 0.9022
74 HSM 0.9022
75 B3M 0.9021
76 CMS 0.9020
77 40E 0.9013
78 SEP 0.9010
79 MD0 0.9010
80 MT2 0.9007
81 1SP 0.9006
82 PEP 0.9001
83 AEF 0.9001
84 DAL DAL 0.9000
85 CRN 0.8998
86 2EH 0.8996
87 HZP 0.8996
88 TAR 0.8995
89 HY1 0.8994
90 RBJ 0.8993
91 DZA 0.8992
92 OPE 0.8990
93 DAS 0.8984
94 PRA 0.8983
95 SGL 0.8982
96 8GL 0.8981
97 NMH 0.8981
98 GUA 0.8980
99 DPF 0.8972
100 271 0.8971
101 JZ4 0.8967
102 R9M 0.8967
103 3LR 0.8964
104 ALA ALA 0.8962
105 TEO 0.8959
106 OAA 0.8958
107 OCT 0.8955
108 9YT 0.8953
109 GJZ 0.8949
110 NYL 0.8947
111 JYD 0.8944
112 PAC 0.8944
113 VKC 0.8943
114 2LP 0.8942
115 COI 0.8940
116 GLY GLY 0.8940
117 NTU 0.8938
118 MHN 0.8938
119 DGN 0.8935
120 SHO 0.8927
121 NXA 0.8926
122 2FM 0.8925
123 VAL 0.8924
124 AHB 0.8918
125 51F 0.8918
126 PG0 0.8917
127 MXN 0.8913
128 OKG 0.8913
129 LER 0.8913
130 LT1 0.8912
131 IHG 0.8906
132 QDK 0.8905
133 I1E 0.8900
134 TZL 0.8898
135 PGA 0.8897
136 JZ7 0.8896
137 BSX 0.8895
138 YRL 0.8892
139 OOG 0.8890
140 PG3 0.8888
141 4FA 0.8886
142 MAE 0.8885
143 DTL 0.8884
144 BHL 0.8883
145 HPV 0.8883
146 2AS 0.8882
147 ISZ 0.8882
148 OEG 0.8880
149 LDP 0.8879
150 ABU 0.8876
151 PZI 0.8872
152 MNN 0.8872
153 MSL 0.8871
154 MEQ 0.8867
155 IXW 0.8866
156 8EW 0.8865
157 RNS 0.8863
158 FEH 0.8863
159 SRT 0.8862
160 SR1 0.8860
161 KMH 0.8856
162 6JN 0.8850
163 NIZ 0.8848
164 LEA 0.8847
165 ROR 0.8843
166 9J3 0.8840
167 OSE 0.8837
168 AKB 0.8835
169 9CL 0.8835
170 PO6 0.8834
171 DIR 0.8833
172 7BC 0.8832
173 UGC 0.8831
174 ZGL 0.8830
175 1DJ 0.8828
176 M3P 0.8827
177 ITN 0.8825
178 RB5 0.8825
179 SMN 0.8824
180 7WG 0.8823
181 XYL 0.8821
182 GZ3 0.8820
183 SYM 0.8820
184 QY9 0.8817
185 264 0.8816
186 XUL 0.8815
187 98J 0.8815
188 SSB 0.8810
189 SYN 0.8809
190 SKG 0.8809
191 3PG 0.8808
192 9X6 0.8807
193 KOJ 0.8806
194 AJ3 0.8806
195 SER 0.8806
196 3MV 0.8805
197 3HG 0.8804
198 4SD 0.8804
199 Q07 0.8802
200 CFI 0.8801
201 OCA 0.8801
202 MEV 0.8798
203 CIZ 0.8797
204 JFJ 0.8797
205 4XR 0.8794
206 O8Y 0.8789
207 S8V 0.8789
208 ABN 0.8788
209 HCI 0.8788
210 THR 0.8787
211 3HP 0.8773
212 FK8 0.8773
213 PYJ 0.8773
214 I4B 0.8771
215 COM 0.8771
216 PBA 0.8768
217 XLS 0.8765
218 TIH 0.8765
219 2D8 0.8764
220 650 0.8763
221 HIS 0.8763
222 M58 0.8762
223 4VP 0.8758
224 SSN 0.8756
225 1LN 0.8753
226 LFC 0.8753
227 SC2 0.8749
228 A8C 0.8749
229 KIV 0.8747
230 PEQ 0.8746
231 PRY 0.8744
232 BP9 0.8742
233 Q9Z 0.8737
234 MUC 0.8737
235 42J 0.8735
236 I2M 0.8731
237 K6H 0.8730
238 PLU 0.8727
239 SIN 0.8727
240 EDG 0.8727
241 A20 0.8725
242 BPW 0.8723
243 APY 0.8723
244 PPR 0.8719
245 DYT 0.8717
246 RAT 0.8717
247 FBJ 0.8712
248 DE2 0.8711
249 G3P 0.8709
250 HG3 0.8709
251 SOL 0.8709
252 NMG 0.8709
253 AT3 0.8705
254 03W 0.8704
255 HSO 0.8703
256 MRY 0.8703
257 URO 0.8702
258 1SH 0.8700
259 HDA 0.8694
260 FW5 0.8691
261 ZBT 0.8689
262 EHM 0.8688
263 K6V 0.8687
264 4MV 0.8687
265 13P 0.8686
266 BNS 0.8686
267 263 0.8686
268 AMC 0.8684
269 HL4 0.8682
270 B24 0.8680
271 O45 0.8678
272 2KT 0.8678
273 ICF 0.8677
274 R67 0.8677
275 0V5 0.8675
276 23W 0.8675
277 4LR 0.8673
278 IOM 0.8668
279 0L1 0.8667
280 CHH 0.8665
281 OTR 0.8665
282 SMB 0.8663
283 RJY 0.8661
284 GP9 0.8654
285 IZC 0.8653
286 3SL 0.8652
287 X1S 0.8652
288 ACH 0.8650
289 DCY 0.8647
290 PBC 0.8646
291 TLA 0.8645
292 HIO 0.8645
293 RSO 0.8644
294 XBT 0.8641
295 SHA 0.8641
296 LLQ 0.8640
297 SPV 0.8640
298 S2P 0.8640
299 SS2 0.8639
300 2PG 0.8632
301 ZZ3 0.8632
302 ETM 0.8630
303 NK2 0.8623
304 AEG 0.8620
305 B40 0.8620
306 T9G 0.8618
307 DTU 0.8616
308 EV0 0.8603
309 BAM 0.8601
310 152 0.8600
311 FBM 0.8597
312 54D 0.8595
313 PGH 0.8594
314 HUI 0.8591
315 9SB 0.8590
316 FUM 0.8589
317 4JM 0.8580
318 NTN 0.8577
319 0OC 0.8576
320 G3H 0.8572
321 9RW 0.8571
322 CCU 0.8571
323 H95 0.8570
324 BEN 0.8568
325 GRO 0.8568
326 URS 0.8564
327 DSN 0.8564
328 FBA 0.8563
329 NCA 0.8554
330 FSG 0.8553
331 PBN 0.8548
332 3H2 0.8543
333 AC5 0.8526
334 5XB 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E1A; Ligand: MSE; 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: 2e1a.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2E1A; Ligand: MSE; 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: 2e1a.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2E1A; Ligand: MSE; 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: 2e1a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2E1A; Ligand: MSE; 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: 2e1a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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