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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
- Family 90% : .ZIP | .CSV
- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 197 families. | |||||
1 | 3GJD | - | BOG | C14 H28 O6 | CCCCCCCCO[.... |
2 | 4MMB | - | SRE | C17 H17 Cl2 N | CN[C@H]1CC.... |
3 | 3MPQ | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
4 | 3F3A | Ki = 64800 nM | TRP | C11 H12 N2 O2 | c1ccc2c(c1.... |
5 | 3F3E | Kd = 20 nM | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
6 | 2Q72 | ic50 = 2090 uM | IXX | C19 H24 N2 | CN(C)CCCN1.... |
7 | 2A65 | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
8 | 4MME | Kd = 318 nM | 29Q | C16 H13 Cl N2 O | c1ccc2c(c1.... |
9 | 3F3C | Ki = 950 nM | PFF | C9 H10 F N O2 | c1cc(ccc1C.... |
10 | 3USG | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
11 | 3USP | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
12 | 3GWU | ic50 = 19.7 uM | SRE | C17 H17 Cl2 N | CN[C@H]1CC.... |
13 | 2QEI | ic50 ~ 5 uM | CXX | C19 H23 Cl N2 | CN(C)CCCN1.... |
14 | 3F4I | - | MSE | C5 H11 N O2 Se | C[Se]CC[C@.... |
15 | 3GWW | ic50 = 355 mM | SFX | C17 H18 F3 N O | CNCC[C@@H].... |
16 | 3F3D | Kd = 69 nM | MET | C5 H11 N O2 S | CSCC[C@@H].... |
17 | 3F4J | Ki = 322000 nM | GLY | C2 H5 N O2 | C(C(=O)O)N |
18 | 2QB4 | - | DSM | C18 H22 N2 | CNCCCN1c2c.... |
19 | 3MPN | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
20 | 2Q6H | ic50 = 250 uM | CXX | C19 H23 Cl N2 | CN(C)CCCN1.... |
21 | 3F48 | Kd = 512 nM | ALA | C3 H7 N O2 | C[C@@H](C(.... |
22 | 4MMD | - | 29E | C18 H19 N O S | CNCC[C@@H].... |
23 | 3GWV | ic50 = 2.54 mM | RFX | C17 H18 F3 N O | CNCC[C@H](.... |
24 | 4MMC | - | 29J | C16 H25 N O2 | CN(C)C[C@@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 165 families. | |||||
1 | 3GJD | - | BOG | C14 H28 O6 | CCCCCCCCO[.... |
2 | 4MMB | - | SRE | C17 H17 Cl2 N | CN[C@H]1CC.... |
3 | 3MPQ | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
4 | 3F3A | Ki = 64800 nM | TRP | C11 H12 N2 O2 | c1ccc2c(c1.... |
5 | 3F3E | Kd = 20 nM | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
6 | 2Q72 | ic50 = 2090 uM | IXX | C19 H24 N2 | CN(C)CCCN1.... |
7 | 2A65 | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
8 | 4MME | Kd = 318 nM | 29Q | C16 H13 Cl N2 O | c1ccc2c(c1.... |
9 | 3F3C | Ki = 950 nM | PFF | C9 H10 F N O2 | c1cc(ccc1C.... |
10 | 3USG | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
11 | 3USP | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
12 | 3GWU | ic50 = 19.7 uM | SRE | C17 H17 Cl2 N | CN[C@H]1CC.... |
13 | 2QEI | ic50 ~ 5 uM | CXX | C19 H23 Cl N2 | CN(C)CCCN1.... |
14 | 3F4I | - | MSE | C5 H11 N O2 Se | C[Se]CC[C@.... |
15 | 3GWW | ic50 = 355 mM | SFX | C17 H18 F3 N O | CNCC[C@@H].... |
16 | 3F3D | Kd = 69 nM | MET | C5 H11 N O2 S | CSCC[C@@H].... |
17 | 3F4J | Ki = 322000 nM | GLY | C2 H5 N O2 | C(C(=O)O)N |
18 | 2QB4 | - | DSM | C18 H22 N2 | CNCCCN1c2c.... |
19 | 3MPN | - | LEU | C6 H13 N O2 | CC(C)C[C@@.... |
20 | 2Q6H | ic50 = 250 uM | CXX | C19 H23 Cl N2 | CN(C)CCCN1.... |
21 | 3F48 | Kd = 512 nM | ALA | C3 H7 N O2 | C[C@@H](C(.... |
22 | 4MMD | - | 29E | C18 H19 N O S | CNCC[C@@H].... |
23 | 3GWV | ic50 = 2.54 mM | RFX | C17 H18 F3 N O | CNCC[C@H](.... |
24 | 4MMC | - | 29J | C16 H25 N O2 | CN(C)C[C@@.... |
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 |
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 |
This union binding pocket(no: 1) in the query (biounit: 3f3e.bio1) has 38 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3f3e.bio1) has 38 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3f3e.bio2) has 38 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |