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- Structure Biounit | Ligand Information
- PDB : .ZIP | .CSV
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- Class : .ZIP | .CSV
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 8 families. | |||||
1 | 1IKI | - | REY | C12 H21 N3 O6 | C[C@H](C(=.... |
2 | 1HVB | - | CEH | C32 H42 N6 O13 S | C[C@H](C(=.... |
3 | 1PW1 | - | HEL | C17 H25 N4 O7 S | CC1([C@@H].... |
4 | 1YQS | - | BSA | C9 H11 N O4 S | c1ccc(cc1).... |
5 | 1IKG | - | REX | C15 H26 N4 O7 | C[C@H](C(=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 7 families. | |||||
1 | 1IKI | - | REY | C12 H21 N3 O6 | C[C@H](C(=.... |
2 | 1HVB | - | CEH | C32 H42 N6 O13 S | C[C@H](C(=.... |
3 | 1PW1 | - | HEL | C17 H25 N4 O7 S | CC1([C@@H].... |
4 | 1YQS | - | BSA | C9 H11 N O4 S | c1ccc(cc1).... |
5 | 1IKG | - | REX | C15 H26 N4 O7 | C[C@H](C(=.... |
6 | 3WWX | - | DIA | C8 H20 N2 | C(CCCCN)CC.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DAL | 1 | 1 |
2 | ALA | 1 | 1 |
3 | VAL | 0.611111 | 0.882353 |
4 | ALO | 0.578947 | 0.789474 |
5 | THR | 0.578947 | 0.789474 |
6 | HGY | 0.5625 | 0.666667 |
7 | DBB | 0.526316 | 0.75 |
8 | AKB | 0.526316 | 0.75 |
9 | ABA | 0.526316 | 0.75 |
10 | SKG | 0.52381 | 0.833333 |
11 | ILE | 0.5 | 0.714286 |
12 | LEU | 0.5 | 0.681818 |
13 | NVA | 0.434783 | 0.652174 |
14 | VAH | 0.434783 | 0.6 |
15 | FLA | 0.428571 | 0.636364 |
16 | C2N | 0.428571 | 0.636364 |
17 | CYS | 0.428571 | 0.608696 |
18 | DCY | 0.428571 | 0.608696 |
19 | HL5 | 0.407407 | 0.6 |
20 | SKJ | 0.407407 | 0.652174 |
21 | I2M | 0.4 | 0.6 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | PYR | 1.0000 |
2 | OXD | 1.0000 |
3 | HBS | 1.0000 |
4 | ALQ | 1.0000 |
5 | LAC | 1.0000 |
6 | 2OP | 1.0000 |
7 | NIS | 1.0000 |
8 | OXM | 1.0000 |
9 | BUO | 1.0000 |
10 | PYM | 1.0000 |
11 | OXL | 1.0000 |
12 | 5Y9 | 1.0000 |
13 | HBR | 0.9996 |
14 | NAK | 0.9981 |
15 | TF4 | 0.9854 |
16 | 03W | 0.9826 |
17 | DGY | 0.9826 |
18 | HIU | 0.9804 |
19 | 2RA | 0.9785 |
20 | DSN | 0.9783 |
21 | GLY | 0.9737 |
22 | 1AC | 0.9737 |
23 | DXX | 0.9720 |
24 | AOA | 0.9683 |
25 | FAH | 0.9678 |
26 | KG7 | 0.9675 |
27 | DE2 | 0.9655 |
28 | GLV | 0.9655 |
29 | HUI | 0.9649 |
30 | F50 | 0.9635 |
31 | PPI | 0.9624 |
32 | BU4 | 0.9623 |
33 | F3V | 0.9621 |
34 | 2KT | 0.9618 |
35 | NIE | 0.9617 |
36 | 3OH | 0.9614 |
37 | HVB | 0.9613 |
38 | GOA | 0.9609 |
39 | 3MT | 0.9605 |
40 | DMI | 0.9602 |
41 | AGU | 0.9596 |
42 | HAE | 0.9592 |
43 | MB3 | 0.9590 |
44 | ALF | 0.9584 |
45 | 39J | 0.9581 |
46 | BAL | 0.9574 |
47 | TAY | 0.9560 |
48 | 3PY | 0.9560 |
49 | MGX | 0.9558 |
50 | SMB | 0.9557 |
51 | BUA | 0.9554 |
52 | MLA | 0.9550 |
53 | NHY | 0.9541 |
54 | SER | 0.9540 |
55 | MMZ | 0.9540 |
56 | B20 | 0.9537 |
57 | SAR | 0.9537 |
58 | 3ZS | 0.9530 |
59 | DTI | 0.9529 |
60 | BAQ | 0.9528 |
61 | 4AX | 0.9528 |
62 | BNZ | 0.9520 |
63 | 2AI | 0.9520 |
64 | HOW | 0.9518 |
65 | AKR | 0.9512 |
66 | 0PY | 0.9507 |
67 | 3TR | 0.9506 |
68 | BMD | 0.9503 |
69 | 9A4 | 0.9502 |
70 | P1R | 0.9496 |
71 | 1MZ | 0.9494 |
72 | 61G | 0.9482 |
73 | KSW | 0.9479 |
74 | HSL | 0.9476 |
75 | BUQ | 0.9475 |
76 | 3HR | 0.9470 |
77 | GBL | 0.9469 |
78 | PPF | 0.9461 |
79 | TSZ | 0.9460 |
80 | A3B | 0.9457 |
81 | PHZ | 0.9455 |
82 | NMU | 0.9452 |
83 | 6SP | 0.9444 |
84 | 2A3 | 0.9442 |
85 | MR3 | 0.9438 |
86 | 2MZ | 0.9433 |
87 | 5MP | 0.9433 |
88 | 4MZ | 0.9433 |
89 | MLI | 0.9432 |
90 | HLT | 0.9423 |
91 | R3W | 0.9422 |
92 | 3HL | 0.9420 |
93 | 1CB | 0.9419 |
94 | PXO | 0.9406 |
95 | ATO | 0.9401 |
96 | BRP | 0.9398 |
97 | MLM | 0.9389 |
98 | 3GR | 0.9387 |
99 | ATQ | 0.9374 |
100 | 3BB | 0.9373 |
101 | PZO | 0.9364 |
102 | XAP | 0.9360 |
103 | EGD | 0.9351 |
104 | 9PO | 0.9348 |
105 | C5J | 0.9346 |
106 | 2A1 | 0.9342 |
107 | AMT | 0.9339 |
108 | ETF | 0.9338 |
109 | HV2 | 0.9331 |
110 | BUB | 0.9327 |
111 | LGA | 0.9327 |
112 | GOL | 0.9326 |
113 | TRI | 0.9326 |
114 | IPH | 0.9322 |
115 | HYN | 0.9320 |
116 | HRZ | 0.9317 |
117 | IMD | 0.9307 |
118 | HUH | 0.9302 |
119 | L60 | 0.9299 |
120 | MEU | 0.9296 |
121 | DMG | 0.9291 |
122 | 7EX | 0.9288 |
123 | 5KX | 0.9286 |
124 | MTG | 0.9286 |
125 | SLP | 0.9282 |
126 | V1L | 0.9280 |
127 | MRY | 0.9279 |
128 | CP2 | 0.9259 |
129 | 23W | 0.9256 |
130 | 4AP | 0.9255 |
131 | 76X | 0.9251 |
132 | 2AP | 0.9248 |
133 | BXA | 0.9247 |
134 | A2Q | 0.9245 |
135 | L89 | 0.9245 |
136 | 2IM | 0.9245 |
137 | J3K | 0.9244 |
138 | MZY | 0.9241 |
139 | 3AP | 0.9241 |
140 | IVA | 0.9241 |
141 | 93Q | 0.9237 |
142 | MBN | 0.9235 |
143 | HVK | 0.9224 |
144 | CHT | 0.9224 |
145 | CAQ | 0.9223 |
146 | JZ6 | 0.9221 |
147 | JZ0 | 0.9220 |
148 | TCV | 0.9217 |
149 | DTL | 0.9217 |
150 | 2HA | 0.9216 |
151 | GXV | 0.9215 |
152 | AAE | 0.9215 |
153 | FP2 | 0.9215 |
154 | OXE | 0.9212 |
155 | 1AN | 0.9208 |
156 | 1BP | 0.9201 |
157 | E60 | 0.9199 |
158 | 2AF | 0.9199 |
159 | 8CL | 0.9199 |
160 | WOT | 0.9198 |
161 | LER | 0.9196 |
162 | 24T | 0.9194 |
163 | 93B | 0.9193 |
164 | GXE | 0.9189 |
165 | 938 | 0.9185 |
166 | 8LG | 0.9174 |
167 | XIX | 0.9172 |
168 | 92Z | 0.9163 |
169 | HAI | 0.9163 |
170 | HHN | 0.9161 |
171 | CXL | 0.9158 |
172 | CYH | 0.9158 |
173 | 4XX | 0.9158 |
174 | 192 | 0.9154 |
175 | PIH | 0.9148 |
176 | 3CL | 0.9145 |
177 | MZ0 | 0.9137 |
178 | 2CH | 0.9127 |
179 | ES3 | 0.9120 |
180 | ITU | 0.9118 |
181 | J1Z | 0.9117 |
182 | HTS | 0.9104 |
183 | BEW | 0.9103 |
184 | YAN | 0.9101 |
185 | TTO | 0.9101 |
186 | FW5 | 0.9098 |
187 | PRI | 0.9095 |
188 | BYZ | 0.9094 |
189 | CEJ | 0.9090 |
190 | TMZ | 0.9089 |
191 | 1SP | 0.9078 |
192 | P2D | 0.9078 |
193 | DCD | 0.9075 |
194 | 280 | 0.9060 |
195 | HSW | 0.9056 |
196 | DPR | 0.9054 |
197 | 3ZQ | 0.9049 |
198 | FMS | 0.9044 |
199 | 8FH | 0.9040 |
200 | 6X8 | 0.9034 |
201 | HGW | 0.9030 |
202 | PYZ | 0.9029 |
203 | 2HE | 0.9020 |
204 | 278 | 0.9020 |
205 | SSN | 0.9015 |
206 | LG3 | 0.9014 |
207 | PRS | 0.9011 |
208 | RCO | 0.9007 |
209 | D2P | 0.9005 |
210 | NVI | 0.9002 |
211 | CYT | 0.9000 |
212 | BAE | 0.8996 |
213 | 40O | 0.8994 |
214 | HPY | 0.8988 |
215 | 26D | 0.8987 |
216 | URA | 0.8985 |
217 | 8GF | 0.8978 |
218 | TAU | 0.8978 |
219 | TFS | 0.8978 |
220 | TFB | 0.8976 |
221 | 8X3 | 0.8973 |
222 | TMT | 0.8967 |
223 | DUC | 0.8963 |
224 | 2HP | 0.8953 |
225 | CRS | 0.8952 |
226 | 25T | 0.8952 |
227 | ETM | 0.8952 |
228 | RP7 | 0.8952 |
229 | LG5 | 0.8951 |
230 | 285 | 0.8943 |
231 | H3M | 0.8942 |
232 | TAN | 0.8939 |
233 | 4DX | 0.8938 |
234 | CNH | 0.8918 |
235 | BVF | 0.8917 |
236 | DTU | 0.8914 |
237 | HCS | 0.8913 |
238 | VSO | 0.8912 |
239 | PRO | 0.8903 |
240 | B3R | 0.8902 |
241 | FOA | 0.8901 |
242 | 2PC | 0.8899 |
243 | P7I | 0.8895 |
244 | 3CH | 0.8887 |
245 | 1DH | 0.8884 |
246 | FCN | 0.8880 |
247 | ODV | 0.8877 |
248 | CIG | 0.8874 |
249 | PUT | 0.8874 |
250 | HSE | 0.8865 |
251 | 03S | 0.8862 |
252 | IQ0 | 0.8861 |
253 | JBN | 0.8858 |
254 | DTT | 0.8853 |
255 | KIV | 0.8851 |
256 | PYC | 0.8849 |
257 | M3T | 0.8845 |
258 | BVG | 0.8844 |
259 | MMU | 0.8837 |
260 | MSF | 0.8836 |
261 | HHQ | 0.8835 |
262 | TBU | 0.8834 |
263 | POA | 0.8828 |
264 | HGQ | 0.8826 |
265 | ICN | 0.8825 |
266 | MAK | 0.8816 |
267 | TB0 | 0.8814 |
268 | 2EZ | 0.8810 |
269 | 9X7 | 0.8799 |
270 | TMO | 0.8791 |
271 | YHO | 0.8785 |
272 | 4H2 | 0.8782 |
273 | BVC | 0.8780 |
274 | DCL | 0.8770 |
275 | ICC | 0.8767 |
276 | RSF | 0.8767 |
277 | NCM | 0.8767 |
278 | PAE | 0.8755 |
279 | HVQ | 0.8754 |
280 | 9YL | 0.8736 |
281 | IDH | 0.8730 |
282 | 1XX | 0.8730 |
283 | EDO | 0.8723 |
284 | FUS | 0.8721 |
285 | TP5 | 0.8718 |
286 | FPO | 0.8717 |
287 | CP | 0.8703 |
288 | BF4 | 0.8702 |
289 | GB | 0.8702 |
290 | 3SY | 0.8701 |
291 | NOE | 0.8695 |
292 | SIN | 0.8675 |
293 | OSM | 0.8668 |
294 | 284 | 0.8667 |
295 | ECE | 0.8667 |
296 | 2PA | 0.8666 |
297 | MMQ | 0.8664 |
298 | 282 | 0.8660 |
299 | 4JN | 0.8660 |
300 | PO4 | 0.8656 |
301 | SYN | 0.8652 |
302 | 4CH | 0.8648 |
303 | 2MH | 0.8646 |
304 | URF | 0.8645 |
305 | BML | 0.8603 |
306 | BRJ | 0.8595 |
307 | 4JU | 0.8592 |
308 | 1DU | 0.8589 |
309 | PCR | 0.8580 |
310 | TZZ | 0.8575 |
311 | NEQ | 0.8575 |
312 | HQE | 0.8570 |
313 | WBU | 0.8567 |
314 | ACT | 0.8567 |
315 | 25R | 0.8560 |
316 | PXY | 0.8550 |
317 | DA1 | 0.8550 |
318 | PLQ | 0.8530 |
319 | PYG | 0.8523 |
320 | LG4 | 0.8518 |
321 | 4HS | 0.8510 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 1yqs.bio1) has 34 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 1yqs.bio1) has 34 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |