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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 1331 families. | |||||
1 | 4WCK | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
2 | 4WCL | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
3 | 4Q6Q | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
4 | 4Q6O | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
5 | 5D2R | Ki = 1.5 uM | 56W | C14 H25 N2 O9 P | CC(=O)N[C@.... |
6 | 4WCM | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
7 | 4WCN | - | 3KS | C17 H28 N4 O9 | C[C@@H](C(.... |
8 | 4Q6N | - | MHI | C15 H26 N4 O8 | C[C@@H](C(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1144 families. | |||||
1 | 4WCK | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
2 | 4WCL | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
3 | 4Q6Q | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
4 | 4Q6O | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
5 | 5D2R | Ki = 1.5 uM | 56W | C14 H25 N2 O9 P | CC(=O)N[C@.... |
6 | 4WCM | - | API | C7 H14 N2 O4 | C(C[C@H](C.... |
7 | 4WCN | - | 3KS | C17 H28 N4 O9 | C[C@@H](C(.... |
8 | 4Q6N | - | MHI | C15 H26 N4 O8 | C[C@@H](C(.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | API | 1 | 1 |
2 | 6CL | 0.655172 | 0.961538 |
3 | ORN | 0.653846 | 0.785714 |
4 | NLE | 0.62963 | 0.724138 |
5 | DLY | 0.607143 | 0.758621 |
6 | 11C | 0.607143 | 0.923077 |
7 | UN1 | 0.607143 | 0.923077 |
8 | DHH | 0.586207 | 0.821429 |
9 | LYS | 0.586207 | 0.733333 |
10 | 5OY | 0.566667 | 0.631579 |
11 | ONH | 0.566667 | 0.638889 |
12 | NPI | 0.566667 | 0.888889 |
13 | 2JJ | 0.566667 | 0.631579 |
14 | DAB | 0.56 | 0.7 |
15 | HSE | 0.56 | 0.677419 |
16 | 26P | 0.548387 | 0.827586 |
17 | HCS | 0.538462 | 0.689655 |
18 | NVA | 0.538462 | 0.714286 |
19 | CIR | 0.53125 | 0.685714 |
20 | DAR | 0.515152 | 0.611111 |
21 | ARG | 0.515152 | 0.611111 |
22 | 2NP | 0.515152 | 0.75 |
23 | MLZ | 0.515152 | 0.611111 |
24 | EXY | 0.5 | 0.611111 |
25 | 2RA | 0.5 | 0.612903 |
26 | DGN | 0.5 | 0.793103 |
27 | ABA | 0.5 | 0.666667 |
28 | GLN | 0.5 | 0.793103 |
29 | DGL | 0.5 | 0.884615 |
30 | SER | 0.5 | 0.633333 |
31 | DSN | 0.5 | 0.633333 |
32 | DBB | 0.5 | 0.666667 |
33 | GLU | 0.5 | 0.884615 |
34 | GGL | 0.5 | 0.884615 |
35 | C2N | 0.48 | 0.642857 |
36 | DCY | 0.48 | 0.62069 |
37 | CYS | 0.48 | 0.62069 |
38 | HRG | 0.472222 | 0.611111 |
39 | ILO | 0.472222 | 0.611111 |
40 | ALY | 0.472222 | 0.685714 |
41 | ONL | 0.466667 | 0.733333 |
42 | ASP | 0.461538 | 0.75 |
43 | ASN | 0.461538 | 0.65625 |
44 | DAS | 0.461538 | 0.75 |
45 | NOT | 0.459459 | 0.611111 |
46 | 2FM | 0.454545 | 0.625 |
47 | MED | 0.451613 | 0.606061 |
48 | MET | 0.451613 | 0.606061 |
49 | 4JK | 0.447368 | 0.621622 |
50 | WT2 | 0.435897 | 0.727273 |
51 | AS2 | 0.428571 | 0.740741 |
52 | LEU | 0.428571 | 0.62069 |
53 | HGA | 0.424242 | 0.648649 |
54 | 9YT | 0.424242 | 0.638889 |
55 | REZ | 0.414634 | 0.757576 |
56 | 2YH | 0.414634 | 0.705882 |
57 | MEQ | 0.411765 | 0.69697 |
58 | 5CT | 0.404762 | 0.638889 |
59 | MF3 | 0.4 | 0.606061 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | H35 | 1.0000 |
2 | 6HN | 0.9609 |
3 | NNH | 0.9570 |
4 | Z70 | 0.9541 |
5 | GGB | 0.9459 |
6 | XRX | 0.9407 |
7 | DA3 | 0.9405 |
8 | MLY | 0.9400 |
9 | ZZU | 0.9363 |
10 | DXG | 0.9338 |
11 | DER | 0.9333 |
12 | 9J6 | 0.9330 |
13 | ENO | 0.9324 |
14 | SZ7 | 0.9318 |
15 | IAR | 0.9308 |
16 | NMM | 0.9287 |
17 | FB6 | 0.9279 |
18 | F98 | 0.9266 |
19 | JX7 | 0.9265 |
20 | TEG | 0.9249 |
21 | GLR | 0.9237 |
22 | ABH | 0.9236 |
23 | GVA | 0.9228 |
24 | 11X | 0.9223 |
25 | RGP | 0.9212 |
26 | KYN | 0.9212 |
27 | E8U | 0.9205 |
28 | 4ZD | 0.9205 |
29 | M3L | 0.9190 |
30 | HAR | 0.9179 |
31 | XOG | 0.9179 |
32 | J9Y | 0.9177 |
33 | L06 | 0.9169 |
34 | 37E | 0.9154 |
35 | 4DI | 0.9153 |
36 | XRS | 0.9151 |
37 | O45 | 0.9146 |
38 | TYR | 0.9137 |
39 | ENW | 0.9134 |
40 | M3P | 0.9128 |
41 | JMG | 0.9126 |
42 | NFZ | 0.9119 |
43 | 9GB | 0.9117 |
44 | VUR | 0.9114 |
45 | XI7 | 0.9112 |
46 | 3KJ | 0.9102 |
47 | OOG | 0.9102 |
48 | GB5 | 0.9093 |
49 | SB7 | 0.9089 |
50 | DA2 | 0.9087 |
51 | EGV | 0.9086 |
52 | KDG | 0.9082 |
53 | KPV | 0.9078 |
54 | EN1 | 0.9071 |
55 | DTY | 0.9067 |
56 | 5KJ | 0.9065 |
57 | LPB | 0.9063 |
58 | 4TB | 0.9063 |
59 | AHL | 0.9063 |
60 | LPA | 0.9054 |
61 | 7OD | 0.9048 |
62 | FOM | 0.9041 |
63 | 3YP | 0.9032 |
64 | DIR | 0.9023 |
65 | KLS | 0.9019 |
66 | KPA | 0.9019 |
67 | SB9 | 0.9016 |
68 | 5TO | 0.9013 |
69 | PML | 0.9010 |
70 | 1PS | 0.9009 |
71 | PPY | 0.9009 |
72 | DAH | 0.9007 |
73 | TZP | 0.9005 |
74 | FHV | 0.9004 |
75 | A51 | 0.9002 |
76 | E79 | 0.8997 |
77 | TYC | 0.8996 |
78 | A5P | 0.8993 |
79 | IVL | 0.8991 |
80 | 5PV | 0.8983 |
81 | MMS | 0.8979 |
82 | YIP | 0.8977 |
83 | HLP | 0.8976 |
84 | DXP | 0.8975 |
85 | HF2 | 0.8970 |
86 | 1YO | 0.8970 |
87 | KPC | 0.8968 |
88 | PHE | 0.8968 |
89 | L22 | 0.8968 |
90 | M6H | 0.8967 |
91 | SOJ | 0.8963 |
92 | E4P | 0.8957 |
93 | 1N5 | 0.8956 |
94 | LUQ | 0.8952 |
95 | CLT | 0.8952 |
96 | AOY | 0.8950 |
97 | 6C4 | 0.8948 |
98 | BSA | 0.8943 |
99 | S2C | 0.8941 |
100 | DPN | 0.8939 |
101 | GRQ | 0.8939 |
102 | LL2 | 0.8936 |
103 | ENG | 0.8935 |
104 | GNW | 0.8933 |
105 | 6J5 | 0.8932 |
106 | E9S | 0.8927 |
107 | OJD | 0.8925 |
108 | 3CX | 0.8925 |
109 | YOF | 0.8923 |
110 | MES | 0.8922 |
111 | 011 | 0.8920 |
112 | JF5 | 0.8918 |
113 | EQW | 0.8918 |
114 | DHM | 0.8917 |
115 | IJ6 | 0.8917 |
116 | PFF | 0.8914 |
117 | 4FP | 0.8910 |
118 | 4Z0 | 0.8907 |
119 | QFJ | 0.8907 |
120 | S0A | 0.8905 |
121 | KNA | 0.8903 |
122 | 6C9 | 0.8902 |
123 | DEZ | 0.8899 |
124 | 6MW | 0.8898 |
125 | DLT | 0.8896 |
126 | KLE | 0.8893 |
127 | G14 | 0.8892 |
128 | FHC | 0.8890 |
129 | VAL VAL | 0.8889 |
130 | 3QO | 0.8887 |
131 | ENV | 0.8885 |
132 | R9J | 0.8883 |
133 | 6FG | 0.8883 |
134 | TOH | 0.8880 |
135 | IPO | 0.8879 |
136 | 58X | 0.8878 |
137 | OCA | 0.8875 |
138 | 6C8 | 0.8872 |
139 | JFM | 0.8867 |
140 | NFA | 0.8866 |
141 | 6C5 | 0.8865 |
142 | 5AB | 0.8865 |
143 | FXY | 0.8864 |
144 | T03 | 0.8864 |
145 | 0XR | 0.8860 |
146 | IYR | 0.8859 |
147 | JOV | 0.8853 |
148 | RLG | 0.8853 |
149 | 8SZ | 0.8852 |
150 | BZQ | 0.8852 |
151 | 5LD | 0.8849 |
152 | 7XA | 0.8847 |
153 | LVD | 0.8842 |
154 | 536 | 0.8841 |
155 | AHN | 0.8839 |
156 | TMG | 0.8836 |
157 | TRP | 0.8836 |
158 | N9J | 0.8836 |
159 | 4TP | 0.8835 |
160 | 4LW | 0.8834 |
161 | 56D | 0.8833 |
162 | P58 | 0.8832 |
163 | PRO GLY | 0.8832 |
164 | 1HS | 0.8832 |
165 | TZM | 0.8831 |
166 | 0ON | 0.8828 |
167 | PBA | 0.8826 |
168 | 3CR | 0.8825 |
169 | 0A9 | 0.8824 |
170 | 848 | 0.8824 |
171 | RP3 | 0.8823 |
172 | TCA | 0.8822 |
173 | D53 | 0.8821 |
174 | MJW | 0.8821 |
175 | 3XH | 0.8818 |
176 | JZA | 0.8817 |
177 | 2OR | 0.8817 |
178 | HFA | 0.8817 |
179 | Q04 | 0.8815 |
180 | PHQ DAL | 0.8814 |
181 | P93 | 0.8813 |
182 | PBN | 0.8812 |
183 | 650 | 0.8811 |
184 | 3IP | 0.8809 |
185 | 0L1 | 0.8809 |
186 | 1X4 | 0.8808 |
187 | RED | 0.8806 |
188 | N2Y | 0.8804 |
189 | KAP | 0.8803 |
190 | EIP | 0.8803 |
191 | 2D8 | 0.8800 |
192 | MVH | 0.8799 |
193 | TB8 | 0.8797 |
194 | RQD | 0.8796 |
195 | RES | 0.8796 |
196 | LGT | 0.8795 |
197 | PAU | 0.8792 |
198 | Q9Z | 0.8791 |
199 | 5RP | 0.8790 |
200 | DNN | 0.8789 |
201 | 531 | 0.8787 |
202 | P81 | 0.8783 |
203 | 8AC | 0.8782 |
204 | 3H2 | 0.8781 |
205 | HIC | 0.8779 |
206 | 3PG | 0.8778 |
207 | TPM | 0.8771 |
208 | G3M | 0.8770 |
209 | DKA | 0.8769 |
210 | 0NX | 0.8764 |
211 | DTR | 0.8762 |
212 | I2E | 0.8761 |
213 | EQA | 0.8758 |
214 | LY0 | 0.8757 |
215 | S7V | 0.8757 |
216 | 1VK | 0.8755 |
217 | 2M7 | 0.8755 |
218 | HL4 | 0.8753 |
219 | M74 | 0.8752 |
220 | 64Z | 0.8750 |
221 | DDK | 0.8750 |
222 | LYN | 0.8750 |
223 | 7R4 | 0.8749 |
224 | S7D | 0.8749 |
225 | 4BF | 0.8746 |
226 | 4Z1 | 0.8744 |
227 | HPP | 0.8742 |
228 | HX8 | 0.8742 |
229 | RP5 | 0.8739 |
230 | 2O8 | 0.8738 |
231 | GGG | 0.8737 |
232 | K7M | 0.8736 |
233 | R5P | 0.8736 |
234 | B3U | 0.8735 |
235 | HC4 | 0.8733 |
236 | ABF | 0.8732 |
237 | A18 | 0.8732 |
238 | HSA | 0.8727 |
239 | HSX | 0.8727 |
240 | CS2 | 0.8725 |
241 | Y4L | 0.8724 |
242 | GZ2 | 0.8723 |
243 | 3VW | 0.8721 |
244 | JPQ | 0.8721 |
245 | YIE | 0.8720 |
246 | BVS | 0.8720 |
247 | LZ5 | 0.8720 |
248 | 2FX | 0.8718 |
249 | GB4 | 0.8717 |
250 | CXP | 0.8716 |
251 | HCI | 0.8716 |
252 | R10 | 0.8715 |
253 | C82 | 0.8713 |
254 | EYJ | 0.8706 |
255 | 7C3 | 0.8704 |
256 | 7BC | 0.8702 |
257 | A7Q | 0.8702 |
258 | E0O | 0.8700 |
259 | 4LV | 0.8698 |
260 | XIZ | 0.8696 |
261 | GLY GLY GLY | 0.8696 |
262 | N9M | 0.8693 |
263 | ODK | 0.8693 |
264 | RDV | 0.8692 |
265 | X48 | 0.8691 |
266 | 2LT | 0.8686 |
267 | XDK | 0.8685 |
268 | M45 | 0.8683 |
269 | FZM | 0.8682 |
270 | NRG | 0.8679 |
271 | P80 | 0.8679 |
272 | 8CV | 0.8678 |
273 | DDW | 0.8678 |
274 | R2P | 0.8677 |
275 | TYE | 0.8677 |
276 | ISA | 0.8676 |
277 | 9B3 | 0.8676 |
278 | 68B | 0.8671 |
279 | S0W | 0.8671 |
280 | 4CF | 0.8671 |
281 | ERZ | 0.8670 |
282 | MUK | 0.8670 |
283 | LSQ | 0.8669 |
284 | DHC | 0.8665 |
285 | 6L6 | 0.8665 |
286 | HPV | 0.8661 |
287 | 0OO | 0.8655 |
288 | QME | 0.8654 |
289 | AHC | 0.8653 |
290 | 6HO | 0.8652 |
291 | HXY | 0.8651 |
292 | PC | 0.8650 |
293 | 92G | 0.8646 |
294 | 3VQ | 0.8645 |
295 | IC9 | 0.8645 |
296 | 1OS | 0.8644 |
297 | 1L5 | 0.8639 |
298 | PPT | 0.8637 |
299 | IPE | 0.8637 |
300 | S7A | 0.8635 |
301 | JGB | 0.8633 |
302 | DX5 | 0.8633 |
303 | PMV | 0.8633 |
304 | CCD | 0.8627 |
305 | J4K | 0.8626 |
306 | HL6 | 0.8626 |
307 | F06 | 0.8625 |
308 | PH3 | 0.8624 |
309 | SPD | 0.8623 |
310 | PUE | 0.8614 |
311 | AT3 | 0.8611 |
312 | QH3 | 0.8605 |
313 | FUD | 0.8602 |
314 | PO6 | 0.8602 |
315 | M5E | 0.8598 |
316 | 492 | 0.8592 |
317 | BRH | 0.8588 |
318 | ZGL | 0.8586 |
319 | DI6 | 0.8585 |
320 | 1A5 | 0.8585 |
321 | AG2 | 0.8584 |
322 | 47V | 0.8581 |
323 | P7Y | 0.8581 |
324 | YZM | 0.8579 |
325 | 4LR | 0.8579 |
326 | NSB | 0.8576 |
327 | 5SP | 0.8573 |
328 | IP8 | 0.8563 |
329 | 4XF | 0.8561 |
330 | 3QM | 0.8561 |
331 | 2D2 | 0.8561 |
332 | 6Q3 | 0.8559 |
333 | SOR | 0.8557 |
334 | HNK | 0.8555 |
335 | DTE | 0.8555 |
336 | TU0 | 0.8543 |
337 | PLP | 0.8541 |
338 | ZZA | 0.8539 |
339 | B41 | 0.8538 |
340 | 833 | 0.8528 |
341 | G3P | 0.8524 |
342 | AKG | 0.8521 |
343 | LR2 | 0.8519 |
This union binding pocket(no: 1) in the query (biounit: 5d2r.bio1) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |