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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 2 families. | |||||
1 | 2CI5 | - | HCS | C4 H9 N O2 S | C(CS)[C@@H.... |
2 | 2JAJ | ic50 < 25 uM | D20 | C9 H20 N4 O3 | COCCNC(=N).... |
3 | 2C6Z | - | CIR | C6 H13 N3 O3 | C(C[C@@H](.... |
4 | 2JAI | - | CIR | C6 H13 N3 O3 | C(C[C@@H](.... |
5 | 6SZP | Ki = 18 uM | M3B | C8 H22 N4 O | COCCN[C@@H.... |
6 | 3P8P | Kd = 28 uM | LN6 | C10 H21 N3 O2 | [H]/N=C(CC.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 2CI5 | - | HCS | C4 H9 N O2 S | C(CS)[C@@H.... |
2 | 2JAJ | ic50 < 25 uM | D20 | C9 H20 N4 O3 | COCCNC(=N).... |
3 | 2C6Z | - | CIR | C6 H13 N3 O3 | C(C[C@@H](.... |
4 | 2JAI | - | CIR | C6 H13 N3 O3 | C(C[C@@H](.... |
5 | 6SZP | Ki = 18 uM | M3B | C8 H22 N4 O | COCCN[C@@H.... |
6 | 3P8P | Kd = 28 uM | LN6 | C10 H21 N3 O2 | [H]/N=C(CC.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | CIR | 1 | 1 |
2 | ARG | 0.735294 | 0.763158 |
3 | DAR | 0.735294 | 0.763158 |
4 | ILO | 0.631579 | 0.675 |
5 | NMM | 0.6 | 0.725 |
6 | VUR | 0.6 | 0.7 |
7 | 4JK | 0.6 | 0.725 |
8 | ONH | 0.6 | 0.619048 |
9 | HAR | 0.6 | 0.681818 |
10 | WT2 | 0.585366 | 0.783784 |
11 | 3AR | 0.571429 | 0.690476 |
12 | DA2 | 0.571429 | 0.617021 |
13 | PAO | 0.571429 | 0.615385 |
14 | 2MR | 0.55814 | 0.707317 |
15 | 2YH | 0.55814 | 0.810811 |
16 | 3KJ | 0.55814 | 0.6 |
17 | VIO | 0.55814 | 0.627907 |
18 | 1KJ | 0.545455 | 0.652174 |
19 | JM2 | 0.545455 | 0.636364 |
20 | AAR | 0.540541 | 0.675 |
21 | 2YJ | 0.533333 | 0.769231 |
22 | RPI | 0.533333 | 0.627451 |
23 | API | 0.53125 | 0.685714 |
24 | LN6 | 0.521739 | 0.627907 |
25 | ALY | 0.512195 | 0.74359 |
26 | HRG | 0.512195 | 0.763158 |
27 | JM7 | 0.510638 | 0.636364 |
28 | JM8 | 0.510204 | 0.622222 |
29 | AS1 | 0.5 | 0.738095 |
30 | 2KJ | 0.5 | 0.638298 |
31 | D20 | 0.5 | 0.652174 |
32 | OLN | 0.488372 | 0.894737 |
33 | ORN | 0.485714 | 0.735294 |
34 | JM4 | 0.48 | 0.608696 |
35 | JM6 | 0.48 | 0.608696 |
36 | MLZ | 0.475 | 0.634146 |
37 | JM5 | 0.470588 | 0.622222 |
38 | UN1 | 0.459459 | 0.638889 |
39 | 11C | 0.459459 | 0.638889 |
40 | DLY | 0.459459 | 0.714286 |
41 | LYS | 0.447368 | 0.694444 |
42 | DHH | 0.447368 | 0.621622 |
43 | 0TF | 0.4375 | 0.769231 |
44 | 9YT | 0.435897 | 0.7 |
45 | NPI | 0.435897 | 0.621622 |
46 | LBY | 0.428571 | 0.688889 |
47 | 2YG | 0.428571 | 0.769231 |
48 | 6CL | 0.425 | 0.666667 |
49 | 5CT | 0.416667 | 0.658537 |
50 | HSE | 0.411765 | 0.605263 |
51 | DAB | 0.411765 | 0.666667 |
52 | HCS | 0.4 | 0.611111 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | TRP | 1.0000 |
2 | MLY | 0.9957 |
3 | IAR | 0.9772 |
4 | GGB | 0.9732 |
5 | 6HN | 0.9628 |
6 | 26P | 0.9620 |
7 | M3L | 0.9583 |
8 | EXY | 0.9578 |
9 | JX7 | 0.9556 |
10 | EGV | 0.9504 |
11 | ZZU | 0.9478 |
12 | PML | 0.9450 |
13 | M3P | 0.9445 |
14 | AHL | 0.9437 |
15 | GVA | 0.9399 |
16 | ABH | 0.9394 |
17 | FB6 | 0.9385 |
18 | M1T | 0.9370 |
19 | E8U | 0.9364 |
20 | NOT | 0.9352 |
21 | LPB | 0.9326 |
22 | S2C | 0.9325 |
23 | NNH | 0.9314 |
24 | ENW | 0.9284 |
25 | 4TB | 0.9282 |
26 | L06 | 0.9275 |
27 | TEG | 0.9253 |
28 | 4DI | 0.9233 |
29 | HC4 | 0.9221 |
30 | 2OR | 0.9211 |
31 | DHC | 0.9208 |
32 | LYN | 0.9207 |
33 | 2NP | 0.9204 |
34 | 2FM | 0.9187 |
35 | DDW | 0.9181 |
36 | XI7 | 0.9176 |
37 | OCA | 0.9165 |
38 | 64Z | 0.9154 |
39 | MF3 | 0.9153 |
40 | KNA | 0.9142 |
41 | LPA | 0.9135 |
42 | FXY | 0.9132 |
43 | ENV | 0.9127 |
44 | 6C4 | 0.9115 |
45 | OJD | 0.9115 |
46 | XRX | 0.9107 |
47 | SB7 | 0.9107 |
48 | SLZ | 0.9106 |
49 | P81 | 0.9098 |
50 | OOG | 0.9098 |
51 | 011 | 0.9082 |
52 | ENO | 0.9080 |
53 | Z70 | 0.9075 |
54 | 5AB | 0.9075 |
55 | HCI | 0.9069 |
56 | DXG | 0.9062 |
57 | 1HS | 0.9061 |
58 | HPP | 0.9061 |
59 | RGP | 0.9056 |
60 | 0L1 | 0.9054 |
61 | 58X | 0.9051 |
62 | GB5 | 0.9049 |
63 | AZM | 0.9044 |
64 | F90 | 0.9044 |
65 | LUQ | 0.9042 |
66 | HGA | 0.9040 |
67 | 7XA | 0.9038 |
68 | NFZ | 0.9038 |
69 | O45 | 0.9037 |
70 | 1PS | 0.9035 |
71 | 6FG | 0.9034 |
72 | J9Y | 0.9033 |
73 | EYV | 0.9029 |
74 | KAP | 0.9026 |
75 | DLT | 0.9024 |
76 | 4FE | 0.9022 |
77 | 2JJ | 0.9019 |
78 | DDK | 0.9015 |
79 | G14 | 0.9015 |
80 | AOY | 0.9007 |
81 | HIS | 0.9007 |
82 | IJ6 | 0.9004 |
83 | PBA | 0.8997 |
84 | F98 | 0.8996 |
85 | CLT | 0.8995 |
86 | DKA | 0.8995 |
87 | PAU | 0.8992 |
88 | 7OD | 0.8990 |
89 | N8C | 0.8986 |
90 | 6XA | 0.8979 |
91 | DNN | 0.8977 |
92 | ODI | 0.8976 |
93 | KPC | 0.8973 |
94 | 4ZD | 0.8971 |
95 | G3M | 0.8970 |
96 | AHN | 0.8968 |
97 | 9J6 | 0.8967 |
98 | TCA | 0.8965 |
99 | XOG | 0.8964 |
100 | 5KJ | 0.8964 |
101 | 7BC | 0.8962 |
102 | DIR | 0.8958 |
103 | OC9 | 0.8957 |
104 | A51 | 0.8951 |
105 | TZM | 0.8949 |
106 | FER | 0.8943 |
107 | LZ5 | 0.8942 |
108 | IVL | 0.8940 |
109 | GLY GLY GLY | 0.8940 |
110 | TZP | 0.8939 |
111 | PBN | 0.8938 |
112 | P93 | 0.8937 |
113 | 37E | 0.8931 |
114 | GRQ | 0.8928 |
115 | ODK | 0.8926 |
116 | CXP | 0.8925 |
117 | PA5 | 0.8923 |
118 | Q06 | 0.8920 |
119 | 11X | 0.8919 |
120 | GGG | 0.8918 |
121 | 6MW | 0.8917 |
122 | PMV | 0.8915 |
123 | TB8 | 0.8913 |
124 | 5OY | 0.8910 |
125 | E79 | 0.8910 |
126 | PRO GLY | 0.8910 |
127 | KDG | 0.8908 |
128 | M5P | 0.8908 |
129 | 6C8 | 0.8907 |
130 | QH3 | 0.8907 |
131 | B3U | 0.8903 |
132 | 492 | 0.8902 |
133 | R10 | 0.8902 |
134 | BCH | 0.8901 |
135 | 8SZ | 0.8901 |
136 | 3YP | 0.8899 |
137 | LXP | 0.8898 |
138 | 5LD | 0.8897 |
139 | 5PV | 0.8896 |
140 | 6C9 | 0.8896 |
141 | 5DL | 0.8895 |
142 | CUW | 0.8892 |
143 | P80 | 0.8889 |
144 | 7C3 | 0.8888 |
145 | MHN | 0.8888 |
146 | DZA | 0.8888 |
147 | 5DS | 0.8887 |
148 | 7UC | 0.8886 |
149 | DEZ | 0.8882 |
150 | TYR | 0.8880 |
151 | HIC | 0.8876 |
152 | 3H2 | 0.8876 |
153 | 7O4 | 0.8873 |
154 | 2J3 | 0.8870 |
155 | 3GZ | 0.8869 |
156 | HPL | 0.8869 |
157 | FOM | 0.8869 |
158 | GLR | 0.8869 |
159 | 5SP | 0.8865 |
160 | EYJ | 0.8864 |
161 | SPD | 0.8859 |
162 | 6C5 | 0.8857 |
163 | 5TO | 0.8856 |
164 | QFJ | 0.8854 |
165 | 4TP | 0.8853 |
166 | ATX | 0.8851 |
167 | AKG | 0.8851 |
168 | I2E | 0.8849 |
169 | BHU | 0.8847 |
170 | 3PG | 0.8845 |
171 | 3QO | 0.8845 |
172 | D5X | 0.8843 |
173 | FHV | 0.8843 |
174 | TPM | 0.8841 |
175 | DTY | 0.8841 |
176 | S8V | 0.8839 |
177 | NSD | 0.8838 |
178 | KLS | 0.8838 |
179 | YIE | 0.8837 |
180 | XRS | 0.8836 |
181 | LVD | 0.8833 |
182 | IPE | 0.8833 |
183 | NMH | 0.8829 |
184 | OYA | 0.8828 |
185 | DXP | 0.8823 |
186 | SEP | 0.8822 |
187 | 7MW | 0.8820 |
188 | 6J5 | 0.8820 |
189 | PHE | 0.8809 |
190 | 3OL | 0.8809 |
191 | D4G | 0.8806 |
192 | PPY | 0.8802 |
193 | XIZ | 0.8801 |
194 | M6H | 0.8801 |
195 | IP8 | 0.8800 |
196 | HLP | 0.8799 |
197 | SSB | 0.8796 |
198 | GAE | 0.8795 |
199 | DPN | 0.8793 |
200 | N6C | 0.8791 |
201 | HPN | 0.8790 |
202 | 1X4 | 0.8790 |
203 | 4BX | 0.8790 |
204 | 3VQ | 0.8787 |
205 | J0Z | 0.8787 |
206 | DAH | 0.8786 |
207 | AT3 | 0.8785 |
208 | R5P | 0.8785 |
209 | DER | 0.8784 |
210 | 0NX | 0.8782 |
211 | 9GB | 0.8781 |
212 | 3CX | 0.8779 |
213 | HL4 | 0.8779 |
214 | 68B | 0.8779 |
215 | KPV | 0.8774 |
216 | 9VQ | 0.8774 |
217 | LL2 | 0.8768 |
218 | NWH | 0.8766 |
219 | YIP | 0.8762 |
220 | CHH | 0.8760 |
221 | GLN | 0.8759 |
222 | AG2 | 0.8759 |
223 | FUD | 0.8758 |
224 | HJD | 0.8756 |
225 | KQY | 0.8755 |
226 | HFA | 0.8755 |
227 | GO2 | 0.8754 |
228 | SB9 | 0.8753 |
229 | A5P | 0.8752 |
230 | Q9Z | 0.8750 |
231 | XCG | 0.8750 |
232 | ACA | 0.8748 |
233 | JZA | 0.8745 |
234 | MVH | 0.8744 |
235 | GCO | 0.8743 |
236 | N9J | 0.8742 |
237 | GPJ | 0.8742 |
238 | S0W | 0.8741 |
239 | NFA | 0.8737 |
240 | TIH | 0.8734 |
241 | 848 | 0.8732 |
242 | 6Q3 | 0.8725 |
243 | E4P | 0.8725 |
244 | RLG | 0.8723 |
245 | SZ7 | 0.8721 |
246 | QBM | 0.8720 |
247 | 3IP | 0.8720 |
248 | RA7 | 0.8720 |
249 | F6R | 0.8719 |
250 | 8CV | 0.8714 |
251 | LGT | 0.8711 |
252 | 1L5 | 0.8710 |
253 | RES | 0.8710 |
254 | GLO | 0.8708 |
255 | GJK | 0.8707 |
256 | PAN | 0.8705 |
257 | GZ2 | 0.8702 |
258 | 650 | 0.8701 |
259 | TOH | 0.8700 |
260 | 3XH | 0.8699 |
261 | NF3 | 0.8699 |
262 | VFG | 0.8696 |
263 | 37Z | 0.8695 |
264 | EOU | 0.8691 |
265 | PC | 0.8690 |
266 | DHM | 0.8686 |
267 | TYC | 0.8686 |
268 | BL0 | 0.8685 |
269 | SSC | 0.8684 |
270 | SHV | 0.8682 |
271 | H35 | 0.8682 |
272 | 6ZX | 0.8681 |
273 | HSA | 0.8680 |
274 | FK8 | 0.8678 |
275 | TX4 | 0.8676 |
276 | DX5 | 0.8672 |
277 | SNR | 0.8670 |
278 | G3P | 0.8670 |
279 | 1H1 | 0.8669 |
280 | S2P | 0.8669 |
281 | HE8 | 0.8669 |
282 | EN1 | 0.8663 |
283 | CIY | 0.8661 |
284 | JF5 | 0.8658 |
285 | RP5 | 0.8658 |
286 | GPF | 0.8655 |
287 | 3PO | 0.8653 |
288 | 47V | 0.8652 |
289 | PO6 | 0.8650 |
290 | CCU | 0.8648 |
291 | STX | 0.8648 |
292 | MES | 0.8648 |
293 | R2P | 0.8646 |
294 | HG3 | 0.8645 |
295 | GNW | 0.8641 |
296 | JPQ | 0.8641 |
297 | HPO | 0.8639 |
298 | 9C2 | 0.8636 |
299 | YOF | 0.8634 |
300 | RP3 | 0.8634 |
301 | HSX | 0.8630 |
302 | 5XA | 0.8629 |
303 | EFF | 0.8627 |
304 | J4K | 0.8625 |
305 | PFF | 0.8622 |
306 | C82 | 0.8618 |
307 | 6HO | 0.8614 |
308 | SOJ | 0.8612 |
309 | SNO | 0.8612 |
310 | 4CF | 0.8611 |
311 | 3CR | 0.8609 |
312 | 2UZ | 0.8606 |
313 | ZIP | 0.8606 |
314 | DGL | 0.8603 |
315 | L14 | 0.8600 |
316 | S8G | 0.8600 |
317 | FZM | 0.8591 |
318 | ABF | 0.8591 |
319 | Z13 | 0.8591 |
320 | T03 | 0.8588 |
321 | 4FP | 0.8586 |
322 | ALA ALA | 0.8584 |
323 | K6V | 0.8580 |
324 | N7I | 0.8579 |
325 | S7D | 0.8579 |
326 | G3H | 0.8576 |
327 | 13P | 0.8576 |
328 | BSA | 0.8576 |
329 | S0F | 0.8572 |
330 | 4XF | 0.8571 |
331 | IPR | 0.8567 |
332 | GUA | 0.8557 |
333 | OHJ | 0.8547 |
334 | 55D | 0.8529 |
335 | GP9 | 0.8526 |
336 | 9ON | 0.8516 |
This union binding pocket(no: 1) in the query (biounit: 2jaj.bio1) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 2jaj.bio2) has 21 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |