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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 35 families. | |||||
1 | 2QHV | - | OC9 | C8 H18 O | CCCCCCCCO |
2 | 2QHU | - | OYA | C8 H16 O | CCCCCCCC=O |
3 | 2QHS | - | OCA | C8 H16 O2 | CCCCCCCC(=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 34 families. | |||||
1 | 2QHV | - | OC9 | C8 H18 O | CCCCCCCCO |
2 | 2QHU | - | OYA | C8 H16 O | CCCCCCCC=O |
3 | 2QHS | - | OCA | C8 H16 O2 | CCCCCCCC(=.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | OCA | 1 | 1 |
2 | DAO | 0.956522 | 1 |
3 | TDA | 0.956522 | 1 |
4 | KNA | 0.956522 | 1 |
5 | PLM | 0.956522 | 1 |
6 | EW8 | 0.956522 | 1 |
7 | 11A | 0.956522 | 1 |
8 | F15 | 0.956522 | 1 |
9 | F23 | 0.956522 | 1 |
10 | DKA | 0.956522 | 1 |
11 | X90 | 0.956522 | 1 |
12 | MYR | 0.956522 | 1 |
13 | STE | 0.956522 | 1 |
14 | DCR | 0.956522 | 1 |
15 | SHV | 0.869565 | 0.952381 |
16 | KTC | 0.758621 | 0.875 |
17 | 6NA | 0.75 | 0.904762 |
18 | AZ1 | 0.695652 | 0.64 |
19 | OLA | 0.6875 | 0.954545 |
20 | ELA | 0.6875 | 0.954545 |
21 | NER | 0.6875 | 0.954545 |
22 | PML | 0.652174 | 0.6 |
23 | VCA | 0.636364 | 0.954545 |
24 | PAM | 0.636364 | 0.954545 |
25 | LEA | 0.625 | 0.809524 |
26 | 3LA | 0.575758 | 0.8 |
27 | MYZ | 0.558824 | 0.909091 |
28 | 12H | 0.551724 | 0.615385 |
29 | ODD | 0.540541 | 0.913043 |
30 | BRC | 0.533333 | 0.666667 |
31 | 14V | 0.527778 | 0.740741 |
32 | M12 | 0.515152 | 0.869565 |
33 | 14U | 0.514286 | 0.703704 |
34 | EIC | 0.512821 | 0.913043 |
35 | EOD | 0.512821 | 0.7 |
36 | BUA | 0.5 | 0.666667 |
37 | BMJ | 0.472222 | 0.954545 |
38 | BNV | 0.472222 | 0.954545 |
39 | D0G | 0.472222 | 0.954545 |
40 | 9J6 | 0.454545 | 0.666667 |
41 | OOA | 0.454545 | 0.76 |
42 | RCL | 0.446809 | 0.84 |
43 | 5UF | 0.444444 | 0.807692 |
44 | FTT | 0.432432 | 0.807692 |
45 | 56S | 0.432432 | 0.653846 |
46 | HXD | 0.432432 | 0.807692 |
47 | T4T | 0.432432 | 0.8 |
48 | ODT | 0.428571 | 0.782609 |
49 | LNL | 0.418605 | 0.826087 |
50 | 3X1 | 0.416667 | 0.818182 |
51 | CNS | 0.410256 | 0.68 |
52 | 6UL | 0.410256 | 0.68 |
53 | CUY | 0.410256 | 0.68 |
54 | 243 | 0.408163 | 0.807692 |
55 | HOC | 0.4 | 0.769231 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 011 | 0.9929 |
2 | TEG | 0.9728 |
3 | 7XA | 0.9701 |
4 | N6C | 0.9689 |
5 | OC9 | 0.9647 |
6 | ACA | 0.9646 |
7 | GVA | 0.9609 |
8 | HPL | 0.9599 |
9 | OYA | 0.9593 |
10 | AG2 | 0.9590 |
11 | 8AC | 0.9573 |
12 | LYS | 0.9563 |
13 | AE3 | 0.9549 |
14 | MLZ | 0.9545 |
15 | KQY | 0.9538 |
16 | M1T | 0.9533 |
17 | CLT | 0.9513 |
18 | NSD | 0.9502 |
19 | MHN | 0.9494 |
20 | HPN | 0.9489 |
21 | N8C | 0.9475 |
22 | ODI | 0.9445 |
23 | SPD | 0.9443 |
24 | PJL | 0.9426 |
25 | D10 | 0.9425 |
26 | GRQ | 0.9424 |
27 | DIA | 0.9410 |
28 | 6XA | 0.9407 |
29 | NOT | 0.9398 |
30 | 7BC | 0.9398 |
31 | ENV | 0.9388 |
32 | MLY | 0.9379 |
33 | 0L1 | 0.9370 |
34 | 4DI | 0.9368 |
35 | 7C3 | 0.9349 |
36 | DLY | 0.9338 |
37 | ARG | 0.9336 |
38 | NWH | 0.9327 |
39 | DAR | 0.9321 |
40 | IAR | 0.9321 |
41 | ENW | 0.9319 |
42 | 37Z | 0.9317 |
43 | NF3 | 0.9315 |
44 | ILO | 0.9310 |
45 | LYN | 0.9295 |
46 | 64Z | 0.9293 |
47 | DHH | 0.9284 |
48 | NPI | 0.9284 |
49 | BHL | 0.9281 |
50 | CUW | 0.9265 |
51 | EXY | 0.9259 |
52 | GGB | 0.9252 |
53 | JX7 | 0.9251 |
54 | SLZ | 0.9246 |
55 | NNH | 0.9244 |
56 | NTU | 0.9236 |
57 | UN1 | 0.9228 |
58 | 1N5 | 0.9225 |
59 | OOG | 0.9220 |
60 | 5XA | 0.9199 |
61 | BHL BHL | 0.9199 |
62 | NMH | 0.9196 |
63 | 8SZ | 0.9192 |
64 | 6HN | 0.9192 |
65 | AKG | 0.9189 |
66 | OCT | 0.9187 |
67 | DE1 | 0.9177 |
68 | ORN | 0.9174 |
69 | CIR | 0.9165 |
70 | 3H2 | 0.9165 |
71 | 4TB | 0.9159 |
72 | GUA | 0.9153 |
73 | PG0 | 0.9152 |
74 | ONH | 0.9149 |
75 | LPB | 0.9143 |
76 | AHN | 0.9143 |
77 | LPA | 0.9142 |
78 | HE4 | 0.9138 |
79 | 7OD | 0.9137 |
80 | B3M | 0.9137 |
81 | 58X | 0.9132 |
82 | 3OL | 0.9124 |
83 | BHH | 0.9122 |
84 | KMH | 0.9119 |
85 | GLY GLY GLY | 0.9110 |
86 | 650 | 0.9107 |
87 | DLT | 0.9097 |
88 | PBN | 0.9097 |
89 | NMM | 0.9086 |
90 | HAR | 0.9084 |
91 | GLN | 0.9074 |
92 | I38 | 0.9067 |
93 | K6V | 0.9066 |
94 | GLY GLY | 0.9066 |
95 | 16D | 0.9063 |
96 | 11C | 0.9062 |
97 | AJ3 | 0.9061 |
98 | XOG | 0.9051 |
99 | SS9 | 0.9044 |
100 | HPO | 0.9038 |
101 | PRO GLY | 0.9035 |
102 | SSB | 0.9035 |
103 | FXY | 0.9031 |
104 | LUQ | 0.9030 |
105 | FOM | 0.9030 |
106 | 3GZ | 0.9025 |
107 | BCH | 0.9024 |
108 | DIR | 0.9024 |
109 | HJD | 0.9014 |
110 | WT2 | 0.9014 |
111 | 9YT | 0.9013 |
112 | 4JK | 0.9013 |
113 | RED | 0.9010 |
114 | MED | 0.9001 |
115 | GLU | 0.8991 |
116 | 1HS | 0.8990 |
117 | VUR | 0.8989 |
118 | EGV | 0.8986 |
119 | X1R | 0.8977 |
120 | 13P | 0.8973 |
121 | O45 | 0.8968 |
122 | AZM | 0.8967 |
123 | QFJ | 0.8966 |
124 | OGA | 0.8965 |
125 | DHM | 0.8957 |
126 | HNE | 0.8952 |
127 | AT3 | 0.8951 |
128 | 7UC | 0.8946 |
129 | PRA | 0.8946 |
130 | ONL | 0.8944 |
131 | 5PV | 0.8942 |
132 | 2J3 | 0.8939 |
133 | KPC | 0.8937 |
134 | NLP | 0.8932 |
135 | E8U | 0.8925 |
136 | N4B | 0.8925 |
137 | HC4 | 0.8922 |
138 | GGG | 0.8921 |
139 | IXW | 0.8918 |
140 | 2FM | 0.8917 |
141 | LT1 | 0.8916 |
142 | 3YP | 0.8912 |
143 | MET | 0.8910 |
144 | S8V | 0.8909 |
145 | HGA | 0.8906 |
146 | OHJ | 0.8904 |
147 | KDG | 0.8902 |
148 | DZA | 0.8902 |
149 | GC7 | 0.8900 |
150 | MPH | 0.8899 |
151 | 492 | 0.8894 |
152 | MGB | 0.8890 |
153 | 2CO | 0.8889 |
154 | KAP | 0.8889 |
155 | E79 | 0.8888 |
156 | 4ZD | 0.8886 |
157 | 9GB | 0.8884 |
158 | 1H1 | 0.8881 |
159 | 3PG | 0.8881 |
160 | ZE7 | 0.8879 |
161 | API | 0.8875 |
162 | ZZU | 0.8875 |
163 | M3L | 0.8872 |
164 | HIS | 0.8871 |
165 | MF3 | 0.8870 |
166 | MEQ | 0.8866 |
167 | 26P | 0.8866 |
168 | CCU | 0.8860 |
169 | IP8 | 0.8853 |
170 | G3P | 0.8851 |
171 | 258 | 0.8850 |
172 | U4G | 0.8850 |
173 | MPJ | 0.8849 |
174 | 268 | 0.8839 |
175 | HTX | 0.8839 |
176 | DNN | 0.8838 |
177 | N9J | 0.8835 |
178 | PGH | 0.8831 |
179 | EOU | 0.8831 |
180 | HRG | 0.8829 |
181 | BPW | 0.8824 |
182 | PBA | 0.8823 |
183 | ALY | 0.8810 |
184 | HCI | 0.8804 |
185 | BHU | 0.8803 |
186 | KMT | 0.8803 |
187 | MSE | 0.8801 |
188 | IVL | 0.8800 |
189 | PUW | 0.8800 |
190 | 7MW | 0.8798 |
191 | 1AE | 0.8793 |
192 | 2JJ | 0.8791 |
193 | SSC | 0.8790 |
194 | 5DL | 0.8789 |
195 | M3P | 0.8787 |
196 | A98 | 0.8786 |
197 | MHO | 0.8785 |
198 | Q9Z | 0.8776 |
199 | YPN | 0.8775 |
200 | LL2 | 0.8775 |
201 | 5OY | 0.8771 |
202 | 3OM | 0.8766 |
203 | BNF | 0.8766 |
204 | 0VT | 0.8764 |
205 | LVD | 0.8763 |
206 | Z70 | 0.8762 |
207 | AHL | 0.8761 |
208 | 3HG | 0.8760 |
209 | 6CL | 0.8754 |
210 | 7O4 | 0.8753 |
211 | RA7 | 0.8752 |
212 | GCO | 0.8752 |
213 | LTL | 0.8751 |
214 | 1CO | 0.8749 |
215 | XI7 | 0.8746 |
216 | B40 | 0.8737 |
217 | KLS | 0.8733 |
218 | XIZ | 0.8733 |
219 | 6FG | 0.8732 |
220 | KLE | 0.8730 |
221 | 4HP | 0.8728 |
222 | TYE | 0.8728 |
223 | HL6 | 0.8725 |
224 | S2G | 0.8724 |
225 | 2IT | 0.8724 |
226 | AL0 | 0.8724 |
227 | P81 | 0.8724 |
228 | 2NP | 0.8717 |
229 | 6C4 | 0.8713 |
230 | NLE | 0.8712 |
231 | 3KJ | 0.8711 |
232 | DGN | 0.8705 |
233 | 49F | 0.8701 |
234 | HL5 | 0.8701 |
235 | GB5 | 0.8700 |
236 | 5TO | 0.8695 |
237 | 264 | 0.8692 |
238 | HL4 | 0.8687 |
239 | CXP | 0.8686 |
240 | NYL | 0.8682 |
241 | DER | 0.8679 |
242 | 2HG | 0.8676 |
243 | GOJ | 0.8676 |
244 | 0CG | 0.8675 |
245 | 1PS | 0.8673 |
246 | 5LD | 0.8671 |
247 | AEF | 0.8664 |
248 | 6C5 | 0.8662 |
249 | 0NX | 0.8659 |
250 | HSA | 0.8657 |
251 | DA3 | 0.8657 |
252 | 9ON | 0.8652 |
253 | SHO | 0.8648 |
254 | 6C8 | 0.8646 |
255 | PH3 | 0.8643 |
256 | F90 | 0.8640 |
257 | E1P | 0.8629 |
258 | YI6 | 0.8627 |
259 | VFG | 0.8627 |
260 | DAV | 0.8618 |
261 | LX1 | 0.8617 |
262 | VKC | 0.8611 |
263 | 36M | 0.8610 |
264 | BL0 | 0.8593 |
265 | PPT | 0.8586 |
266 | A5P | 0.8584 |
267 | DHI | 0.8582 |
268 | LSQ | 0.8578 |
269 | A7N | 0.8577 |
270 | SME | 0.8575 |
271 | 795 | 0.8574 |
272 | PO6 | 0.8571 |
273 | O8Y | 0.8570 |
274 | HPP | 0.8568 |
275 | TIH | 0.8566 |
276 | AHC | 0.8563 |
277 | P93 | 0.8563 |
278 | SKJ | 0.8542 |
279 | 4TP | 0.8541 |
280 | DEZ | 0.8532 |
281 | OJD | 0.8515 |
282 | S0W | 0.8509 |
This union binding pocket(no: 1) in the query (biounit: 2qhs.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |