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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 8 families. | |||||
1 | 4IU4 | Ki ~ 10 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
2 | 4IU1 | Ki ~ 50 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
3 | 4IU5 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
4 | 4IU0 | Ki = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 4Q3S | Kd = 0.26 uM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
2 | 4Q42 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
3 | 4Q40 | - | VAL | C5 H11 N O2 | CC(C)[C@@H.... |
4 | 4Q3U | Kd = 0.36 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
5 | 4Q41 | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
6 | 4Q3Q | Kd = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
7 | 4Q3T | Kd = 0.33 uM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
8 | 3SKK | - | 4U7 | C7 H15 B F2 N O5 | [B-](CCCC[.... |
9 | 3GN0 | Ki = 3.9 mM | DMO | C6 H12 F2 N2 O2 | C(CC(C(F)F.... |
10 | 1WVA | Kd = 270 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
11 | 3KV2 | Kd = 47.51 nM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
12 | 2PHO | Kd > 0.1 mM | TSZ | C H5 N3 S | C(=S)(N)NN |
13 | 6V7D | ic50 = 22 nM | QR4 | C11 H24 B N2 O5 | [B-](CCC[C.... |
14 | 4IE1 | - | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
15 | 3MFW | Ki = 300 uM | B3U | C6 H10 N4 O2 | c1c([nH]c(.... |
16 | 3LP4 | Kd = 13100 nM | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
17 | 3GMZ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
18 | 4GSZ | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
19 | 3SJT | - | 5AB | C7 H17 B N O5 | [B-](CCCC[.... |
20 | 2PLL | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
21 | 3MFV | Ki = 3000 uM | Z70 | C7 H12 N4 O2 | c1c([nH]c(.... |
22 | 4GSV | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
23 | 3DJ8 | - | EXY | C8 H15 N O3 | C1[C@H](O1.... |
24 | 1WVB | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
25 | 4HWW | ic50 = 223 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
26 | 3E6V | Kd = 147 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
27 | 3THH | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
28 | 6V7E | ic50 = 2 nM | QRA | C12 H24 B N2 O5 | [B-](CCC[C.... |
29 | 3LP7 | Kd = 3600 nM | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
30 | 2AEB | Kd = 5 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
31 | 3THJ | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
32 | 6V7F | ic50 = 14 nM | QRJ | C12 H26 B N2 O5 | [B-](CCC[C.... |
33 | 3F80 | Kd = 60 uM | 6HN | C6 H12 N2 O4 | C(CC[N+](=.... |
34 | 3E6K | Kd = 7000 nM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
35 | 4HXQ | ic50 = 60 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
36 | 4GWD | - | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
37 | 6V7C | ic50 = 29 nM | QR1 | C11 H24 B N2 O5 | [B-](CCC[C.... |
38 | 4I06 | ic50 = 67 nM | X8A | C14 H30 B N2 O5 | [B-](CCCC[.... |
39 | 4IXV | ic50 = 240 nM | XA1 | C18 H29 B Cl N2 O5 | [B-](CCCC[.... |
40 | 4IE3 | ic50 = 980 nM | 1EE | C13 H28 B N2 O6 | [B-](CCCC[.... |
41 | 4IE2 | ic50 = 4500 nM | 1EC | C9 H21 B N O6 | [B-](CCCC[.... |
42 | 4HZE | ic50 = 509 nM | X7A | C13 H28 B N2 O5 | [B-](CCCC[.... |
43 | 6Q37 | ic50 = 440 nM | HE8 | C8 H18 B N2 O5 | [B-](CCC[C.... |
44 | 6Q39 | ic50 = 16 nM | HDQ | C14 H29 B N3 O5 | [B-](CCC[C.... |
45 | 4IXU | ic50 = 23 nM | 38I | C20 H30 B Cl2 N2 O5 | [B-](CCCC[.... |
46 | 4IU4 | Ki ~ 10 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
47 | 4IU1 | Ki ~ 50 uM | NNH | C5 H12 N4 O3 | [H]/N=C(/N.... |
48 | 4IU5 | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
49 | 4IU0 | Ki = 1.3 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
50 | 1T5G | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
51 | 1D3V | Kd = 0.11 uM | ABH | C6 H15 B N O5 | [B-](CCCC[.... |
52 | 1HQG | - | ORN | C5 H12 N2 O2 | C(C[C@@H](.... |
53 | 1T4T | ic50 < 400 uM | DIR | C4 H10 N4 O3 | C([C@@H](C.... |
54 | 1T5F | Ki = 60 uM | DHH | C7 H15 N O4 | C(CCC(O)O).... |
55 | 1P8R | - | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
56 | 1HQ5 | Kd = 2.22 uM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
57 | 3E9B | Ki = 4500 nM | S2C | C5 H13 B N O5 S | [B-](CCSC[.... |
58 | 5ZEE | - | HAR | C6 H14 N4 O3 | C(C[C@@H](.... |
59 | 5ZEF | - | NVA | C5 H11 N O2 | CCC[C@@H](.... |
60 | 5CEV | - | LYS | C6 H15 N2 O2 | C(CC[NH3+].... |
61 | 3CEV | - | ARG | C6 H15 N4 O2 | C(C[C@@H](.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NNH | 1 | 1 |
2 | HAR | 0.65 | 0.928571 |
3 | NMM | 0.466667 | 0.688889 |
4 | HRG | 0.454545 | 0.72093 |
5 | NRG | 0.44898 | 0.678571 |
6 | 1KJ | 0.428571 | 0.844444 |
7 | AS1 | 0.423077 | 0.702128 |
8 | ILO | 0.422222 | 0.608696 |
9 | RPI | 0.42 | 0.698113 |
10 | HGA | 0.414634 | 0.604167 |
11 | ONH | 0.414634 | 0.744186 |
12 | VUR | 0.404255 | 0.630435 |
13 | 4JK | 0.404255 | 0.652174 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | UN1 | 0.9580 |
2 | API | 0.9570 |
3 | ARG | 0.9549 |
4 | MLZ | 0.9520 |
5 | 26P | 0.9455 |
6 | MLY | 0.9443 |
7 | NPI | 0.9427 |
8 | OOG | 0.9420 |
9 | Z70 | 0.9403 |
10 | 9YT | 0.9384 |
11 | DIR | 0.9381 |
12 | XOG | 0.9363 |
13 | N9J | 0.9357 |
14 | 2FM | 0.9336 |
15 | M3P | 0.9325 |
16 | XI7 | 0.9315 |
17 | CIR | 0.9314 |
18 | HOC | 0.9284 |
19 | GGB | 0.9266 |
20 | DAR | 0.9265 |
21 | IAR | 0.9265 |
22 | EXY | 0.9257 |
23 | SLZ | 0.9251 |
24 | OCA | 0.9244 |
25 | PHE | 0.9244 |
26 | 7C3 | 0.9225 |
27 | 3YP | 0.9223 |
28 | NOT | 0.9218 |
29 | GLU | 0.9215 |
30 | DHH | 0.9200 |
31 | JX7 | 0.9198 |
32 | ENV | 0.9178 |
33 | LYS | 0.9157 |
34 | TEG | 0.9153 |
35 | PML | 0.9152 |
36 | AHN | 0.9152 |
37 | TIH | 0.9144 |
38 | 4TB | 0.9141 |
39 | 11C | 0.9137 |
40 | F98 | 0.9128 |
41 | 2NP | 0.9125 |
42 | CUW | 0.9121 |
43 | LVD | 0.9114 |
44 | GRQ | 0.9111 |
45 | DLY | 0.9106 |
46 | HIS | 0.9106 |
47 | HFA | 0.9106 |
48 | MHO | 0.9105 |
49 | 6HN | 0.9097 |
50 | GVA | 0.9097 |
51 | LPA | 0.9097 |
52 | GLY GLY GLY | 0.9096 |
53 | 4FP | 0.9094 |
54 | FOM | 0.9093 |
55 | ENW | 0.9090 |
56 | 5OY | 0.9085 |
57 | PPY | 0.9084 |
58 | MF3 | 0.9083 |
59 | XRX | 0.9073 |
60 | TCA | 0.9073 |
61 | 0L1 | 0.9069 |
62 | TYR | 0.9068 |
63 | 7OD | 0.9062 |
64 | KPV | 0.9059 |
65 | KPA | 0.9052 |
66 | GLN | 0.9046 |
67 | O45 | 0.9045 |
68 | DA2 | 0.9041 |
69 | 4TP | 0.9028 |
70 | YIE | 0.9026 |
71 | FB6 | 0.9021 |
72 | HCI | 0.9014 |
73 | HL4 | 0.9013 |
74 | ABH | 0.9012 |
75 | 4ZD | 0.9006 |
76 | 650 | 0.9005 |
77 | 3QO | 0.9005 |
78 | AHL | 0.9003 |
79 | N2Y | 0.9001 |
80 | AKG | 0.9000 |
81 | ALY | 0.8997 |
82 | LYN | 0.8993 |
83 | OJD | 0.8991 |
84 | LUQ | 0.8985 |
85 | Q9Z | 0.8979 |
86 | DXP | 0.8976 |
87 | WT2 | 0.8976 |
88 | PBA | 0.8970 |
89 | GNW | 0.8968 |
90 | HPP | 0.8968 |
91 | 9GB | 0.8966 |
92 | TZP | 0.8963 |
93 | ZZU | 0.8955 |
94 | SB7 | 0.8955 |
95 | SHI | 0.8952 |
96 | NWH | 0.8947 |
97 | 7UC | 0.8946 |
98 | CLT | 0.8944 |
99 | M3L | 0.8940 |
100 | XRS | 0.8938 |
101 | 11X | 0.8936 |
102 | 3H2 | 0.8931 |
103 | DHM | 0.8930 |
104 | HIC | 0.8927 |
105 | TB8 | 0.8925 |
106 | PBN | 0.8923 |
107 | S0F | 0.8923 |
108 | LL2 | 0.8921 |
109 | KYN | 0.8913 |
110 | KNA | 0.8913 |
111 | 1BN | 0.8909 |
112 | CXP | 0.8908 |
113 | URO | 0.8907 |
114 | AG2 | 0.8907 |
115 | 5XA | 0.8907 |
116 | 2JJ | 0.8902 |
117 | Q06 | 0.8901 |
118 | E4P | 0.8901 |
119 | N6C | 0.8887 |
120 | S2P | 0.8884 |
121 | DPN | 0.8881 |
122 | EGV | 0.8880 |
123 | 5KJ | 0.8878 |
124 | FXY | 0.8877 |
125 | RGP | 0.8875 |
126 | S8V | 0.8874 |
127 | PO6 | 0.8871 |
128 | E8U | 0.8869 |
129 | 4LR | 0.8868 |
130 | 58X | 0.8868 |
131 | J9Y | 0.8866 |
132 | 1PS | 0.8864 |
133 | MHN | 0.8860 |
134 | 011 | 0.8856 |
135 | DA3 | 0.8855 |
136 | 6C9 | 0.8853 |
137 | C82 | 0.8850 |
138 | NFA | 0.8848 |
139 | P7Y | 0.8848 |
140 | A51 | 0.8848 |
141 | 3IP | 0.8848 |
142 | DLT | 0.8847 |
143 | 64Z | 0.8847 |
144 | M1T | 0.8845 |
145 | 6FG | 0.8843 |
146 | ISA | 0.8841 |
147 | HX8 | 0.8840 |
148 | 1N5 | 0.8840 |
149 | 5PV | 0.8838 |
150 | HF2 | 0.8832 |
151 | DKA | 0.8832 |
152 | 3OL | 0.8831 |
153 | 37E | 0.8829 |
154 | MJW | 0.8824 |
155 | 1HS | 0.8823 |
156 | 8SZ | 0.8820 |
157 | 3OM | 0.8820 |
158 | 7XA | 0.8820 |
159 | JPQ | 0.8818 |
160 | N8C | 0.8816 |
161 | 7BC | 0.8815 |
162 | R2P | 0.8814 |
163 | 6C4 | 0.8812 |
164 | NMH | 0.8812 |
165 | M6H | 0.8812 |
166 | 8AC | 0.8811 |
167 | S2C | 0.8808 |
168 | XIZ | 0.8807 |
169 | YZM | 0.8806 |
170 | HXY | 0.8805 |
171 | 8GL | 0.8802 |
172 | MES | 0.8801 |
173 | DI6 | 0.8793 |
174 | EQW | 0.8792 |
175 | KDG | 0.8788 |
176 | QME | 0.8787 |
177 | HPL | 0.8785 |
178 | CCD | 0.8783 |
179 | SSB | 0.8783 |
180 | PUE | 0.8781 |
181 | DEZ | 0.8781 |
182 | 4DI | 0.8775 |
183 | 5DS | 0.8774 |
184 | L06 | 0.8773 |
185 | KPC | 0.8772 |
186 | FK8 | 0.8765 |
187 | 7MW | 0.8765 |
188 | IVL | 0.8764 |
189 | B3U | 0.8760 |
190 | DXG | 0.8759 |
191 | GLR | 0.8759 |
192 | RP5 | 0.8758 |
193 | N9M | 0.8756 |
194 | D3G | 0.8753 |
195 | A8K | 0.8753 |
196 | 0A9 | 0.8753 |
197 | C53 | 0.8750 |
198 | SPD | 0.8747 |
199 | LX1 | 0.8738 |
200 | SOJ | 0.8735 |
201 | RA7 | 0.8735 |
202 | TOH | 0.8726 |
203 | S2G | 0.8725 |
204 | ERZ | 0.8725 |
205 | TZM | 0.8720 |
206 | 848 | 0.8720 |
207 | I38 | 0.8719 |
208 | BHH | 0.8716 |
209 | DZA | 0.8716 |
210 | JFM | 0.8715 |
211 | RP3 | 0.8714 |
212 | 5AB | 0.8714 |
213 | PCS | 0.8713 |
214 | MMS | 0.8710 |
215 | MSL | 0.8706 |
216 | X1R | 0.8705 |
217 | ABF | 0.8704 |
218 | QFJ | 0.8701 |
219 | 0VT | 0.8698 |
220 | ACA | 0.8695 |
221 | DGN | 0.8695 |
222 | HSX | 0.8693 |
223 | HMS | 0.8693 |
224 | 9ON | 0.8692 |
225 | ODI | 0.8686 |
226 | 1X4 | 0.8685 |
227 | DER | 0.8685 |
228 | XDK | 0.8682 |
229 | IJ6 | 0.8678 |
230 | 2IT | 0.8676 |
231 | JM2 | 0.8674 |
232 | GZ2 | 0.8674 |
233 | A3M | 0.8671 |
234 | 2OR | 0.8669 |
235 | HPO | 0.8665 |
236 | KQY | 0.8665 |
237 | LGT | 0.8664 |
238 | 5SP | 0.8658 |
239 | HJH | 0.8652 |
240 | R5P | 0.8651 |
241 | F06 | 0.8650 |
242 | 2GA | 0.8650 |
243 | DDK | 0.8646 |
244 | GUA | 0.8645 |
245 | OYA | 0.8643 |
246 | 6C5 | 0.8641 |
247 | PRO GLY | 0.8639 |
248 | HPN | 0.8637 |
249 | ONL | 0.8637 |
250 | A7Q | 0.8637 |
251 | HJD | 0.8636 |
252 | PMV | 0.8633 |
253 | 6MW | 0.8632 |
254 | 1L5 | 0.8624 |
255 | DNN | 0.8620 |
256 | J4K | 0.8617 |
257 | G3M | 0.8616 |
258 | RUJ | 0.8612 |
259 | 4OG | 0.8608 |
260 | BSA | 0.8606 |
261 | CS2 | 0.8600 |
262 | RLG | 0.8590 |
263 | 5LD | 0.8567 |
264 | TPM | 0.8564 |
265 | P4F | 0.8563 |
266 | BL0 | 0.8544 |
267 | BCH | 0.8544 |
268 | HPV | 0.8543 |
269 | FPL | 0.8541 |
270 | SHV | 0.8535 |
271 | HNK | 0.8533 |
272 | MUK | 0.8533 |
273 | Q04 | 0.8533 |
274 | 5DL | 0.8530 |
275 | MJ5 | 0.8527 |
276 | 2HC | 0.8526 |
277 | S8D | 0.8517 |
278 | LY0 | 0.8512 |
This union binding pocket(no: 1) in the query (biounit: 4iu0.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4iu0.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 4iu0.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |