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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 3 families. | |||||
1 | 3IVG | Kd = 50 uM | FG5 | C20 H18 N2 O6 S | COc1ccc2c(.... |
2 | 2A84 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
3 | 1N2O | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
4 | 1N2E | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
5 | 3IMC | Kd = 1100 uM | BZ3 | C9 H9 N O | COc1ccc2c(.... |
6 | 4G5Y | Kd = 1.69 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
7 | 3IOD | Kd = 80 uM | A6D | C17 H18 N6 O5 S2 | c1cc(cc(c1.... |
8 | 3COY | Kd = 0.96 uM | 53H | C16 H25 N7 O7 S | CC(C)(C)[C.... |
9 | 3IUB | Kd = 29 uM | FG2 | C16 H15 N3 O4 S | Cc1ccc(nc1.... |
10 | 3LE8 | Kd = 860 nM | 2B5 | C21 H18 N2 O5 | COc1ccc2c(.... |
11 | 3ISJ | Kd = 210 uM | A8D | C11 H12 N2 O4 S | COc1ccc2c(.... |
12 | 2A86 | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
13 | 3IOE | Kd = 540 uM | A7D | C14 H21 N5 O5 S | c1nc(c2c(n.... |
14 | 4G5F | Kd = 0.88 mM | 15N | C9 H8 O4 | c1ccc2c(c1.... |
15 | 4EFK | Kd = 3.18 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
16 | 1N2B | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
17 | 1N2G | - | APC | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
18 | 4DDH | Kd = 0.48 mM | MS0 | C11 H10 O4 | COc1ccc2c(.... |
19 | 3COZ | Kd = 2.7 uM | 54H | C15 H23 N7 O7 S | CC(C)[C@H].... |
20 | 1N2H | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
21 | 3COW | Kd = 0.125 uM | 52H | C16 H24 N6 O8 S | CC(C)(C)[C.... |
22 | 3IOC | Kd = 210 uM | A5D | C17 H19 N5 O3 S2 | c1ccc(cc1).... |
23 | 3IVC | Kd = 76 uM | FG4 | C21 H17 N O6 | COc1ccc2c(.... |
24 | 4EF6 | Kd = 1.18 mM | I2E | C10 H10 O4 | c1cc2c(cc1.... |
25 | 4DDK | Kd = 5.13 mM | 0HN | C8 H6 O4 | c1cc2c(cc1.... |
26 | 3IMG | - | BZ3 | C9 H9 N O | COc1ccc2c(.... |
27 | 4FZJ | Kd = 0.74 mM | 0W1 | C8 H8 N2 O2 S | Cc1c2cc(sc.... |
28 | 1N2I | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
29 | 3IUE | Kd = 1.5 uM | FG3 | C18 H17 N3 O6 S | Cc1ccc(nc1.... |
30 | 3IVX | Kd = 1.8 uM | FG6 | C20 H16 N2 O7 S | COc1ccc2c(.... |
31 | 2A7X | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
32 | 4DE5 | Kd = 0.67 mM | 0JD | C9 H8 O4 | c1ccc2c(c1.... |
33 | 1N2J | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
34 | 3IME | Kd = 1000 uM | BZ2 | C9 H6 O3 | c1ccc2c(c1.... |
35 | 4DDM | Kd = 3.48 mM | 0HO | C7 H4 N2 O2 S | c1cc2c(cc1.... |
36 | 3IOB | Kd = 380 uM | A4D | C10 H13 N5 O3 S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 3IVG | Kd = 50 uM | FG5 | C20 H18 N2 O6 S | COc1ccc2c(.... |
2 | 2A84 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
3 | 1N2O | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
4 | 1N2E | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
5 | 3IMC | Kd = 1100 uM | BZ3 | C9 H9 N O | COc1ccc2c(.... |
6 | 4G5Y | Kd = 1.69 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
7 | 3IOD | Kd = 80 uM | A6D | C17 H18 N6 O5 S2 | c1cc(cc(c1.... |
8 | 3COY | Kd = 0.96 uM | 53H | C16 H25 N7 O7 S | CC(C)(C)[C.... |
9 | 3IUB | Kd = 29 uM | FG2 | C16 H15 N3 O4 S | Cc1ccc(nc1.... |
10 | 3LE8 | Kd = 860 nM | 2B5 | C21 H18 N2 O5 | COc1ccc2c(.... |
11 | 3ISJ | Kd = 210 uM | A8D | C11 H12 N2 O4 S | COc1ccc2c(.... |
12 | 2A86 | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
13 | 3IOE | Kd = 540 uM | A7D | C14 H21 N5 O5 S | c1nc(c2c(n.... |
14 | 4G5F | Kd = 0.88 mM | 15N | C9 H8 O4 | c1ccc2c(c1.... |
15 | 4EFK | Kd = 3.18 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
16 | 1N2B | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
17 | 1N2G | - | APC | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
18 | 4DDH | Kd = 0.48 mM | MS0 | C11 H10 O4 | COc1ccc2c(.... |
19 | 3COZ | Kd = 2.7 uM | 54H | C15 H23 N7 O7 S | CC(C)[C@H].... |
20 | 1N2H | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
21 | 3COW | Kd = 0.125 uM | 52H | C16 H24 N6 O8 S | CC(C)(C)[C.... |
22 | 3IOC | Kd = 210 uM | A5D | C17 H19 N5 O3 S2 | c1ccc(cc1).... |
23 | 3IVC | Kd = 76 uM | FG4 | C21 H17 N O6 | COc1ccc2c(.... |
24 | 4EF6 | Kd = 1.18 mM | I2E | C10 H10 O4 | c1cc2c(cc1.... |
25 | 4DDK | Kd = 5.13 mM | 0HN | C8 H6 O4 | c1cc2c(cc1.... |
26 | 3IMG | - | BZ3 | C9 H9 N O | COc1ccc2c(.... |
27 | 4FZJ | Kd = 0.74 mM | 0W1 | C8 H8 N2 O2 S | Cc1c2cc(sc.... |
28 | 1N2I | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
29 | 3IUE | Kd = 1.5 uM | FG3 | C18 H17 N3 O6 S | Cc1ccc(nc1.... |
30 | 3IVX | Kd = 1.8 uM | FG6 | C20 H16 N2 O7 S | COc1ccc2c(.... |
31 | 2A7X | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
32 | 4DE5 | Kd = 0.67 mM | 0JD | C9 H8 O4 | c1ccc2c(c1.... |
33 | 1N2J | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
34 | 3IME | Kd = 1000 uM | BZ2 | C9 H6 O3 | c1ccc2c(c1.... |
35 | 4DDM | Kd = 3.48 mM | 0HO | C7 H4 N2 O2 S | c1cc2c(cc1.... |
36 | 3IOB | Kd = 380 uM | A4D | C10 H13 N5 O3 S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 54H | 1 | 1 |
2 | VMS | 1 | 1 |
3 | TSB | 0.865854 | 0.963855 |
4 | A5A | 0.851852 | 0.97561 |
5 | LSS | 0.802326 | 0.964706 |
6 | 53H | 0.8 | 0.987952 |
7 | SSA | 0.797619 | 0.918605 |
8 | 52H | 0.788235 | 0.987952 |
9 | DSZ | 0.781609 | 0.918605 |
10 | 5CA | 0.77907 | 0.918605 |
11 | LEU LMS | 0.764045 | 0.953488 |
12 | NSS | 0.761364 | 0.918605 |
13 | NVA LMS | 0.752809 | 0.909091 |
14 | KAA | 0.736264 | 0.88764 |
15 | GSU | 0.736264 | 0.918605 |
16 | G5A | 0.729412 | 0.918605 |
17 | 8X1 | 0.7 | 0.88764 |
18 | 5AS | 0.698795 | 0.918605 |
19 | YSA | 0.697917 | 0.918605 |
20 | P5A | 0.663158 | 0.877778 |
21 | 8PZ | 0.653061 | 0.918605 |
22 | LMS | 0.646341 | 0.951219 |
23 | WSA | 0.644231 | 0.929412 |
24 | B1U | 0.613861 | 0.868132 |
25 | 5AL | 0.602151 | 0.821429 |
26 | 8Q2 | 0.592593 | 0.88764 |
27 | 4YB | 0.590476 | 0.897727 |
28 | SON | 0.577778 | 0.781609 |
29 | 8QN | 0.571429 | 0.821429 |
30 | A | 0.569767 | 0.785714 |
31 | AMP | 0.569767 | 0.785714 |
32 | 649 | 0.568807 | 0.877778 |
33 | ABM | 0.568182 | 0.788235 |
34 | 45A | 0.568182 | 0.788235 |
35 | AHX | 0.56 | 0.775281 |
36 | 8LH | 0.556701 | 0.802326 |
37 | 9ZA | 0.555556 | 0.825581 |
38 | BA3 | 0.555556 | 0.788235 |
39 | 9ZD | 0.555556 | 0.825581 |
40 | CA0 | 0.554348 | 0.790698 |
41 | 8LE | 0.552083 | 0.835294 |
42 | A2D | 0.550562 | 0.788235 |
43 | B4P | 0.549451 | 0.788235 |
44 | AP5 | 0.549451 | 0.788235 |
45 | 5X8 | 0.548387 | 0.697674 |
46 | KG4 | 0.548387 | 0.790698 |
47 | 3DH | 0.546512 | 0.705882 |
48 | SRA | 0.545455 | 0.811765 |
49 | 8LQ | 0.545455 | 0.802326 |
50 | DAL AMP | 0.545455 | 0.8 |
51 | TXA | 0.543689 | 0.802326 |
52 | AN2 | 0.543478 | 0.8 |
53 | SRP | 0.540816 | 0.781609 |
54 | AOC | 0.539326 | 0.705882 |
55 | AP2 | 0.538462 | 0.761364 |
56 | A12 | 0.538462 | 0.761364 |
57 | ADX | 0.537634 | 0.904762 |
58 | AU1 | 0.537634 | 0.790698 |
59 | M33 | 0.537634 | 0.8 |
60 | XYA | 0.5375 | 0.702381 |
61 | ADN | 0.5375 | 0.702381 |
62 | RAB | 0.5375 | 0.702381 |
63 | 5CD | 0.536585 | 0.690476 |
64 | ADP | 0.532609 | 0.788235 |
65 | 2VA | 0.531915 | 0.75 |
66 | 9K8 | 0.528846 | 0.787234 |
67 | AT4 | 0.526882 | 0.802326 |
68 | ADP MG | 0.526882 | 0.785714 |
69 | PRX | 0.526316 | 0.770115 |
70 | AQP | 0.526316 | 0.788235 |
71 | 5FA | 0.526316 | 0.788235 |
72 | GAP | 0.525773 | 0.770115 |
73 | 5N5 | 0.52439 | 0.682353 |
74 | XAH | 0.523364 | 0.75 |
75 | MTA | 0.523256 | 0.705882 |
76 | SLU | 0.521008 | 0.908046 |
77 | SA8 | 0.520833 | 0.652174 |
78 | PAJ | 0.519608 | 0.806818 |
79 | AMO | 0.519608 | 0.781609 |
80 | A4D | 0.518072 | 0.702381 |
81 | EP4 | 0.517647 | 0.709302 |
82 | HEJ | 0.515789 | 0.788235 |
83 | 50T | 0.515789 | 0.758621 |
84 | A3T | 0.515789 | 0.72619 |
85 | ACP | 0.515789 | 0.770115 |
86 | ATP | 0.515789 | 0.788235 |
87 | NB8 | 0.514286 | 0.775281 |
88 | ME8 | 0.514286 | 0.769231 |
89 | DTA | 0.511628 | 0.717647 |
90 | M2T | 0.511628 | 0.732558 |
91 | APR | 0.510417 | 0.788235 |
92 | AR6 | 0.510417 | 0.788235 |
93 | APC | 0.510417 | 0.761364 |
94 | SAM | 0.510204 | 0.673913 |
95 | ANP | 0.510204 | 0.790698 |
96 | SMM | 0.51 | 0.688172 |
97 | 7MD | 0.509091 | 0.75 |
98 | APC MG | 0.505155 | 0.767442 |
99 | SAP | 0.505155 | 0.813953 |
100 | ADV | 0.505155 | 0.761364 |
101 | ATP MG | 0.505155 | 0.785714 |
102 | AGS | 0.505155 | 0.813953 |
103 | ADP PO3 | 0.505155 | 0.785714 |
104 | RBY | 0.505155 | 0.761364 |
105 | AD9 | 0.505155 | 0.770115 |
106 | 4AD | 0.504854 | 0.772727 |
107 | LAD | 0.504762 | 0.747253 |
108 | H1Q | 0.5 | 0.776471 |
109 | SFG | 0.5 | 0.666667 |
110 | DLL | 0.5 | 0.8 |
111 | 3OD | 0.5 | 0.811765 |
112 | SAH | 0.5 | 0.681818 |
113 | SAI | 0.5 | 0.655556 |
114 | PTJ | 0.5 | 0.816092 |
115 | 48N | 0.495575 | 0.775281 |
116 | 3UK | 0.495238 | 0.790698 |
117 | OAD | 0.495238 | 0.811765 |
118 | OOB | 0.495146 | 0.8 |
119 | S7M | 0.49505 | 0.673913 |
120 | TAT | 0.494949 | 0.802326 |
121 | ACQ | 0.494949 | 0.770115 |
122 | T99 | 0.494949 | 0.802326 |
123 | 6RE | 0.494505 | 0.641304 |
124 | PR8 | 0.490566 | 0.73913 |
125 | A1R | 0.490385 | 0.744444 |
126 | EEM | 0.49 | 0.638298 |
127 | FA5 | 0.486239 | 0.781609 |
128 | YAP | 0.486239 | 0.772727 |
129 | FYA | 0.485981 | 0.758621 |
130 | 1ZZ | 0.485981 | 0.75 |
131 | 00A | 0.485714 | 0.764045 |
132 | MAP | 0.485437 | 0.772727 |
133 | A22 | 0.485437 | 0.77907 |
134 | ALF ADP | 0.485149 | 0.733333 |
135 | ADP ALF | 0.485149 | 0.733333 |
136 | ATF | 0.485149 | 0.761364 |
137 | A3N | 0.483871 | 0.659091 |
138 | J7C | 0.483871 | 0.648352 |
139 | 7MC | 0.482759 | 0.752688 |
140 | YLP | 0.482456 | 0.734043 |
141 | MYR AMP | 0.481481 | 0.731183 |
142 | 9X8 | 0.481132 | 0.813953 |
143 | 25A | 0.480769 | 0.788235 |
144 | 5SV | 0.480769 | 0.736264 |
145 | VO4 ADP | 0.480392 | 0.77907 |
146 | ADP VO4 | 0.480392 | 0.77907 |
147 | 6YZ | 0.480392 | 0.770115 |
148 | A3S | 0.479167 | 0.697674 |
149 | GJV | 0.478723 | 0.634409 |
150 | S4M | 0.478723 | 0.635417 |
151 | 9SN | 0.477064 | 0.755556 |
152 | WAQ | 0.476636 | 0.764045 |
153 | B5V | 0.476636 | 0.781609 |
154 | ADQ | 0.47619 | 0.770115 |
155 | A3R | 0.47619 | 0.744444 |
156 | 0UM | 0.47619 | 0.645161 |
157 | HQG | 0.475728 | 0.77907 |
158 | MAO | 0.473684 | 0.698925 |
159 | DSH | 0.473118 | 0.648352 |
160 | NEC | 0.473118 | 0.662791 |
161 | B5Y | 0.472727 | 0.793103 |
162 | B5M | 0.472727 | 0.793103 |
163 | SXZ | 0.472222 | 0.711111 |
164 | YLB | 0.470085 | 0.734043 |
165 | YLC | 0.470085 | 0.75 |
166 | SO8 | 0.47 | 0.72093 |
167 | GA7 | 0.469027 | 0.761364 |
168 | ARG AMP | 0.469027 | 0.705263 |
169 | ZAS | 0.467391 | 0.681818 |
170 | K15 | 0.46729 | 0.631579 |
171 | ADP BMA | 0.46729 | 0.75 |
172 | OZV | 0.466667 | 0.788235 |
173 | NAX | 0.465517 | 0.73913 |
174 | TAD | 0.464912 | 0.766667 |
175 | AMP DBH | 0.464286 | 0.730337 |
176 | TYR AMP | 0.464286 | 0.752809 |
177 | A7D | 0.463918 | 0.689655 |
178 | F2R | 0.46281 | 0.715789 |
179 | TXE | 0.461538 | 0.764045 |
180 | TYM | 0.461538 | 0.781609 |
181 | LAQ | 0.46087 | 0.769231 |
182 | 7C5 | 0.460177 | 0.707865 |
183 | MHZ | 0.459184 | 0.645833 |
184 | JB6 | 0.458716 | 0.784091 |
185 | BIS | 0.458716 | 0.744444 |
186 | 62X | 0.457944 | 0.652632 |
187 | 5AD | 0.457831 | 0.658537 |
188 | A3G | 0.457447 | 0.689655 |
189 | LPA AMP | 0.456897 | 0.75 |
190 | KOY | 0.456897 | 0.712644 |
191 | 4UU | 0.45614 | 0.772727 |
192 | 25L | 0.454545 | 0.77907 |
193 | AYB | 0.454545 | 0.726316 |
194 | 6V0 | 0.452991 | 0.755556 |
195 | NXX | 0.452991 | 0.781609 |
196 | TXD | 0.452991 | 0.764045 |
197 | 4UW | 0.452991 | 0.766667 |
198 | DND | 0.452991 | 0.781609 |
199 | DQV | 0.452174 | 0.8 |
200 | GTA | 0.452174 | 0.75 |
201 | 4UV | 0.451327 | 0.772727 |
202 | A A | 0.449541 | 0.767442 |
203 | J4G | 0.449541 | 0.772727 |
204 | AF3 ADP 3PG | 0.449153 | 0.728261 |
205 | OMR | 0.449153 | 0.741935 |
206 | AHZ | 0.448276 | 0.75 |
207 | EO7 | 0.447917 | 0.906977 |
208 | COD | 0.447154 | 0.765957 |
209 | YLA | 0.446281 | 0.715789 |
210 | AP0 | 0.445378 | 0.755556 |
211 | CNA | 0.442623 | 0.781609 |
212 | N5O | 0.442105 | 0.659091 |
213 | VRT | 0.441176 | 0.685393 |
214 | YLY | 0.440945 | 0.726316 |
215 | 3AM | 0.44086 | 0.752941 |
216 | NAI | 0.440678 | 0.764045 |
217 | GEK | 0.439252 | 0.696629 |
218 | IOT | 0.438017 | 0.708333 |
219 | Y3J | 0.436782 | 0.623529 |
220 | 3NZ | 0.436364 | 0.696629 |
221 | 7D7 | 0.435294 | 0.639535 |
222 | 7D5 | 0.434783 | 0.715909 |
223 | G3A | 0.434783 | 0.755556 |
224 | T5A | 0.434426 | 0.734043 |
225 | ATP A | 0.433628 | 0.776471 |
226 | ATP A A A | 0.433628 | 0.776471 |
227 | N5A | 0.43299 | 0.636364 |
228 | NVA 2AD | 0.431373 | 0.677778 |
229 | A5D | 0.431373 | 0.717647 |
230 | AR6 AR6 | 0.431034 | 0.767442 |
231 | G5P | 0.431034 | 0.755556 |
232 | AFH | 0.431034 | 0.728261 |
233 | D3Y | 0.429907 | 0.681818 |
234 | A4P | 0.429752 | 0.701031 |
235 | A3D | 0.428571 | 0.811765 |
236 | UP5 | 0.428571 | 0.772727 |
237 | A3P | 0.428571 | 0.785714 |
238 | A2P | 0.428571 | 0.77381 |
239 | KB1 | 0.428571 | 0.62766 |
240 | KH3 | 0.42735 | 0.625 |
241 | S8M | 0.425926 | 0.696629 |
242 | AMP NAD | 0.424 | 0.77907 |
243 | NAD | 0.424 | 0.8 |
244 | HZ2 | 0.423729 | 0.638298 |
245 | NAQ | 0.423077 | 0.795455 |
246 | 594 | 0.421875 | 0.804124 |
247 | BT5 | 0.420635 | 0.726316 |
248 | N0B | 0.419847 | 0.715789 |
249 | AAT | 0.419048 | 0.634409 |
250 | 6MZ | 0.418367 | 0.776471 |
251 | 80F | 0.417323 | 0.734043 |
252 | HY8 | 0.416667 | 0.638298 |
253 | 3AD | 0.41573 | 0.690476 |
254 | 2AM | 0.414894 | 0.744186 |
255 | 4TA | 0.412698 | 0.723404 |
256 | ADJ | 0.41129 | 0.705263 |
257 | 139 | 0.41129 | 0.73913 |
258 | 4TC | 0.409836 | 0.755556 |
259 | UPA | 0.409836 | 0.764045 |
260 | 6IA | 0.409524 | 0.747253 |
261 | V3L | 0.409524 | 0.788235 |
262 | DZD | 0.409449 | 0.747253 |
263 | BS5 | 0.408 | 0.770833 |
264 | 2A5 | 0.407767 | 0.730337 |
265 | Z5A | 0.406015 | 0.71875 |
266 | FB0 | 0.405797 | 0.707071 |
267 | PPS | 0.40566 | 0.882353 |
268 | NAE | 0.40458 | 0.793103 |
269 | 7D3 | 0.40404 | 0.719101 |
270 | ATR | 0.403846 | 0.764706 |
271 | PAP | 0.403846 | 0.776471 |
272 | NAJ PZO | 0.403101 | 0.755556 |
273 | CC5 | 0.402299 | 0.698795 |
274 | OVE | 0.402062 | 0.758621 |
275 | 7D4 | 0.401961 | 0.719101 |
276 | 2SA | 0.401869 | 0.761364 |
277 | A6D | 0.401786 | 0.684783 |
278 | BTX | 0.401575 | 0.734043 |
This union binding pocket(no: 1) in the query (biounit: 3cow.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |