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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 41 families. | |||||
1 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
2 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
3 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
4 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
5 | 6MIA | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
6 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
7 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
8 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
9 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
10 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
11 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
12 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
13 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
14 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
15 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 23 families. | |||||
1 | 5EOE | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 5EOO | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
3 | 6XJ8 | Kd = 220 uM | 8YF | C12 H19 N3 O5 S | [H]/N=C/NC.... |
4 | 6MEY | Ki = 479 uM | O5E | C15 H14 N6 O | c1ccc(cc1).... |
5 | 6D15 | Ki = 32.9 uM | TWB | C12 H13 O5 P | Cc1cc2c(cc.... |
6 | 6D18 | Ki = 1.4 uM | GTV | C12 H13 O5 P | Cc1cc(c2c(.... |
7 | 6D17 | Ki = 15.3 uM | VKE | C11 H9 O7 P | c1c2c(cc3c.... |
8 | 6XD7 | - | ZZ7 | C16 H21 N3 O5 S | CC1([C@@H].... |
9 | 6V1J | - | QNA | C10 H9 B F O5 | [B-]1([C@@.... |
10 | 6M7I | Ki = 386 uM | J84 | C10 H7 Cl2 N7 | c1cc(c(cc1.... |
11 | 5UJ3 | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
12 | 6D16 | Ki = 8.4 uM | FUJ | C11 H11 O6 P | COc1ccc2c(.... |
13 | 6D19 | Ki = 0.246 uM | YKG | C11 H10 Br O5 P | Cc1cc2c(c(.... |
14 | 6MLL | Ki = 239 uM | N1G | C17 H13 N7 O | c1ccc(cc1).... |
15 | 5UJ4 | - | SFR | C12 H17 N O6 S | C[C@H]([C@.... |
16 | 6MNP | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
17 | 3BFF | - | FPM | C12 H15 N O5 S | C[C@H]([C@.... |
18 | 6B68 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
19 | 6B6F | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
20 | 6B69 | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
21 | 6B6A | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
22 | 4QB8 | - | 1TE | C16 H21 N3 O4 S2 | C[C@@H]1[C.... |
23 | 6B6C | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
24 | 6B6D | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
25 | 3NY4 | - | SMX | C18 H18 N6 O5 S2 | Cn1c(nnn1).... |
26 | 6B6E | - | 9F2 | C18 H18 N8 O7 S3 | CN1C(=NC(=.... |
27 | 6CYU | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
28 | 5TWE | - | CAZ | C17 H19 N5 O7 S2 | CC(C)(C(=O.... |
29 | 4XXR | - | JSC | C22 H17 N2 O6 Ru S | CC1([C@@H].... |
30 | 6MIA | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
31 | 3G31 | Ki = 1.3 mM | GF1 | C12 H15 N O4 | C[C@@H](C(.... |
32 | 3G34 | Ki = 1.1 mM | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
33 | 3HLW | - | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
34 | 3G30 | Ki = 3.1 mM | G30 | C11 H9 F2 N O3 | c1cc(c(cc1.... |
35 | 6CYQ | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
36 | 3HVF | - | PNK | C16 H20 N2 O5 S | CC1([C@@H].... |
37 | 3G32 | Ki = 0.194 mM | 3G3 | C11 H9 N5 O2 | c1ccc2c(c1.... |
38 | 3G2Z | Ki = 4.4 mM | GZ2 | C7 H9 N5 O | C1CC(=CC(=.... |
39 | 6BU3 | Ki = 0.28 uM | 3GK | C16 H10 F3 N7 O | c1cc(cc(c1.... |
40 | 3G35 | Ki = 0.021 mM | F13 | C14 H10 F N5 O | c1cc(cc(c1.... |
41 | 5FQJ | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
42 | 6TY6 | - | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
43 | 5FQK | Kd = 15.8 uM | 6NT | C6 H4 N4 O2 | c1cc2c(cc1.... |
44 | 5NE2 | Ki = 84 pM | DGL | C5 H9 N O4 | C(CC(=O)O).... |
45 | 6QW7 | - | DSN | C3 H7 N O3 | C([C@H](C(.... |
46 | 2ZD8 | - | MER | C17 H27 N3 O5 S | C[C@@H]1[C.... |
47 | 1VM1 | - | TAZ | C10 H12 N4 O5 S | C[C@@]1([C.... |
48 | 3MKE | - | CZ6 | C16 H25 B N4 O6 S | B1(O[C@H](.... |
49 | 4FH2 | - | 0RN | C8 H11 N O5 S | CC1([C@@H].... |
50 | 3SOI | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
51 | 2Y91 | - | 98J | C5 H8 O4 | C(CO)C(=O).... |
52 | 1PZP | Ki = 480 uM | FTA | C16 H13 N7 | c1ccc(cc1).... |
53 | 1PZO | Ki = 460 uM | CBT | C15 H13 Cl2 N5 | c1cc(ccc1C.... |
54 | 1NY0 | - | NBF | C14 H16 B N O4 | B(CNC(=O)c.... |
55 | 1NXY | - | SM2 | C14 H14 B N O5 S | B([C@H](c1.... |
56 | 3P98 | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
57 | 1W7F | - | ICT | C6 H8 O7 | C([C@@H]([.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 1CE | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 30A | 0.9302 |
2 | 74Z | 0.9274 |
3 | WUL | 0.9267 |
4 | DZJ | 0.9247 |
5 | SDN | 0.9237 |
6 | K97 | 0.9230 |
7 | QNM | 0.9201 |
8 | 6BC | 0.9178 |
9 | 34L | 0.9123 |
10 | S0J | 0.9113 |
11 | OAQ | 0.9096 |
12 | PQD | 0.9086 |
13 | D87 | 0.9078 |
14 | OQR | 0.9074 |
15 | 0LA | 0.9073 |
16 | D5F | 0.9072 |
17 | GJW | 0.9067 |
18 | 0RB | 0.9067 |
19 | KU1 | 0.9038 |
20 | HY7 | 0.9034 |
21 | 6XC | 0.9025 |
22 | 5XM | 0.9023 |
23 | HA6 | 0.9023 |
24 | 5EZ | 0.9016 |
25 | M5A | 0.9012 |
26 | C09 | 0.9010 |
27 | F91 | 0.9005 |
28 | UN9 | 0.8995 |
29 | 0RY | 0.8993 |
30 | 667 | 0.8993 |
31 | PZB | 0.8993 |
32 | 3G3 | 0.8989 |
33 | 9X0 | 0.8989 |
34 | 14X | 0.8988 |
35 | X2L | 0.8986 |
36 | NWL | 0.8982 |
37 | 0SX | 0.8982 |
38 | NAR | 0.8979 |
39 | RKY | 0.8973 |
40 | HMO | 0.8970 |
41 | XG1 | 0.8969 |
42 | X8I | 0.8966 |
43 | 3RC | 0.8966 |
44 | GEN | 0.8964 |
45 | U03 | 0.8961 |
46 | CHV | 0.8960 |
47 | 9RK | 0.8958 |
48 | D80 | 0.8956 |
49 | GNR | 0.8953 |
50 | NZO | 0.8951 |
51 | OAL | 0.8950 |
52 | ZW2 | 0.8950 |
53 | Z25 | 0.8949 |
54 | K3T | 0.8945 |
55 | YZ9 | 0.8943 |
56 | SAQ | 0.8941 |
57 | 3K1 | 0.8938 |
58 | 0J2 | 0.8936 |
59 | ADL | 0.8933 |
60 | L07 | 0.8927 |
61 | 0HY | 0.8927 |
62 | TQ3 | 0.8926 |
63 | OA4 | 0.8924 |
64 | 9XZ | 0.8918 |
65 | JTF | 0.8916 |
66 | 4ZW | 0.8911 |
67 | EYM | 0.8911 |
68 | 47X | 0.8908 |
69 | 22T | 0.8906 |
70 | 658 | 0.8903 |
71 | PB2 | 0.8902 |
72 | 2LW | 0.8901 |
73 | 5TQ | 0.8898 |
74 | SCE | 0.8897 |
75 | 4HG | 0.8896 |
76 | 4UM | 0.8892 |
77 | MN QAY | 0.8883 |
78 | Q9P | 0.8881 |
79 | 00G | 0.8868 |
80 | 789 | 0.8867 |
81 | 4JV | 0.8864 |
82 | QID | 0.8864 |
83 | C0V | 0.8862 |
84 | 39Z | 0.8859 |
85 | CX4 | 0.8855 |
86 | BP5 | 0.8855 |
87 | 9ME | 0.8854 |
88 | AQN | 0.8853 |
89 | BXS | 0.8848 |
90 | JMM | 0.8843 |
91 | 9MK | 0.8841 |
92 | S45 | 0.8841 |
93 | IXG | 0.8840 |
94 | TEF | 0.8836 |
95 | HMX | 0.8834 |
96 | 6JO | 0.8834 |
97 | SNJ | 0.8833 |
98 | E6Q | 0.8826 |
99 | SU9 | 0.8825 |
100 | L6Y | 0.8820 |
101 | 23M | 0.8819 |
102 | LNN | 0.8817 |
103 | 018 | 0.8817 |
104 | 8RK | 0.8814 |
105 | 2L2 | 0.8813 |
106 | CHJ | 0.8812 |
107 | LI7 | 0.8812 |
108 | M3F | 0.8810 |
109 | 121 | 0.8803 |
110 | 801 | 0.8803 |
111 | 020 | 0.8801 |
112 | BL7 | 0.8799 |
113 | M1D | 0.8798 |
114 | WG8 | 0.8791 |
115 | MQS | 0.8791 |
116 | G16 | 0.8787 |
117 | NPX | 0.8787 |
118 | JHY | 0.8786 |
119 | FTK | 0.8784 |
120 | 6DH | 0.8784 |
121 | PTR | 0.8780 |
122 | 3AK | 0.8779 |
123 | B7U | 0.8778 |
124 | FUN | 0.8775 |
125 | BXZ | 0.8772 |
126 | LQG | 0.8772 |
127 | 3N5 | 0.8772 |
128 | H50 | 0.8771 |
129 | 7ZO | 0.8769 |
130 | Z17 | 0.8767 |
131 | P34 | 0.8766 |
132 | DX6 | 0.8766 |
133 | 2L1 | 0.8759 |
134 | 5ER | 0.8759 |
135 | SO7 | 0.8754 |
136 | 5XK | 0.8752 |
137 | IGP | 0.8751 |
138 | TMP | 0.8750 |
139 | 3QI | 0.8748 |
140 | 7KE | 0.8748 |
141 | UMP | 0.8747 |
142 | M62 | 0.8746 |
143 | 1HR | 0.8740 |
144 | KMP | 0.8740 |
145 | 6XR | 0.8740 |
146 | 4YE | 0.8733 |
147 | 68C | 0.8733 |
148 | CT0 | 0.8731 |
149 | BMZ | 0.8731 |
150 | CR4 | 0.8731 |
151 | 122 | 0.8731 |
152 | 5V5 | 0.8730 |
153 | D9Q | 0.8729 |
154 | 9KZ | 0.8729 |
155 | 15I | 0.8729 |
156 | 120 | 0.8729 |
157 | TQ4 | 0.8729 |
158 | 52F | 0.8728 |
159 | UI2 | 0.8726 |
160 | 5SJ | 0.8725 |
161 | GBJ | 0.8724 |
162 | 7CP | 0.8723 |
163 | LC1 | 0.8721 |
164 | NPS | 0.8720 |
165 | 16G | 0.8717 |
166 | 4VC | 0.8710 |
167 | E98 | 0.8710 |
168 | DCM | 0.8709 |
169 | NGS | 0.8708 |
170 | EYA | 0.8707 |
171 | BHF | 0.8706 |
172 | 6JM | 0.8701 |
173 | UMC | 0.8700 |
174 | EEK | 0.8700 |
175 | E92 | 0.8700 |
176 | 5PK | 0.8699 |
177 | FX5 | 0.8696 |
178 | C5P | 0.8695 |
179 | BIT | 0.8695 |
180 | 5V6 | 0.8694 |
181 | U5P | 0.8694 |
182 | MUX | 0.8694 |
183 | 1Q4 | 0.8693 |
184 | 0NJ | 0.8693 |
185 | FYE | 0.8693 |
186 | PMM | 0.8689 |
187 | H35 | 0.8688 |
188 | NNF | 0.8688 |
189 | 7M2 | 0.8682 |
190 | SIJ | 0.8682 |
191 | 4RV | 0.8681 |
192 | 0RU | 0.8680 |
193 | NIQ | 0.8680 |
194 | 27M | 0.8679 |
195 | 5KN | 0.8678 |
196 | XZ1 | 0.8677 |
197 | 9JH | 0.8676 |
198 | D4X | 0.8671 |
199 | EES | 0.8670 |
200 | 4CN | 0.8669 |
201 | SNB | 0.8668 |
202 | 29F | 0.8667 |
203 | 68Y | 0.8658 |
204 | WDW | 0.8656 |
205 | 0OK | 0.8655 |
206 | 1AJ | 0.8654 |
207 | YE7 | 0.8654 |
208 | LU2 | 0.8653 |
209 | Q5M | 0.8652 |
210 | BC3 | 0.8651 |
211 | 8Y7 | 0.8649 |
212 | EST | 0.8647 |
213 | PIC | 0.8645 |
214 | BG6 MGF | 0.8645 |
215 | EAA | 0.8640 |
216 | YM6 | 0.8638 |
217 | G6P MGF | 0.8637 |
218 | 1V8 | 0.8633 |
219 | T1N | 0.8629 |
220 | CUE | 0.8629 |
221 | X0T | 0.8628 |
222 | V50 | 0.8626 |
223 | AZN | 0.8619 |
224 | 5WS | 0.8618 |
225 | DH2 | 0.8618 |
226 | 06R | 0.8617 |
227 | 77X | 0.8617 |
228 | 69A | 0.8616 |
229 | TES | 0.8615 |
230 | RYJ | 0.8614 |
231 | EMU | 0.8614 |
232 | MGF G6P | 0.8613 |
233 | 0MB | 0.8612 |
234 | GN5 | 0.8612 |
235 | SJK | 0.8612 |
236 | UFP | 0.8608 |
237 | U | 0.8608 |
238 | EYY | 0.8607 |
239 | VKE | 0.8605 |
240 | 0J5 | 0.8605 |
241 | XAV | 0.8599 |
242 | 3WL | 0.8598 |
243 | ZTW | 0.8596 |
244 | MQ1 | 0.8590 |
245 | QUE | 0.8586 |
246 | PM7 | 0.8584 |
247 | DU | 0.8583 |
248 | 5R9 | 0.8580 |
249 | 7CS | 0.8580 |
250 | BFS | 0.8577 |
251 | 40N | 0.8576 |
252 | CMP | 0.8575 |
253 | PNX | 0.8575 |
254 | 7JB | 0.8575 |
255 | 21X | 0.8574 |
256 | 651 | 0.8571 |
257 | 5TT | 0.8571 |
258 | EQU | 0.8562 |
259 | O53 | 0.8561 |
260 | BZM | 0.8561 |
261 | AQ1 | 0.8559 |
262 | 7FU | 0.8551 |
263 | A26 | 0.8543 |
264 | AX1 | 0.8540 |
265 | 135 | 0.8539 |
266 | 5XL | 0.8528 |
267 | 6ZE | 0.8528 |
268 | DHT | 0.8522 |
269 | TKT | 0.8514 |
This union binding pocket(no: 1) in the query (biounit: 6bu3.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6bu3.bio2) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 6bu3.bio1) has 6 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 6bu3.bio1) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |