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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 | 6XJ8 | Kd = 220 uM | 8YF | C12 H19 N3 O5 S | [H]/N=C/NC.... |
2 | 6MEY | Ki = 479 uM | O5E | C15 H14 N6 O | c1ccc(cc1).... |
3 | 6D15 | Ki = 32.9 uM | TWB | C12 H13 O5 P | Cc1cc2c(cc.... |
4 | 6D18 | Ki = 1.4 uM | GTV | C12 H13 O5 P | Cc1cc(c2c(.... |
5 | 6D17 | Ki = 15.3 uM | VKE | C11 H9 O7 P | c1c2c(cc3c.... |
6 | 6XD7 | - | ZZ7 | C16 H21 N3 O5 S | CC1([C@@H].... |
7 | 6V1J | - | QNA | C10 H9 B F O5 | [B-]1([C@@.... |
8 | 6M7I | Ki = 386 uM | J84 | C10 H7 Cl2 N7 | c1cc(c(cc1.... |
9 | 5UJ3 | - | CE4 | C14 H15 N5 O6 S2 | CO/N=C(/c1.... |
10 | 6D16 | Ki = 8.4 uM | FUJ | C11 H11 O6 P | COc1ccc2c(.... |
11 | 6D19 | Ki = 0.246 uM | YKG | C11 H10 Br O5 P | Cc1cc2c(c(.... |
12 | 6MLL | Ki = 239 uM | N1G | C17 H13 N7 O | c1ccc(cc1).... |
13 | 5UJ4 | - | SFR | C12 H17 N O6 S | C[C@H]([C@.... |
14 | 6MNP | - | 1CE | C12 H12 N6 O S | C1CCc2c(c3.... |
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 | J84 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | KW7 | 0.9560 |
2 | F4U | 0.9431 |
3 | EF2 | 0.9426 |
4 | 6EL | 0.9377 |
5 | 90M | 0.9301 |
6 | D25 | 0.9265 |
7 | 6WR | 0.9256 |
8 | 47X | 0.9244 |
9 | 5DE | 0.9232 |
10 | 6DE | 0.9215 |
11 | 9FG | 0.9212 |
12 | 4DE | 0.9211 |
13 | 5C1 | 0.9203 |
14 | 0OK | 0.9202 |
15 | EES | 0.9178 |
16 | YE6 | 0.9175 |
17 | 205 | 0.9174 |
18 | 121 | 0.9171 |
19 | 801 | 0.9171 |
20 | 789 | 0.9168 |
21 | A9B | 0.9165 |
22 | 7EH | 0.9164 |
23 | H75 | 0.9163 |
24 | NVS | 0.9160 |
25 | JOB | 0.9159 |
26 | AJ6 | 0.9151 |
27 | LZJ | 0.9150 |
28 | HMO | 0.9142 |
29 | FCW | 0.9138 |
30 | 1HP | 0.9120 |
31 | TGW | 0.9116 |
32 | Y70 | 0.9113 |
33 | LVY | 0.9113 |
34 | 9JT | 0.9112 |
35 | 22M | 0.9111 |
36 | 3DE | 0.9110 |
37 | CR4 | 0.9105 |
38 | 122 | 0.9105 |
39 | BMZ | 0.9105 |
40 | GEN | 0.9102 |
41 | 0UL | 0.9102 |
42 | SJR | 0.9102 |
43 | 4FC | 0.9102 |
44 | SNV | 0.9098 |
45 | D26 | 0.9090 |
46 | Q0K | 0.9083 |
47 | 124 | 0.9077 |
48 | 40N | 0.9075 |
49 | Q8D | 0.9069 |
50 | 521 | 0.9068 |
51 | MI2 | 0.9063 |
52 | 7ZO | 0.9063 |
53 | Q8G | 0.9061 |
54 | RGK | 0.9060 |
55 | 613 | 0.9059 |
56 | 9FH | 0.9057 |
57 | 7EL | 0.9056 |
58 | 1OT | 0.9054 |
59 | 5WK | 0.9053 |
60 | TEF | 0.9051 |
61 | L2K | 0.9050 |
62 | 39R | 0.9049 |
63 | IQW | 0.9049 |
64 | LR2 | 0.9045 |
65 | 4NR | 0.9044 |
66 | WCU | 0.9044 |
67 | GJG | 0.9043 |
68 | ZTW | 0.9040 |
69 | 397 | 0.9036 |
70 | D64 | 0.9035 |
71 | 26C | 0.9028 |
72 | 0DF | 0.9028 |
73 | BXZ | 0.9018 |
74 | AJ4 | 0.9017 |
75 | 5ZM | 0.9006 |
76 | JO5 | 0.9000 |
77 | L02 | 0.9000 |
78 | 120 | 0.8999 |
79 | E6Q | 0.8997 |
80 | 90G | 0.8996 |
81 | RSV | 0.8993 |
82 | RF2 | 0.8992 |
83 | 6WL | 0.8990 |
84 | 1R5 | 0.8988 |
85 | G2V | 0.8988 |
86 | 2OX | 0.8988 |
87 | H50 | 0.8987 |
88 | 6P3 | 0.8981 |
89 | 08C | 0.8976 |
90 | EI1 | 0.8971 |
91 | 7FZ | 0.8966 |
92 | 8D6 | 0.8964 |
93 | PQM | 0.8960 |
94 | PFT | 0.8959 |
95 | 5S9 | 0.8955 |
96 | 7GY | 0.8954 |
97 | 5VU | 0.8950 |
98 | 1A5 | 0.8945 |
99 | CBE | 0.8943 |
100 | 2P3 | 0.8942 |
101 | A4N | 0.8935 |
102 | Q11 | 0.8931 |
103 | PQS | 0.8931 |
104 | OA4 | 0.8930 |
105 | TFX | 0.8930 |
106 | HDI | 0.8927 |
107 | A05 | 0.8921 |
108 | BSU | 0.8918 |
109 | 15Q | 0.8917 |
110 | BC5 | 0.8916 |
111 | DFL | 0.8916 |
112 | OSY | 0.8914 |
113 | SNJ | 0.8913 |
114 | 72E | 0.8910 |
115 | 38B | 0.8903 |
116 | JON | 0.8903 |
117 | 6DQ | 0.8900 |
118 | 4EU | 0.8898 |
119 | 68C | 0.8893 |
120 | 5OR | 0.8891 |
121 | CU8 | 0.8887 |
122 | J27 | 0.8886 |
123 | QME | 0.8885 |
124 | Y27 | 0.8885 |
125 | C3P | 0.8882 |
126 | ESJ | 0.8879 |
127 | S45 | 0.8877 |
128 | A4T | 0.8872 |
129 | BFL | 0.8871 |
130 | ZAR | 0.8870 |
131 | 1Q1 | 0.8870 |
132 | RKN | 0.8869 |
133 | L1T | 0.8869 |
134 | KP2 | 0.8869 |
135 | U3P | 0.8862 |
136 | 2JX | 0.8857 |
137 | MKN | 0.8856 |
138 | AJ8 | 0.8855 |
139 | BGK | 0.8853 |
140 | KLE | 0.8852 |
141 | TC8 | 0.8852 |
142 | 1FL | 0.8851 |
143 | G14 | 0.8847 |
144 | A4Q | 0.8847 |
145 | 3CA | 0.8845 |
146 | KVN | 0.8843 |
147 | LOT | 0.8842 |
148 | P7V | 0.8838 |
149 | 3QI | 0.8838 |
150 | PZ8 | 0.8836 |
151 | VIB | 0.8833 |
152 | AUT | 0.8824 |
153 | EV2 | 0.8821 |
154 | 1GV | 0.8816 |
155 | A18 | 0.8815 |
156 | MQR | 0.8813 |
157 | 0X2 | 0.8811 |
158 | TJM | 0.8806 |
159 | KUQ | 0.8806 |
160 | 361 | 0.8804 |
161 | FCD | 0.8802 |
162 | KMP | 0.8797 |
163 | 72D | 0.8794 |
164 | 1Q2 | 0.8788 |
165 | 68B | 0.8786 |
166 | 7KE | 0.8785 |
167 | TCL | 0.8784 |
168 | BXS | 0.8783 |
169 | XYP XYP | 0.8780 |
170 | 0ON | 0.8779 |
171 | 1SF | 0.8777 |
172 | OSP | 0.8775 |
173 | 7G0 | 0.8774 |
174 | T11 | 0.8773 |
175 | DES | 0.8772 |
176 | CT0 | 0.8771 |
177 | 2GE | 0.8770 |
178 | MQS | 0.8769 |
179 | 6H2 | 0.8764 |
180 | 54E | 0.8761 |
181 | LU2 | 0.8761 |
182 | XYS XYS | 0.8760 |
183 | 7L4 | 0.8758 |
184 | 73E | 0.8758 |
185 | IPJ | 0.8758 |
186 | LZK | 0.8756 |
187 | KVW | 0.8756 |
188 | GF7 | 0.8754 |
189 | DFV | 0.8754 |
190 | OJ7 | 0.8753 |
191 | PIQ | 0.8751 |
192 | AP6 | 0.8751 |
193 | 9KL | 0.8748 |
194 | EEY | 0.8744 |
195 | UN3 | 0.8743 |
196 | NPS | 0.8739 |
197 | 7N8 | 0.8736 |
198 | RFZ | 0.8736 |
199 | 3K1 | 0.8735 |
200 | FMQ | 0.8734 |
201 | 5F4 | 0.8732 |
202 | 2L1 | 0.8731 |
203 | 4UM | 0.8730 |
204 | IKY | 0.8728 |
205 | A7K | 0.8727 |
206 | KVQ | 0.8724 |
207 | NYJ | 0.8722 |
208 | FYR | 0.8721 |
209 | 6QT | 0.8718 |
210 | PV1 | 0.8717 |
211 | LZ4 | 0.8716 |
212 | M2E | 0.8711 |
213 | FT6 | 0.8710 |
214 | AUE | 0.8708 |
215 | 6MY | 0.8702 |
216 | ADN | 0.8701 |
217 | 83D | 0.8700 |
218 | 5H6 | 0.8698 |
219 | 5ET | 0.8695 |
220 | S0J | 0.8693 |
221 | 0K7 | 0.8693 |
222 | DCN | 0.8693 |
223 | MTA | 0.8690 |
224 | JSX | 0.8689 |
225 | U4J | 0.8688 |
226 | 51Y | 0.8686 |
227 | FLP | 0.8675 |
228 | DBE | 0.8674 |
229 | KXN | 0.8673 |
230 | A9K | 0.8672 |
231 | 5B2 | 0.8666 |
232 | J1K | 0.8665 |
233 | 5CX | 0.8662 |
234 | C5P | 0.8659 |
235 | 1GM | 0.8657 |
236 | AU8 | 0.8655 |
237 | EAT | 0.8651 |
238 | 16Z | 0.8651 |
239 | C93 | 0.8650 |
240 | AGI | 0.8649 |
241 | 72H | 0.8648 |
242 | TLT | 0.8646 |
243 | LZ5 | 0.8645 |
244 | XYP XDN | 0.8642 |
245 | XIF XYP | 0.8642 |
246 | W23 | 0.8640 |
247 | NAR | 0.8637 |
248 | 135 | 0.8635 |
249 | UA3 | 0.8635 |
250 | QUE | 0.8635 |
251 | EST | 0.8633 |
252 | LWS | 0.8632 |
253 | M16 | 0.8631 |
254 | CC5 | 0.8630 |
255 | J3B | 0.8628 |
256 | XDN XYP | 0.8618 |
257 | WDW | 0.8617 |
258 | K0G | 0.8612 |
259 | TYP | 0.8611 |
260 | ERZ | 0.8607 |
261 | A4B | 0.8607 |
262 | XYP XIF | 0.8604 |
263 | 4AJ | 0.8602 |
264 | AJ1 | 0.8601 |
265 | B1J | 0.8601 |
266 | 3WL | 0.8601 |
267 | AVX | 0.8600 |
268 | GJB | 0.8600 |
269 | TID | 0.8598 |
270 | RVE | 0.8596 |
271 | 1Q4 | 0.8594 |
272 | 5TU | 0.8593 |
273 | PNW | 0.8589 |
274 | 92O | 0.8589 |
275 | U55 | 0.8588 |
276 | 5EU | 0.8587 |
277 | 6WU | 0.8582 |
278 | 4MP | 0.8582 |
279 | YZ9 | 0.8580 |
280 | XDL XYP | 0.8578 |
281 | FM1 | 0.8569 |
282 | GP6 | 0.8569 |
283 | 9W7 | 0.8567 |
284 | TVZ | 0.8562 |
285 | BX4 | 0.8562 |
286 | XIL | 0.8561 |
287 | DZ1 | 0.8560 |
288 | TFQ | 0.8558 |
289 | 5AD | 0.8556 |
290 | 20N | 0.8554 |
291 | NZ4 | 0.8544 |
292 | 3JC | 0.8543 |
293 | FHI | 0.8542 |
294 | H4B | 0.8541 |
295 | JMM | 0.8541 |
296 | 4L2 | 0.8539 |
297 | Q4G | 0.8535 |
298 | 1EB | 0.8531 |
299 | LWA | 0.8516 |
300 | QTD | 0.8510 |
301 | IMH | 0.8508 |
This union binding pocket(no: 1) in the query (biounit: 6d19.bio1) has 9 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6d19.bio1) has 33 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 6d19.bio1) has 33 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |