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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 7 families. | |||||
1 | 1AJ0 | - | SAN | C6 H8 N2 O2 S | c1cc(ccc1N.... |
2 | 5U10 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
3 | 5U0W | - | 9MG | C6 H7 N5 O | Cn1cnc2c1n.... |
4 | 5U0V | - | 7VJ | C5 H7 N5 O2 | CNC1=C(C(=.... |
5 | 5U14 | - | 7PV | C13 H14 N6 O3 S2 | c1cc(ccc1C.... |
6 | 5U0Z | - | 7PM | C13 H11 N5 O3 S | c1ccc(cc1).... |
7 | 5V7A | - | 8Y7 | C8 H9 N5 O3 S | Cn1c2c(nc1.... |
8 | 5U0Y | - | 7PJ | C7 H7 N5 O3 S | C(C(=O)O)S.... |
9 | 5V79 | - | 8Y4 | C14 H14 N6 O2 S | Cn1c2c(nc1.... |
10 | 5U13 | - | YH5 | C14 H13 N5 O3 S | COc1ccc(cc.... |
11 | 5U11 | - | 7PS | C8 H10 N6 O2 S | CNC(=O)CSc.... |
12 | 5U12 | - | 5RU | C12 H10 F N5 O S | c1ccc(c(c1.... |
13 | 1AJ2 | - | 2PH | C7 H11 N5 O8 P2 | C1C(=NC2=C.... |
14 | 3TYZ | - | PAB | C7 H7 N O2 | c1cc(ccc1C.... |
15 | 3TZF | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
16 | 5JQ9 | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 1AJ0 | - | SAN | C6 H8 N2 O2 S | c1cc(ccc1N.... |
2 | 5U10 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
3 | 5U0W | - | 9MG | C6 H7 N5 O | Cn1cnc2c1n.... |
4 | 5U0V | - | 7VJ | C5 H7 N5 O2 | CNC1=C(C(=.... |
5 | 5U14 | - | 7PV | C13 H14 N6 O3 S2 | c1cc(ccc1C.... |
6 | 5U0Z | - | 7PM | C13 H11 N5 O3 S | c1ccc(cc1).... |
7 | 5V7A | - | 8Y7 | C8 H9 N5 O3 S | Cn1c2c(nc1.... |
8 | 5U0Y | - | 7PJ | C7 H7 N5 O3 S | C(C(=O)O)S.... |
9 | 5V79 | - | 8Y4 | C14 H14 N6 O2 S | Cn1c2c(nc1.... |
10 | 5U13 | - | YH5 | C14 H13 N5 O3 S | COc1ccc(cc.... |
11 | 5U11 | - | 7PS | C8 H10 N6 O2 S | CNC(=O)CSc.... |
12 | 5U12 | - | 5RU | C12 H10 F N5 O S | c1ccc(c(c1.... |
13 | 1AJ2 | - | 2PH | C7 H11 N5 O8 P2 | C1C(=NC2=C.... |
14 | 4D8Z | Kd = 0.51 uM | 0J2 | C10 H11 N5 O4 | C[C@H](CC(.... |
15 | 4DB7 | Kd = 0.273 uM | Z25 | C9 H9 N5 O4 | C(CC(=O)O).... |
16 | 4D8A | - | 0HY | C11 H13 N5 O4 | C[C@H](CC(.... |
17 | 4DAF | Kd = 0.076 uM | 0J4 | C9 H9 N5 O4 | C[C@H](C1=.... |
18 | 3H22 | ic50 = 8 uM | B53 | C4 H5 N5 O2 | C1(=C(N=C(.... |
19 | 4NIL | - | 2O8 | C8 H6 F3 N O S | c1cc(ccc1C.... |
20 | 1TX2 | - | 680 | C5 H7 N5 O3 | CNC1=C(C(=.... |
21 | 1TWW | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
22 | 3TYE | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
23 | 3H2M | ic50 = 215 uM | B61 | C11 H17 N5 O2 | CC(C)(CC1=.... |
24 | 3H24 | - | B55 | C5 H5 N5 O S | c12c([nH]c.... |
25 | 3TYC | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
26 | 3H2F | ic50 = 86.7 uM | B60 | C7 H9 N5 O | CN1CC=NC2=.... |
27 | 1TX0 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
28 | 3H21 | ic50 = 19.8 uM | B52 | C10 H11 N5 O4 | C[C@H](C1=.... |
29 | 4D9P | ic50 = 145 uM | Z17 | C11 H13 N5 O4 | C[C@H](CC(.... |
30 | 3H26 | ic50 = 32.4 uM | B56 | C8 H9 N5 O3 | CN1CC(=NC2.... |
31 | 3TYD | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
32 | 4DAI | Kd = 110 nM | 0J5 | C8 H7 N5 O4 | C(C1=NNC2=.... |
33 | 4NHV | - | 2O6 | C8 H5 F3 N2 O | c1cc2c(cc1.... |
34 | 3H2N | ic50 = 212.6 uM | B62 | C7 H11 N5 O | C[C@@H]1CN.... |
35 | 4NL1 | - | Z13 | C16 H11 F6 N | c1cc(ccc1C.... |
36 | 3H23 | ic50 = 19.3 uM | B54 | C14 H15 N5 O5 | c1cc(ccc1C.... |
37 | 3H2A | ic50 = 108.9 uM | B57 | C4 H5 N5 O3 | C1(=C(N=C(.... |
38 | 4NIR | - | 6DH | C11 H11 F3 N2 O | c1cc2c(cc1.... |
39 | 1EYE | - | PMM | C7 H8 N5 O5 P | c1c(nc2c(n.... |
40 | 1AD4 | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
41 | 6CLV | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
42 | 2VEG | - | PMM | C7 H8 N5 O5 P | c1c(nc2c(n.... |
43 | 3TYZ | - | PAB | C7 H7 N O2 | c1cc(ccc1C.... |
44 | 3TZF | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
45 | 5JQ9 | - | 6MB | C18 H18 N8 O4 S | Cc1c(noc1N.... |
46 | 2Y5S | - | 78H | C14 H14 N6 O3 | c1cc(ccc1C.... |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | BIO | 0.9583 |
2 | HBI | 0.9549 |
3 | 7PS | 0.9529 |
4 | Z25 | 0.9509 |
5 | PMM | 0.9437 |
6 | 7AP | 0.9378 |
7 | B61 | 0.9360 |
8 | NEU | 0.9345 |
9 | 0J5 | 0.9336 |
10 | MPU | 0.9333 |
11 | 4AB | 0.9332 |
12 | H2B | 0.9331 |
13 | AC2 | 0.9261 |
14 | B52 | 0.9260 |
15 | H4B | 0.9255 |
16 | 0J4 | 0.9234 |
17 | CHQ | 0.9228 |
18 | ZSP | 0.9226 |
19 | DTE | 0.9207 |
20 | 3D3 | 0.9204 |
21 | AP6 | 0.9201 |
22 | CTE | 0.9198 |
23 | NEO | 0.9167 |
24 | 1Q4 | 0.9164 |
25 | 3N1 | 0.9140 |
26 | GO8 | 0.9134 |
27 | P1J | 0.9132 |
28 | N0Z | 0.9121 |
29 | NPS | 0.9110 |
30 | 52F | 0.9102 |
31 | NPX | 0.9097 |
32 | ZEA | 0.9092 |
33 | K74 | 0.9089 |
34 | OA4 | 0.9089 |
35 | CG | 0.9088 |
36 | PE2 | 0.9083 |
37 | 0J2 | 0.9078 |
38 | JY2 | 0.9075 |
39 | JYK | 0.9066 |
40 | ONZ | 0.9060 |
41 | JXT | 0.9044 |
42 | 7MX | 0.9044 |
43 | BDI | 0.9042 |
44 | B56 | 0.9039 |
45 | JYE | 0.9031 |
46 | DX2 | 0.9028 |
47 | JYT | 0.9027 |
48 | ZIP | 0.9027 |
49 | MS0 | 0.9021 |
50 | EYY | 0.9014 |
51 | 2K8 | 0.9013 |
52 | X0T | 0.9009 |
53 | PH2 | 0.9006 |
54 | M9K | 0.9002 |
55 | HHS | 0.9001 |
56 | JXK | 0.8999 |
57 | HA6 | 0.8998 |
58 | Q5M | 0.8997 |
59 | RSV | 0.8994 |
60 | JYW | 0.8993 |
61 | E6Q | 0.8993 |
62 | BC3 | 0.8990 |
63 | AMR | 0.8989 |
64 | N18 | 0.8988 |
65 | MFZ | 0.8987 |
66 | 3GX | 0.8985 |
67 | 0HY | 0.8984 |
68 | B5A | 0.8980 |
69 | HHR | 0.8978 |
70 | EV2 | 0.8977 |
71 | Z17 | 0.8960 |
72 | TRP | 0.8960 |
73 | R4E | 0.8959 |
74 | 92O | 0.8954 |
75 | 2L2 | 0.8951 |
76 | GJK | 0.8950 |
77 | 3SU | 0.8950 |
78 | UQ1 | 0.8940 |
79 | D64 | 0.8940 |
80 | Q0K | 0.8935 |
81 | KP2 | 0.8932 |
82 | X04 | 0.8923 |
83 | KLV | 0.8923 |
84 | 5XL | 0.8920 |
85 | 5V7 | 0.8919 |
86 | GA2 | 0.8918 |
87 | EYJ | 0.8915 |
88 | I2E | 0.8913 |
89 | BHS | 0.8912 |
90 | GZV | 0.8911 |
91 | T1N | 0.8908 |
92 | BG6 | 0.8908 |
93 | 5NN | 0.8906 |
94 | 5VU | 0.8906 |
95 | MD6 | 0.8904 |
96 | 2GQ | 0.8901 |
97 | AX5 | 0.8900 |
98 | 6HP | 0.8899 |
99 | 4BX | 0.8898 |
100 | G6P | 0.8893 |
101 | C9M | 0.8893 |
102 | 9BF | 0.8892 |
103 | NPL | 0.8889 |
104 | LZB | 0.8888 |
105 | GNR | 0.8886 |
106 | 5XK | 0.8886 |
107 | EMU | 0.8885 |
108 | H35 | 0.8885 |
109 | 22T | 0.8884 |
110 | FSU | 0.8884 |
111 | 6N4 | 0.8883 |
112 | 535 | 0.8883 |
113 | B2E | 0.8873 |
114 | UN9 | 0.8873 |
115 | 5WT | 0.8872 |
116 | MPP | 0.8871 |
117 | NAL | 0.8867 |
118 | IXG | 0.8867 |
119 | 5AD | 0.8866 |
120 | E9S | 0.8862 |
121 | KF5 | 0.8861 |
122 | 96U | 0.8855 |
123 | M1D | 0.8853 |
124 | RE4 | 0.8849 |
125 | JXQ | 0.8849 |
126 | SYE | 0.8848 |
127 | GJW | 0.8847 |
128 | CX4 | 0.8844 |
129 | 2QV | 0.8839 |
130 | EAE | 0.8838 |
131 | M78 | 0.8836 |
132 | NIY | 0.8835 |
133 | 8HG | 0.8827 |
134 | BB4 | 0.8825 |
135 | GI4 | 0.8822 |
136 | IOP | 0.8820 |
137 | PIQ | 0.8820 |
138 | GHQ | 0.8812 |
139 | 5WS | 0.8811 |
140 | G30 | 0.8809 |
141 | JXZ | 0.8806 |
142 | EUH | 0.8805 |
143 | PLP | 0.8803 |
144 | ZHA | 0.8803 |
145 | ALJ | 0.8802 |
146 | DE7 | 0.8796 |
147 | LP8 | 0.8796 |
148 | 3JN | 0.8794 |
149 | M3W | 0.8791 |
150 | BSA | 0.8790 |
151 | 9KZ | 0.8790 |
152 | EYM | 0.8788 |
153 | HWH | 0.8786 |
154 | 4R1 | 0.8785 |
155 | 64F | 0.8785 |
156 | DX6 | 0.8784 |
157 | 4NR | 0.8784 |
158 | SCE | 0.8779 |
159 | YZ9 | 0.8779 |
160 | E7R | 0.8775 |
161 | F5C | 0.8775 |
162 | 4AU | 0.8775 |
163 | DBS | 0.8774 |
164 | KMY | 0.8774 |
165 | RZH | 0.8773 |
166 | EYV | 0.8773 |
167 | D1G | 0.8773 |
168 | 0FK | 0.8771 |
169 | M3F | 0.8771 |
170 | TCR | 0.8771 |
171 | GTV | 0.8767 |
172 | 96Z | 0.8762 |
173 | AX4 | 0.8762 |
174 | DXK | 0.8762 |
175 | 1V4 | 0.8761 |
176 | OCZ | 0.8759 |
177 | 4VS | 0.8759 |
178 | AJ1 | 0.8759 |
179 | L07 | 0.8758 |
180 | 0QA | 0.8758 |
181 | 3XH | 0.8758 |
182 | 30A | 0.8756 |
183 | AUG | 0.8756 |
184 | 0DF | 0.8756 |
185 | M3Q | 0.8755 |
186 | L21 | 0.8753 |
187 | DTR | 0.8750 |
188 | 5ER | 0.8748 |
189 | 2QU | 0.8747 |
190 | FF2 | 0.8746 |
191 | WA2 | 0.8743 |
192 | APS | 0.8743 |
193 | 4B0 | 0.8739 |
194 | QNM | 0.8735 |
195 | JA3 | 0.8734 |
196 | W23 | 0.8733 |
197 | AUE | 0.8731 |
198 | 22L | 0.8730 |
199 | AEY | 0.8728 |
200 | NPA | 0.8727 |
201 | N1E | 0.8725 |
202 | CC5 | 0.8725 |
203 | AXX | 0.8725 |
204 | EGR | 0.8725 |
205 | FT6 | 0.8722 |
206 | 35K | 0.8721 |
207 | IQW | 0.8716 |
208 | JXW | 0.8715 |
209 | QMS | 0.8715 |
210 | GI2 | 0.8713 |
211 | D87 | 0.8712 |
212 | 5M2 | 0.8712 |
213 | B0K | 0.8711 |
214 | PMP | 0.8710 |
215 | RVE | 0.8710 |
216 | 1AJ | 0.8709 |
217 | ARP | 0.8709 |
218 | ASE | 0.8704 |
219 | YKG | 0.8701 |
220 | 2L1 | 0.8695 |
221 | 78P | 0.8687 |
222 | 28S | 0.8686 |
223 | ITW | 0.8683 |
224 | KU1 | 0.8681 |
225 | MUX | 0.8680 |
226 | BZM | 0.8680 |
227 | ADL | 0.8676 |
228 | ZEZ | 0.8673 |
229 | 3TV | 0.8672 |
230 | 69K | 0.8671 |
231 | GNG | 0.8671 |
232 | 6XC | 0.8670 |
233 | YE7 | 0.8668 |
234 | 1QV | 0.8668 |
235 | 8EQ | 0.8668 |
236 | C09 | 0.8665 |
237 | F91 | 0.8659 |
238 | ML1 | 0.8658 |
239 | N7I | 0.8656 |
240 | MW5 | 0.8654 |
241 | PXP | 0.8654 |
242 | EYA | 0.8654 |
243 | 3VX | 0.8652 |
244 | LTN | 0.8651 |
245 | 1CE | 0.8649 |
246 | 6Q3 | 0.8647 |
247 | 657 | 0.8641 |
248 | 8RK | 0.8641 |
249 | LIG | 0.8640 |
250 | MDR | 0.8639 |
251 | N91 | 0.8638 |
252 | 3IB | 0.8637 |
253 | 0LA | 0.8634 |
254 | 4HG | 0.8634 |
255 | D2G | 0.8633 |
256 | 5WU | 0.8633 |
257 | 1XF | 0.8631 |
258 | GOE | 0.8631 |
259 | 1V3 | 0.8630 |
260 | 5WN | 0.8628 |
261 | QUB | 0.8626 |
262 | JHY | 0.8625 |
263 | GXG | 0.8625 |
264 | 64E | 0.8623 |
265 | EV3 | 0.8618 |
266 | E9L | 0.8618 |
267 | RKY | 0.8616 |
268 | ESJ | 0.8615 |
269 | QIF | 0.8613 |
270 | 1QP | 0.8612 |
271 | WV7 | 0.8607 |
272 | JWS | 0.8605 |
273 | H4E | 0.8603 |
274 | 4I8 | 0.8602 |
275 | YE6 | 0.8599 |
276 | 4Z9 | 0.8599 |
277 | 7L4 | 0.8599 |
278 | CPW | 0.8599 |
279 | 27K | 0.8595 |
280 | EY7 | 0.8591 |
281 | D80 | 0.8588 |
282 | ALE | 0.8586 |
283 | M6P | 0.8585 |
284 | B4L | 0.8575 |
285 | LVY | 0.8574 |
286 | TXW | 0.8573 |
287 | NQH | 0.8573 |
288 | MN QAY | 0.8572 |
289 | IM5 | 0.8569 |
290 | 8YH | 0.8568 |
291 | OAQ | 0.8567 |
292 | 4KR | 0.8564 |
293 | JO5 | 0.8557 |
294 | 0FR | 0.8553 |
295 | KOM | 0.8553 |
296 | DIH | 0.8553 |
297 | 5EZ | 0.8546 |
298 | 9JH | 0.8542 |
299 | MUR | 0.8534 |
300 | 3IL | 0.8526 |
301 | 5C1 | 0.8523 |
This union binding pocket(no: 1) in the query (biounit: 1aj0.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JWS | PT1 | 46.8085 |
2 | 6JWS | PT1 | 46.8085 |
This union binding pocket(no: 2) in the query (biounit: 1aj0.bio1) has 28 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JWS | PT1 | 46.8085 |
2 | 6JWS | PT1 | 46.8085 |