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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 | 4D8Z | Kd = 0.51 uM | 0J2 | C10 H11 N5 O4 | C[C@H](CC(.... |
2 | 4DB7 | Kd = 0.273 uM | Z25 | C9 H9 N5 O4 | C(CC(=O)O).... |
3 | 4D8A | - | 0HY | C11 H13 N5 O4 | C[C@H](CC(.... |
4 | 4DAF | Kd = 0.076 uM | 0J4 | C9 H9 N5 O4 | C[C@H](C1=.... |
5 | 3H22 | ic50 = 8 uM | B53 | C4 H5 N5 O2 | C1(=C(N=C(.... |
6 | 4NIL | - | 2O8 | C8 H6 F3 N O S | c1cc(ccc1C.... |
7 | 1TX2 | - | 680 | C5 H7 N5 O3 | CNC1=C(C(=.... |
8 | 1TWW | - | HH2 | C7 H9 N5 O8 P2 | c1c(nc2c(n.... |
9 | 3TYE | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
10 | 3H2M | ic50 = 215 uM | B61 | C11 H17 N5 O2 | CC(C)(CC1=.... |
11 | 3H24 | - | B55 | C5 H5 N5 O S | c12c([nH]c.... |
12 | 3TYC | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
13 | 3H2F | ic50 = 86.7 uM | B60 | C7 H9 N5 O | CN1CC=NC2=.... |
14 | 1TX0 | - | PT1 | C14 H12 N6 O3 | c1cc(ccc1C.... |
15 | 3H21 | ic50 = 19.8 uM | B52 | C10 H11 N5 O4 | C[C@H](C1=.... |
16 | 4D9P | ic50 = 145 uM | Z17 | C11 H13 N5 O4 | C[C@H](CC(.... |
17 | 3H26 | ic50 = 32.4 uM | B56 | C8 H9 N5 O3 | CN1CC(=NC2.... |
18 | 3TYD | - | XHP | C7 H7 N5 O | C=C1CN=C2C.... |
19 | 4DAI | Kd = 110 nM | 0J5 | C8 H7 N5 O4 | C(C1=NNC2=.... |
20 | 4NHV | - | 2O6 | C8 H5 F3 N2 O | c1cc2c(cc1.... |
21 | 3H2N | ic50 = 212.6 uM | B62 | C7 H11 N5 O | C[C@@H]1CN.... |
22 | 4NL1 | - | Z13 | C16 H11 F6 N | c1cc(ccc1C.... |
23 | 3H23 | ic50 = 19.3 uM | B54 | C14 H15 N5 O5 | c1cc(ccc1C.... |
24 | 3H2A | ic50 = 108.9 uM | B57 | C4 H5 N5 O3 | C1(=C(N=C(.... |
25 | 4NIR | - | 6DH | C11 H11 F3 N2 O | c1cc2c(cc1.... |
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 | HBI | 0.9468 |
2 | NEO | 0.9390 |
3 | 0J5 | 0.9387 |
4 | H4B | 0.9380 |
5 | BIO | 0.9371 |
6 | 8Y7 | 0.9360 |
7 | B52 | 0.9359 |
8 | MPU | 0.9317 |
9 | KP2 | 0.9298 |
10 | 96R | 0.9297 |
11 | Z25 | 0.9294 |
12 | 0J4 | 0.9276 |
13 | 7AP | 0.9272 |
14 | NEU | 0.9238 |
15 | 4AB | 0.9232 |
16 | AC2 | 0.9230 |
17 | 5NN | 0.9226 |
18 | R4E | 0.9221 |
19 | H2B | 0.9218 |
20 | 5V7 | 0.9216 |
21 | 96U | 0.9210 |
22 | SYE | 0.9208 |
23 | M3F | 0.9201 |
24 | 5WS | 0.9185 |
25 | Q0K | 0.9184 |
26 | EUH | 0.9176 |
27 | 4KL | 0.9167 |
28 | BHS | 0.9161 |
29 | 2GQ | 0.9158 |
30 | 5WN | 0.9146 |
31 | 1V4 | 0.9138 |
32 | PMM | 0.9138 |
33 | ZSP | 0.9137 |
34 | LP8 | 0.9133 |
35 | 2K8 | 0.9129 |
36 | G6P | 0.9116 |
37 | 4NR | 0.9112 |
38 | 3GX | 0.9106 |
39 | CHQ | 0.9100 |
40 | 7PJ | 0.9094 |
41 | NYJ | 0.9085 |
42 | DX2 | 0.9076 |
43 | 5OF | 0.9075 |
44 | CX4 | 0.9073 |
45 | M3W | 0.9056 |
46 | NPS | 0.9051 |
47 | 1QV | 0.9049 |
48 | PH2 | 0.9047 |
49 | HHS | 0.9039 |
50 | X04 | 0.9035 |
51 | 657 | 0.9034 |
52 | ARP | 0.9025 |
53 | 1Q4 | 0.9025 |
54 | 5AD | 0.9023 |
55 | IQW | 0.9016 |
56 | PE2 | 0.9015 |
57 | Z17 | 0.9015 |
58 | 1V3 | 0.9013 |
59 | 5WT | 0.9007 |
60 | NPX | 0.9002 |
61 | PMP | 0.9000 |
62 | OA4 | 0.9000 |
63 | AMR | 0.8999 |
64 | 22T | 0.8999 |
65 | HHR | 0.8993 |
66 | PLP | 0.8990 |
67 | 0J2 | 0.8978 |
68 | UQ1 | 0.8977 |
69 | F5C | 0.8973 |
70 | BA5 | 0.8966 |
71 | ONZ | 0.8962 |
72 | WV7 | 0.8958 |
73 | F40 | 0.8957 |
74 | VT3 | 0.8956 |
75 | X0T | 0.8953 |
76 | M78 | 0.8953 |
77 | AP6 | 0.8952 |
78 | 4R1 | 0.8949 |
79 | HA6 | 0.8943 |
80 | 8DA | 0.8940 |
81 | 96Z | 0.8937 |
82 | MUX | 0.8937 |
83 | IQZ | 0.8932 |
84 | CDJ | 0.8928 |
85 | NPL | 0.8926 |
86 | LFN | 0.8922 |
87 | 3N1 | 0.8920 |
88 | BG6 | 0.8919 |
89 | 6HP | 0.8914 |
90 | QMS | 0.8913 |
91 | D80 | 0.8911 |
92 | APQ | 0.8906 |
93 | XG1 | 0.8906 |
94 | W8L | 0.8901 |
95 | NLA | 0.8900 |
96 | LZB | 0.8899 |
97 | GEN | 0.8898 |
98 | L07 | 0.8896 |
99 | EYM | 0.8895 |
100 | PIQ | 0.8893 |
101 | GI4 | 0.8893 |
102 | JXK | 0.8892 |
103 | CG | 0.8891 |
104 | KY3 | 0.8891 |
105 | AJ1 | 0.8888 |
106 | CTE | 0.8888 |
107 | AUG | 0.8885 |
108 | GA2 | 0.8881 |
109 | EYA | 0.8881 |
110 | EXL | 0.8875 |
111 | 3WJ | 0.8869 |
112 | QIF | 0.8868 |
113 | 7PS | 0.8866 |
114 | 3AK | 0.8863 |
115 | H2W | 0.8859 |
116 | JY2 | 0.8858 |
117 | B2E | 0.8858 |
118 | RSV | 0.8856 |
119 | RVE | 0.8855 |
120 | KF5 | 0.8852 |
121 | DXK | 0.8851 |
122 | CC5 | 0.8849 |
123 | P4L | 0.8848 |
124 | 6DQ | 0.8847 |
125 | LUM | 0.8845 |
126 | P0P | 0.8845 |
127 | BJ4 | 0.8844 |
128 | 3SU | 0.8839 |
129 | FT6 | 0.8839 |
130 | TRP | 0.8838 |
131 | 2QU | 0.8838 |
132 | DE7 | 0.8838 |
133 | CP6 | 0.8837 |
134 | Q5M | 0.8836 |
135 | LWS | 0.8835 |
136 | 92O | 0.8834 |
137 | CX6 | 0.8833 |
138 | HJB | 0.8832 |
139 | 52F | 0.8831 |
140 | D87 | 0.8829 |
141 | JYT | 0.8829 |
142 | 0OK | 0.8828 |
143 | E9L | 0.8825 |
144 | T1N | 0.8820 |
145 | A73 | 0.8819 |
146 | G1P | 0.8818 |
147 | WLH | 0.8817 |
148 | 5XL | 0.8816 |
149 | EV2 | 0.8816 |
150 | TQ3 | 0.8815 |
151 | VUP | 0.8808 |
152 | KLV | 0.8808 |
153 | T6Z | 0.8808 |
154 | AUE | 0.8808 |
155 | 3WL | 0.8808 |
156 | 9KZ | 0.8804 |
157 | 2QV | 0.8804 |
158 | NQH | 0.8804 |
159 | 7L4 | 0.8803 |
160 | 9F8 | 0.8799 |
161 | DTR | 0.8798 |
162 | YKG | 0.8797 |
163 | GNG | 0.8797 |
164 | E6Q | 0.8796 |
165 | 0FR | 0.8796 |
166 | EST | 0.8795 |
167 | EAE | 0.8794 |
168 | 1V1 | 0.8793 |
169 | B5A | 0.8791 |
170 | M3Q | 0.8790 |
171 | 7MX | 0.8790 |
172 | P1J | 0.8789 |
173 | 5SJ | 0.8789 |
174 | NTF | 0.8787 |
175 | FER | 0.8787 |
176 | UAY | 0.8785 |
177 | EQU | 0.8784 |
178 | JTF | 0.8783 |
179 | C09 | 0.8783 |
180 | GI2 | 0.8779 |
181 | EYY | 0.8777 |
182 | IOS | 0.8776 |
183 | BIE | 0.8774 |
184 | JYK | 0.8770 |
185 | JXT | 0.8770 |
186 | C93 | 0.8765 |
187 | TXW | 0.8764 |
188 | AQN | 0.8759 |
189 | AXX | 0.8758 |
190 | D64 | 0.8758 |
191 | LTN | 0.8756 |
192 | ADL | 0.8756 |
193 | 20D | 0.8756 |
194 | 25F | 0.8755 |
195 | OSB | 0.8755 |
196 | FWD | 0.8755 |
197 | PXP | 0.8754 |
198 | 2AN | 0.8754 |
199 | 1DR | 0.8753 |
200 | NWD | 0.8753 |
201 | DT7 | 0.8752 |
202 | L8J | 0.8751 |
203 | DFL | 0.8748 |
204 | EV3 | 0.8746 |
205 | Q8G | 0.8746 |
206 | GI1 | 0.8744 |
207 | 5E5 | 0.8742 |
208 | 0LA | 0.8741 |
209 | YE7 | 0.8740 |
210 | GLP | 0.8740 |
211 | YZ9 | 0.8739 |
212 | COL | 0.8738 |
213 | DTE | 0.8736 |
214 | 3L1 | 0.8734 |
215 | KLK | 0.8734 |
216 | CUE | 0.8733 |
217 | 5P3 | 0.8731 |
218 | NAL | 0.8730 |
219 | RZH | 0.8729 |
220 | GTV | 0.8728 |
221 | IOP | 0.8724 |
222 | CPW | 0.8724 |
223 | 3IL | 0.8720 |
224 | KOM | 0.8720 |
225 | OLU | 0.8719 |
226 | M6D | 0.8719 |
227 | 1FE | 0.8718 |
228 | MFR | 0.8718 |
229 | TWB | 0.8718 |
230 | GT1 | 0.8716 |
231 | EY7 | 0.8714 |
232 | 3F4 | 0.8711 |
233 | B23 | 0.8708 |
234 | RGK | 0.8704 |
235 | CL9 | 0.8703 |
236 | 6JO | 0.8702 |
237 | SGW | 0.8701 |
238 | EVO | 0.8697 |
239 | GO8 | 0.8695 |
240 | MFZ | 0.8692 |
241 | GJK | 0.8691 |
242 | 4FE | 0.8689 |
243 | C4E | 0.8687 |
244 | OTA | 0.8685 |
245 | JYE | 0.8683 |
246 | 5I5 | 0.8681 |
247 | 8RK | 0.8680 |
248 | SZ5 | 0.8680 |
249 | 5WU | 0.8678 |
250 | NIF | 0.8678 |
251 | 6XC | 0.8674 |
252 | M6P | 0.8674 |
253 | PLR | 0.8673 |
254 | M5H | 0.8671 |
255 | J3Z | 0.8670 |
256 | 0DF | 0.8670 |
257 | 372 | 0.8668 |
258 | ALR | 0.8668 |
259 | JHY | 0.8666 |
260 | 64F | 0.8665 |
261 | AJD | 0.8665 |
262 | NKI | 0.8663 |
263 | 9BF | 0.8662 |
264 | NIY | 0.8662 |
265 | GNR | 0.8658 |
266 | N7I | 0.8657 |
267 | PVK | 0.8654 |
268 | 5VU | 0.8652 |
269 | N0Z | 0.8652 |
270 | FNA | 0.8650 |
271 | 1QP | 0.8647 |
272 | 9CE | 0.8646 |
273 | 4VS | 0.8645 |
274 | 2FD | 0.8643 |
275 | A7H | 0.8640 |
276 | 28S | 0.8639 |
277 | 3TV | 0.8636 |
278 | GI3 | 0.8636 |
279 | 6QT | 0.8635 |
280 | 4KR | 0.8635 |
281 | HNT | 0.8634 |
282 | PLP PMP | 0.8633 |
283 | S98 | 0.8632 |
284 | QNM | 0.8630 |
285 | W23 | 0.8628 |
286 | 3JM | 0.8627 |
287 | Q8D | 0.8626 |
288 | DT9 | 0.8625 |
289 | 3LJ | 0.8620 |
290 | BC3 | 0.8617 |
291 | 6VW | 0.8614 |
292 | B41 | 0.8611 |
293 | MDR | 0.8611 |
294 | D1G | 0.8610 |
295 | HFT | 0.8607 |
296 | OPA | 0.8603 |
297 | 3WK | 0.8602 |
298 | PK3 | 0.8601 |
299 | TQ4 | 0.8600 |
300 | 2UD | 0.8598 |
301 | 4Z9 | 0.8598 |
302 | PVQ | 0.8597 |
303 | ST1 | 0.8596 |
304 | GB4 | 0.8594 |
305 | BGP | 0.8593 |
306 | 3JL | 0.8592 |
307 | CR1 | 0.8579 |
308 | BQ2 | 0.8578 |
309 | N1E | 0.8576 |
310 | N18 | 0.8574 |
311 | 3JC | 0.8574 |
312 | ZIP | 0.8573 |
313 | 78P | 0.8573 |
314 | DDC | 0.8572 |
315 | NBV | 0.8570 |
316 | 1HP | 0.8567 |
317 | H35 | 0.8567 |
318 | 5WW | 0.8565 |
319 | CGW | 0.8564 |
320 | 4B0 | 0.8550 |
321 | AKD | 0.8545 |
322 | L21 | 0.8543 |
323 | PTS | 0.8541 |
324 | 17M | 0.8531 |
325 | ESZ | 0.8531 |
326 | BB4 | 0.8530 |
327 | 3D8 | 0.8529 |
328 | ASE | 0.8521 |
329 | K82 | 0.8513 |
330 | EYJ | 0.8511 |
This union binding pocket(no: 1) in the query (biounit: 3h22.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3h22.bio2) has 16 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 3) in the query (biounit: 3h22.bio1) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 4) in the query (biounit: 3h22.bio1) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |