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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 | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | Z13 | 1 | 1 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | 4JE | 0.9838 |
2 | ZYX | 0.9835 |
3 | AES | 0.9827 |
4 | 4JC | 0.9552 |
5 | PNZ | 0.9514 |
6 | A7N | 0.9502 |
7 | BPN | 0.9482 |
8 | 3W6 | 0.9461 |
9 | 3W3 | 0.9461 |
10 | S7J | 0.9448 |
11 | 4NM | 0.9443 |
12 | K4V | 0.9430 |
13 | FBF | 0.9427 |
14 | RNO | 0.9418 |
15 | AAN | 0.9394 |
16 | SNO | 0.9389 |
17 | AMH | 0.9352 |
18 | VD9 | 0.9346 |
19 | E5X | 0.9344 |
20 | ST3 | 0.9335 |
21 | 3UF | 0.9323 |
22 | 3AE | 0.9309 |
23 | 3W8 | 0.9303 |
24 | LR5 | 0.9289 |
25 | 1FD | 0.9286 |
26 | 259 | 0.9277 |
27 | M28 | 0.9245 |
28 | AZM | 0.9245 |
29 | AM4 | 0.9226 |
30 | 4NZ | 0.9207 |
31 | M4S | 0.9193 |
32 | TSU | 0.9193 |
33 | L14 | 0.9190 |
34 | 4NB | 0.9181 |
35 | 0F3 | 0.9178 |
36 | FCR | 0.9170 |
37 | S7A | 0.9158 |
38 | 54Z | 0.9154 |
39 | YI6 | 0.9153 |
40 | S0E | 0.9151 |
41 | I3E | 0.9146 |
42 | ANN | 0.9145 |
43 | EZ1 | 0.9142 |
44 | EYV | 0.9141 |
45 | L4K | 0.9140 |
46 | F4E | 0.9131 |
47 | MAJ | 0.9127 |
48 | 12T | 0.9120 |
49 | UA5 | 0.9119 |
50 | STX | 0.9116 |
51 | N4E | 0.9112 |
52 | LQ2 | 0.9110 |
53 | 4NP | 0.9109 |
54 | 5LA | 0.9097 |
55 | PNP | 0.9089 |
56 | 4NS | 0.9081 |
57 | 8WO | 0.9076 |
58 | BCU | 0.9073 |
59 | SAN | 0.9072 |
60 | 4MB | 0.9071 |
61 | 88L | 0.9055 |
62 | ATX | 0.9054 |
63 | KBZ | 0.9048 |
64 | A5P | 0.9048 |
65 | N2I | 0.9045 |
66 | 4CM | 0.9042 |
67 | 2FX | 0.9042 |
68 | B15 | 0.9042 |
69 | K82 | 0.9040 |
70 | DVQ | 0.9039 |
71 | 36E | 0.9038 |
72 | PZM | 0.9038 |
73 | EUE | 0.9031 |
74 | 8ZE | 0.9027 |
75 | AMS | 0.9019 |
76 | 6FZ | 0.9013 |
77 | 9NB | 0.9009 |
78 | 6KT | 0.9008 |
79 | SSC | 0.9006 |
80 | PPN | 0.9000 |
81 | BQ2 | 0.8998 |
82 | 86L | 0.8997 |
83 | 2BG | 0.8993 |
84 | 4J8 | 0.8993 |
85 | IBP | 0.8991 |
86 | FBS | 0.8990 |
87 | F4K | 0.8990 |
88 | 2O8 | 0.8989 |
89 | 428 | 0.8985 |
90 | 6N4 | 0.8983 |
91 | E7S | 0.8977 |
92 | MSR | 0.8976 |
93 | 9ZE | 0.8976 |
94 | Z82 | 0.8974 |
95 | PHB | 0.8968 |
96 | 5GT | 0.8965 |
97 | 3VX | 0.8963 |
98 | I2E | 0.8963 |
99 | CPZ | 0.8961 |
100 | OHJ | 0.8954 |
101 | OQC | 0.8953 |
102 | SKF | 0.8951 |
103 | PAB | 0.8951 |
104 | AAS | 0.8950 |
105 | P9E | 0.8949 |
106 | BL0 | 0.8948 |
107 | X0V | 0.8948 |
108 | 0HN | 0.8941 |
109 | NF3 | 0.8940 |
110 | R1P | 0.8939 |
111 | EVF | 0.8936 |
112 | XIY | 0.8935 |
113 | NPO | 0.8933 |
114 | J6W | 0.8928 |
115 | GJP | 0.8926 |
116 | JDN | 0.8921 |
117 | SN4 | 0.8919 |
118 | 6NT | 0.8914 |
119 | 4BZ | 0.8913 |
120 | 0HO | 0.8911 |
121 | 4MA | 0.8906 |
122 | 1F1 | 0.8905 |
123 | 2QC | 0.8905 |
124 | 9R5 | 0.8902 |
125 | JAW | 0.8901 |
126 | E4P | 0.8896 |
127 | BZ2 | 0.8894 |
128 | 3XR | 0.8894 |
129 | MR1 | 0.8894 |
130 | ESP | 0.8887 |
131 | DZA | 0.8884 |
132 | DER | 0.8881 |
133 | B41 | 0.8879 |
134 | 3NY | 0.8875 |
135 | IFP | 0.8869 |
136 | PQK | 0.8868 |
137 | 6NI | 0.8868 |
138 | 3A9 | 0.8867 |
139 | 0JD | 0.8867 |
140 | EYJ | 0.8859 |
141 | NAG | 0.8859 |
142 | HNT | 0.8857 |
143 | 2ZM | 0.8857 |
144 | A7H | 0.8857 |
145 | K97 | 0.8856 |
146 | 4HP | 0.8854 |
147 | GWM | 0.8852 |
148 | 1SA | 0.8852 |
149 | 36Y | 0.8852 |
150 | 15N | 0.8851 |
151 | EE8 | 0.8851 |
152 | 4WL | 0.8849 |
153 | 4P5 | 0.8849 |
154 | LGT | 0.8846 |
155 | 657 | 0.8845 |
156 | 5NI | 0.8842 |
157 | 7MW | 0.8842 |
158 | 36M | 0.8839 |
159 | GF4 | 0.8839 |
160 | R5P | 0.8838 |
161 | ESX | 0.8833 |
162 | E1T | 0.8832 |
163 | KMY | 0.8826 |
164 | 1OS | 0.8826 |
165 | N1E | 0.8826 |
166 | GO2 | 0.8824 |
167 | IAC | 0.8822 |
168 | 152 | 0.8821 |
169 | 4SX | 0.8821 |
170 | ST2 | 0.8820 |
171 | PBZ | 0.8820 |
172 | 3N1 | 0.8817 |
173 | BHQ | 0.8816 |
174 | 4FH | 0.8816 |
175 | 1Y6 | 0.8815 |
176 | 5XC | 0.8812 |
177 | 717 | 0.8810 |
178 | OTR | 0.8805 |
179 | HBD | 0.8802 |
180 | 2HU | 0.8798 |
181 | 27B | 0.8795 |
182 | LLH | 0.8795 |
183 | LPK | 0.8794 |
184 | 2O6 | 0.8791 |
185 | DHI | 0.8789 |
186 | ARP | 0.8788 |
187 | TZF | 0.8787 |
188 | ICB | 0.8786 |
189 | 4AF | 0.8784 |
190 | 7O4 | 0.8784 |
191 | EKZ | 0.8783 |
192 | UNJ | 0.8781 |
193 | N91 | 0.8777 |
194 | 4RU | 0.8776 |
195 | SLS | 0.8775 |
196 | ABI | 0.8773 |
197 | HIS | 0.8772 |
198 | 4I8 | 0.8772 |
199 | NOK | 0.8770 |
200 | TYL | 0.8770 |
201 | 1L5 | 0.8769 |
202 | 1M2 | 0.8769 |
203 | 4BY | 0.8767 |
204 | 2BX | 0.8766 |
205 | 4BL | 0.8766 |
206 | OOG | 0.8765 |
207 | R9Y | 0.8765 |
208 | 3ZB | 0.8765 |
209 | L15 | 0.8764 |
210 | IOS | 0.8763 |
211 | HHH | 0.8763 |
212 | 2A9 | 0.8762 |
213 | D5X | 0.8762 |
214 | 13P | 0.8761 |
215 | RHU | 0.8760 |
216 | 795 | 0.8759 |
217 | Y3L | 0.8758 |
218 | DXP | 0.8757 |
219 | 94W | 0.8757 |
220 | RYV | 0.8756 |
221 | YZM | 0.8756 |
222 | CWJ | 0.8755 |
223 | AC6 | 0.8754 |
224 | 4ZA | 0.8754 |
225 | DEZ | 0.8753 |
226 | 5WZ | 0.8751 |
227 | FIX | 0.8746 |
228 | GLY GLY GLY | 0.8744 |
229 | 2FY | 0.8744 |
230 | 4FA | 0.8744 |
231 | C53 | 0.8743 |
232 | PHE | 0.8742 |
233 | PGH | 0.8740 |
234 | SNU | 0.8740 |
235 | SOR | 0.8737 |
236 | 9BF | 0.8736 |
237 | 3VS | 0.8734 |
238 | JB8 | 0.8734 |
239 | 5TT | 0.8731 |
240 | F9Y | 0.8729 |
241 | HDH | 0.8726 |
242 | ZEC | 0.8726 |
243 | VC3 | 0.8725 |
244 | SYE | 0.8724 |
245 | 3PG | 0.8723 |
246 | QIV | 0.8721 |
247 | PPY | 0.8718 |
248 | 0NX | 0.8718 |
249 | YRL | 0.8717 |
250 | 3HG | 0.8716 |
251 | 1X4 | 0.8715 |
252 | AEF | 0.8714 |
253 | NFM | 0.8713 |
254 | DOB | 0.8712 |
255 | 9FL | 0.8712 |
256 | E79 | 0.8711 |
257 | 5XB | 0.8711 |
258 | 4JQ | 0.8710 |
259 | PFL | 0.8707 |
260 | 6HO | 0.8707 |
261 | CS2 | 0.8705 |
262 | SRO | 0.8705 |
263 | TGX | 0.8704 |
264 | J9N | 0.8704 |
265 | IWT | 0.8703 |
266 | HC4 | 0.8702 |
267 | APS | 0.8701 |
268 | X0U | 0.8698 |
269 | GVM | 0.8697 |
270 | C1M | 0.8696 |
271 | L1Q | 0.8696 |
272 | 80G | 0.8694 |
273 | AEG | 0.8694 |
274 | EXD | 0.8693 |
275 | CSN | 0.8692 |
276 | 5RP | 0.8690 |
277 | 5SP | 0.8689 |
278 | LFC | 0.8689 |
279 | 56D | 0.8688 |
280 | DE5 | 0.8688 |
281 | 174 | 0.8684 |
282 | SEP | 0.8682 |
283 | FA0 | 0.8681 |
284 | UFV | 0.8680 |
285 | MP5 | 0.8680 |
286 | HIC | 0.8679 |
287 | DJN | 0.8679 |
288 | NDG | 0.8678 |
289 | GF1 | 0.8677 |
290 | AN3 | 0.8676 |
291 | ODO | 0.8676 |
292 | S24 | 0.8671 |
293 | XCG | 0.8671 |
294 | 4YO | 0.8671 |
295 | 363 | 0.8670 |
296 | Q07 | 0.8668 |
297 | QMR | 0.8664 |
298 | FUD | 0.8664 |
299 | MAH | 0.8664 |
300 | YIE | 0.8663 |
301 | FF2 | 0.8662 |
302 | 4M0 | 0.8662 |
303 | 7VP | 0.8658 |
304 | LYS | 0.8654 |
305 | G3H | 0.8651 |
306 | FOC | 0.8650 |
307 | BHA | 0.8649 |
308 | RBJ | 0.8648 |
309 | DHB | 0.8641 |
310 | 826 | 0.8640 |
311 | TSS | 0.8640 |
312 | LNR | 0.8639 |
313 | TYE | 0.8638 |
314 | PPT | 0.8637 |
315 | 5CU | 0.8630 |
316 | EUH | 0.8629 |
317 | 0A1 | 0.8629 |
318 | DHY | 0.8627 |
319 | DHM | 0.8626 |
320 | HHI | 0.8621 |
321 | PUE | 0.8620 |
322 | QBP | 0.8619 |
323 | 449 | 0.8619 |
324 | G3P | 0.8617 |
325 | GDL | 0.8617 |
326 | XXG | 0.8616 |
327 | J9Q | 0.8615 |
328 | HSO | 0.8613 |
329 | 4NC | 0.8611 |
330 | 42J | 0.8609 |
331 | NCT | 0.8609 |
332 | MS9 | 0.8607 |
333 | 8XL | 0.8600 |
334 | ES2 | 0.8594 |
335 | CIR | 0.8591 |
336 | NGA | 0.8591 |
337 | M25 | 0.8590 |
338 | 61M | 0.8586 |
339 | S8A | 0.8585 |
340 | PH3 | 0.8584 |
341 | 6FB | 0.8579 |
342 | 5GV | 0.8579 |
343 | GP9 | 0.8579 |
344 | S7S | 0.8578 |
345 | 0FN | 0.8577 |
346 | 3R4 | 0.8570 |
347 | 1A5 | 0.8569 |
348 | A5E | 0.8566 |
349 | BZJ | 0.8566 |
350 | 1P8 | 0.8565 |
351 | OW4 | 0.8565 |
352 | 129 | 0.8565 |
353 | CIT | 0.8563 |
354 | 8YH | 0.8562 |
355 | TXW | 0.8562 |
356 | ONH | 0.8560 |
357 | SG3 | 0.8552 |
358 | KTJ | 0.8549 |
359 | 258 | 0.8549 |
360 | KW8 | 0.8549 |
361 | LDP | 0.8547 |
362 | 97T | 0.8538 |
363 | OVM | 0.8533 |
364 | XIZ | 0.8531 |
365 | 15E | 0.8530 |
366 | A2G | 0.8525 |
367 | 3C4 | 0.8524 |
368 | 5NU | 0.8520 |
369 | D2G | 0.8518 |
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 |