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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 6 families. | |||||
1 | 2A9Z | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
2 | 2A9Y | - | 26A | C12 H17 N5 O4 | CN(C)c1c2c.... |
3 | 2AA0 | - | MTP | C11 H14 N4 O4 S | CSc1c2c(nc.... |
4 | 2ABS | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
5 | 1DGM | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
6 | 1LIJ | - | RPP | C10 H14 I N5 O4 | c1nc(c2c(n.... |
7 | 1LII | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
8 | 2AB8 | - | MTP | C11 H14 N4 O4 S | CSc1c2c(nc.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 4 families. | |||||
1 | 2AA0 | - | MTP | C11 H14 N4 O4 S | CSc1c2c(nc.... |
2 | 2ABS | - | ACP | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
3 | 1DGM | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
4 | 1LIJ | - | RPP | C10 H14 I N5 O4 | c1nc(c2c(n.... |
5 | 1LII | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
6 | 2AB8 | - | MTP | C11 H14 N4 O4 S | CSc1c2c(nc.... |
7 | 1BX4 | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
8 | 2I6B | ic50 = 68 nM | 89I | C23 H24 N6 O | CN(C)c1ccc.... |
9 | 4O1L | ic50 = 0.2 uM | HO4 | C13 H14 N4 O4 | C#Cc1cn(c2.... |
10 | 2I6A | ic50 = 0.9 nM | 5I5 | C11 H13 I N4 O3 | C[C@@H]1[C.... |
11 | 3LOO | Ki = 860 nM | B4P | C20 H28 N10 O19 P4 | c1nc(c2c(n.... |
12 | 3OTX | ic50 = 29.4 uM | AP5 | C20 H29 N10 O22 P5 | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | MTP | 1 | 1 |
2 | RAB | 0.590164 | 0.852941 |
3 | ADN | 0.590164 | 0.852941 |
4 | XYA | 0.590164 | 0.852941 |
5 | 26A | 0.578125 | 0.869565 |
6 | 6MD | 0.578125 | 0.895522 |
7 | 1DA | 0.507463 | 0.852941 |
8 | MTA | 0.5 | 0.828571 |
9 | ERJ | 0.493151 | 0.893939 |
10 | EP4 | 0.492754 | 0.780822 |
11 | 5N5 | 0.477612 | 0.826087 |
12 | 5CD | 0.470588 | 0.785714 |
13 | A4D | 0.470588 | 0.852941 |
14 | 3DH | 0.465753 | 0.802817 |
15 | DTA | 0.464789 | 0.767123 |
16 | M2T | 0.464789 | 0.783784 |
17 | 2FA | 0.463768 | 0.794521 |
18 | 6CR | 0.450704 | 0.783784 |
19 | ERS | 0.444444 | 0.783784 |
20 | ERP | 0.439024 | 0.852941 |
21 | AMP | 0.434211 | 0.727273 |
22 | A | 0.434211 | 0.727273 |
23 | 6MZ | 0.43038 | 0.763158 |
24 | 6RE | 0.428571 | 0.717949 |
25 | MAO | 0.425 | 0.698795 |
26 | AOC | 0.423077 | 0.777778 |
27 | DSH | 0.423077 | 0.75 |
28 | 5X8 | 0.421687 | 0.767123 |
29 | IVH | 0.419753 | 0.864865 |
30 | 6IA | 0.418605 | 0.690476 |
31 | 45A | 0.417722 | 0.753247 |
32 | IMO | 0.417722 | 0.736842 |
33 | J7C | 0.417722 | 0.727273 |
34 | ABM | 0.417722 | 0.753247 |
35 | A3N | 0.417722 | 0.791667 |
36 | ZAS | 0.415584 | 0.723684 |
37 | LMS | 0.415584 | 0.662791 |
38 | A7D | 0.414634 | 0.805556 |
39 | GJV | 0.4125 | 0.708861 |
40 | S4M | 0.4125 | 0.728395 |
41 | SA8 | 0.411765 | 0.730769 |
42 | SRA | 0.410256 | 0.734177 |
43 | AMP MG | 0.410256 | 0.736842 |
44 | MHZ | 0.409639 | 0.698795 |
45 | SFG | 0.404762 | 0.72973 |
46 | ADP | 0.402439 | 0.730769 |
47 | 5AS | 0.402439 | 0.662921 |
48 | A2D | 0.4 | 0.730769 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | FM1 | 0.9928 |
2 | NOS | 0.9769 |
3 | FMC | 0.9760 |
4 | TBN | 0.9710 |
5 | FMB | 0.9704 |
6 | IMH | 0.9688 |
7 | AD3 | 0.9676 |
8 | ARJ | 0.9604 |
9 | DBM | 0.9598 |
10 | TAL | 0.9594 |
11 | NOC | 0.9594 |
12 | UA2 | 0.9586 |
13 | 5AD | 0.9584 |
14 | PRH | 0.9583 |
15 | FM2 | 0.9575 |
16 | HPR | 0.9552 |
17 | 5ID | 0.9529 |
18 | MDR | 0.9528 |
19 | GMP | 0.9518 |
20 | NWW | 0.9509 |
21 | EKH | 0.9496 |
22 | FTU | 0.9490 |
23 | 3D1 | 0.9483 |
24 | 3BH | 0.9470 |
25 | MTH | 0.9465 |
26 | 5NB | 0.9458 |
27 | Y3J | 0.9443 |
28 | SNI | 0.9443 |
29 | 8OX | 0.9438 |
30 | CFE | 0.9438 |
31 | RPP | 0.9431 |
32 | 5FD | 0.9430 |
33 | CL9 | 0.9429 |
34 | MZR | 0.9416 |
35 | 3AD | 0.9388 |
36 | GNG | 0.9385 |
37 | 9DI | 0.9380 |
38 | AFX | 0.9380 |
39 | MTI | 0.9379 |
40 | IMG | 0.9369 |
41 | 5F1 | 0.9359 |
42 | 2FD | 0.9331 |
43 | MTM | 0.9317 |
44 | NWQ | 0.9307 |
45 | F01 | 0.9307 |
46 | DCF | 0.9300 |
47 | 7D7 | 0.9297 |
48 | PUR | 0.9252 |
49 | 5I5 | 0.9250 |
50 | 5UD | 0.9243 |
51 | THM | 0.9208 |
52 | MG7 | 0.9200 |
53 | DNB | 0.9180 |
54 | CTN | 0.9165 |
55 | RFZ | 0.9143 |
56 | 0DN | 0.9122 |
57 | 38B | 0.9105 |
58 | 8HG | 0.9098 |
59 | URI | 0.9095 |
60 | HO4 | 0.9090 |
61 | NEO | 0.9089 |
62 | MCF | 0.9089 |
63 | MCY | 0.9088 |
64 | 5BT | 0.9080 |
65 | DUR | 0.9076 |
66 | 123 | 0.9076 |
67 | 92O | 0.9069 |
68 | 7CI | 0.9069 |
69 | 3L1 | 0.9064 |
70 | CC5 | 0.9060 |
71 | CTD | 0.9056 |
72 | NEC | 0.9043 |
73 | 4UO | 0.9041 |
74 | 802 | 0.9039 |
75 | B86 | 0.9035 |
76 | I5A | 0.9031 |
77 | 13A | 0.9021 |
78 | SCT | 0.9019 |
79 | IXG | 0.8998 |
80 | EXX | 0.8993 |
81 | 5MD | 0.8984 |
82 | 3DT | 0.8980 |
83 | CDY | 0.8977 |
84 | URD | 0.8967 |
85 | DCZ | 0.8952 |
86 | 334 | 0.8951 |
87 | ZJB | 0.8945 |
88 | CMP | 0.8945 |
89 | 7DE | 0.8941 |
90 | PIR | 0.8939 |
91 | ID2 | 0.8938 |
92 | SP1 | 0.8932 |
93 | TIA | 0.8930 |
94 | 5P7 | 0.8923 |
95 | 2TU | 0.8923 |
96 | TIZ | 0.8914 |
97 | TO1 | 0.8909 |
98 | XYP AHR | 0.8907 |
99 | H7S | 0.8903 |
100 | 5AE | 0.8903 |
101 | H4B | 0.8897 |
102 | 8DA | 0.8891 |
103 | 3RP | 0.8890 |
104 | RP1 | 0.8888 |
105 | WV7 | 0.8885 |
106 | QQY | 0.8884 |
107 | 1KX | 0.8882 |
108 | THU | 0.8881 |
109 | RBV | 0.8878 |
110 | XYP XYP | 0.8872 |
111 | P2L | 0.8870 |
112 | GLC IFM | 0.8863 |
113 | ACK | 0.8856 |
114 | PE2 | 0.8853 |
115 | MAN IFM | 0.8852 |
116 | RVD | 0.8850 |
117 | KF5 | 0.8846 |
118 | GEO | 0.8845 |
119 | NE1 | 0.8834 |
120 | JA3 | 0.8832 |
121 | Z8B | 0.8831 |
122 | H2B | 0.8824 |
123 | QQX | 0.8822 |
124 | DGO MAN | 0.8820 |
125 | XYP XDN | 0.8819 |
126 | NNR | 0.8816 |
127 | XIF XYP | 0.8812 |
128 | GA2 | 0.8811 |
129 | XTS | 0.8811 |
130 | C2M | 0.8809 |
131 | 15Q | 0.8805 |
132 | 7D1 MAN | 0.8804 |
133 | SGV | 0.8798 |
134 | XIL | 0.8796 |
135 | XDN XYP | 0.8795 |
136 | MGI | 0.8794 |
137 | XYP XYS | 0.8792 |
138 | ZEB | 0.8788 |
139 | 2QU | 0.8787 |
140 | NEU | 0.8787 |
141 | C4F | 0.8783 |
142 | X29 | 0.8783 |
143 | 1KN | 0.8782 |
144 | GLC 7LQ | 0.8779 |
145 | NQ7 | 0.8775 |
146 | XDL XYP | 0.8774 |
147 | 4K2 | 0.8770 |
148 | YE6 | 0.8763 |
149 | XYP XIF | 0.8762 |
150 | EAT | 0.8760 |
151 | 1SF | 0.8757 |
152 | HBI | 0.8755 |
153 | 0OK | 0.8754 |
154 | JSX | 0.8751 |
155 | 4AB | 0.8750 |
156 | SX3 | 0.8750 |
157 | 7GY | 0.8749 |
158 | S1D | 0.8748 |
159 | DGO Z61 | 0.8745 |
160 | XYP XIM | 0.8744 |
161 | MAN G63 | 0.8744 |
162 | 51Y | 0.8740 |
163 | ACE TRP | 0.8739 |
164 | ZSP | 0.8739 |
165 | TVZ | 0.8736 |
166 | MPU | 0.8732 |
167 | MAN MNM | 0.8731 |
168 | 6J3 | 0.8728 |
169 | XYS XYS | 0.8726 |
170 | 1EQ | 0.8725 |
171 | WCU | 0.8725 |
172 | A4V | 0.8724 |
173 | T1N | 0.8723 |
174 | LZJ | 0.8722 |
175 | OUA | 0.8722 |
176 | XYS XYP | 0.8717 |
177 | AWE | 0.8716 |
178 | SGP | 0.8708 |
179 | 2L2 | 0.8702 |
180 | AP6 | 0.8700 |
181 | GLC DMJ | 0.8696 |
182 | 0GA | 0.8695 |
183 | KP2 | 0.8693 |
184 | 51P | 0.8691 |
185 | DBS | 0.8686 |
186 | GDQ GLC | 0.8684 |
187 | NXB | 0.8684 |
188 | 9UL | 0.8680 |
189 | 0J4 | 0.8677 |
190 | DKX | 0.8674 |
191 | 2L1 | 0.8673 |
192 | RVC | 0.8672 |
193 | 47X | 0.8671 |
194 | LVY | 0.8671 |
195 | BVD | 0.8667 |
196 | Z21 | 0.8664 |
197 | VCE | 0.8658 |
198 | CJB | 0.8657 |
199 | DS8 | 0.8657 |
200 | GEN | 0.8655 |
201 | AUT | 0.8653 |
202 | JMQ | 0.8653 |
203 | BGC GLC | 0.8652 |
204 | IMP | 0.8651 |
205 | DTE | 0.8647 |
206 | KW7 | 0.8645 |
207 | VBC | 0.8643 |
208 | 0OO | 0.8641 |
209 | 3QI | 0.8640 |
210 | LOX XYP | 0.8639 |
211 | IM5 | 0.8637 |
212 | 5YA | 0.8637 |
213 | BIO | 0.8636 |
214 | A4Q | 0.8634 |
215 | TCL | 0.8634 |
216 | DKZ | 0.8633 |
217 | 1FL | 0.8632 |
218 | BHS | 0.8630 |
219 | GFE | 0.8630 |
220 | VUP | 0.8630 |
221 | JOB | 0.8628 |
222 | 124 | 0.8624 |
223 | C1Y | 0.8623 |
224 | CTE | 0.8612 |
225 | AX8 | 0.8612 |
226 | NPS | 0.8608 |
227 | DIH | 0.8607 |
228 | C0Y | 0.8607 |
229 | 7AP | 0.8602 |
230 | RVB | 0.8601 |
231 | D64 | 0.8590 |
232 | IMK | 0.8587 |
233 | TH1 | 0.8585 |
234 | 3WO | 0.8585 |
235 | 3WN | 0.8585 |
236 | N5O | 0.8581 |
237 | TRP | 0.8581 |
238 | A4B | 0.8575 |
239 | 907 | 0.8573 |
240 | Q2S | 0.8569 |
241 | AGI | 0.8568 |
242 | MXA | 0.8566 |
243 | A4N | 0.8565 |
244 | B2L | 0.8561 |
245 | 3AM | 0.8558 |
246 | MMA XYP | 0.8557 |
247 | U4J | 0.8552 |
248 | EF2 | 0.8551 |
249 | JPB | 0.8548 |
250 | BGC BMA | 0.8543 |
251 | B5A | 0.8538 |
252 | 4NR | 0.8537 |
253 | ZIQ | 0.8537 |
254 | CX5 | 0.8535 |
255 | MEX | 0.8534 |
256 | X2M | 0.8531 |
257 | ANU | 0.8520 |
This union binding pocket(no: 1) in the query (biounit: 2abs.bio1) has 40 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |