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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 | 3PH3 | - | RB5 | C5 H10 O5 | C([C@H]([C.... |
2 | 3PH4 | - | AOS | C6 H12 O6 | C([C@H]([C.... |
3 | 3HEE | - | R5P | C5 H11 O8 P | C(C(C(C(C=.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 3PH3 | - | RB5 | C5 H10 O5 | C([C@H]([C.... |
2 | 3PH4 | - | AOS | C6 H12 O6 | C([C@H]([C.... |
3 | 2VVQ | - | R10 | C5 H11 O9 P | C([C@H]([C.... |
4 | 2VVO | ic50 = 6.3 mM | A6P | C6 H13 O9 P | C([C@@H]1[.... |
5 | 2VVP | - | R52 | C5 H11 O8 P | C([C@H]([C.... |
6 | 2BES | Ki = 0.057 mM | RES | C4 H10 N O8 P | C([C@H]([C.... |
7 | 2BET | Ki = 1.7 mM | DEZ | C4 H9 O8 P | C([C@H]([C.... |
8 | 3HEE | - | R5P | C5 H11 O8 P | C(C(C(C(C=.... |
9 | 3K8C | - | RES | C4 H10 N O8 P | C([C@H]([C.... |
10 | 3K7S | - | R52 | C5 H11 O8 P | C([C@H]([C.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | R52 | 1 | 1 |
2 | R5P | 1 | 1 |
3 | G6Q | 0.722222 | 1 |
4 | E4P | 0.647059 | 0.939394 |
5 | GOS | 0.606061 | 0.941176 |
6 | M2P | 0.606061 | 0.941176 |
7 | DX5 | 0.540541 | 0.861111 |
8 | A5P | 0.540541 | 0.861111 |
9 | LX1 | 0.540541 | 0.885714 |
10 | LXP | 0.540541 | 0.861111 |
11 | S6P | 0.526316 | 0.885714 |
12 | 6PG | 0.5 | 0.970588 |
13 | LG6 | 0.5 | 0.970588 |
14 | TX4 | 0.5 | 0.673913 |
15 | HG3 | 0.5 | 0.852941 |
16 | DG6 | 0.5 | 0.837838 |
17 | R10 | 0.487805 | 0.970588 |
18 | PA5 | 0.487805 | 0.970588 |
19 | LRY | 0.479167 | 0.767442 |
20 | AGP | 0.47619 | 0.72093 |
21 | M6R | 0.47619 | 0.72093 |
22 | TG6 | 0.465116 | 0.942857 |
23 | F6R | 0.465116 | 0.942857 |
24 | G3H | 0.459459 | 0.909091 |
25 | FQ8 | 0.454545 | 0.888889 |
26 | H4P | 0.446809 | 0.744186 |
27 | P6F | 0.444444 | 0.970588 |
28 | PAN | 0.444444 | 0.717391 |
29 | 2FP | 0.444444 | 0.970588 |
30 | I22 | 0.444444 | 0.942857 |
31 | P6T | 0.444444 | 0.970588 |
32 | KD0 | 0.434783 | 0.970588 |
33 | 9C2 | 0.434783 | 0.702128 |
34 | 5SP | 0.418605 | 0.916667 |
35 | HMS | 0.418605 | 0.916667 |
36 | 5RP | 0.418605 | 0.916667 |
37 | 52L | 0.416667 | 0.733333 |
38 | DEZ | 0.414634 | 0.970588 |
39 | DER | 0.414634 | 0.970588 |
40 | PAI | 0.411765 | 0.727273 |
41 | G3P | 0.405405 | 0.828571 |
42 | 1GP | 0.405405 | 0.828571 |
43 | DXP | 0.404762 | 0.885714 |
44 | XDP | 0.4 | 0.888889 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | RES | 0.9798 |
2 | D5X | 0.9204 |
3 | HC4 | 0.9175 |
4 | PLP | 0.9174 |
5 | 4TP | 0.9170 |
6 | YI6 | 0.9166 |
7 | HSX | 0.9156 |
8 | 9GB | 0.9127 |
9 | A6P | 0.9116 |
10 | AZM | 0.9090 |
11 | ATX | 0.9083 |
12 | SG3 | 0.9077 |
13 | F98 | 0.9065 |
14 | PMV | 0.9063 |
15 | 1PS | 0.9063 |
16 | 2JJ | 0.9060 |
17 | 4NS | 0.9053 |
18 | S0W | 0.9042 |
19 | E8U | 0.9039 |
20 | KPA | 0.9031 |
21 | MP5 | 0.9029 |
22 | RYV | 0.9024 |
23 | ABF | 0.9014 |
24 | P9E | 0.9011 |
25 | STT | 0.9011 |
26 | P81 | 0.9004 |
27 | BG6 | 0.8996 |
28 | PTB | 0.8990 |
29 | MVH | 0.8983 |
30 | DHC | 0.8979 |
31 | GLY GLY GLY | 0.8979 |
32 | UA5 | 0.8970 |
33 | ZEC | 0.8968 |
34 | 64Z | 0.8964 |
35 | HPP | 0.8961 |
36 | AM4 | 0.8958 |
37 | GRQ | 0.8958 |
38 | FER | 0.8956 |
39 | 2OR | 0.8952 |
40 | EVF | 0.8950 |
41 | GGG | 0.8949 |
42 | HSA | 0.8949 |
43 | GRF | 0.8949 |
44 | 3W8 | 0.8949 |
45 | RP3 | 0.8948 |
46 | RP5 | 0.8939 |
47 | KPC | 0.8936 |
48 | 1AE | 0.8929 |
49 | 3VS | 0.8929 |
50 | AES | 0.8924 |
51 | 4FE | 0.8924 |
52 | 5LD | 0.8923 |
53 | 5OY | 0.8921 |
54 | MRU | 0.8921 |
55 | PLR | 0.8911 |
56 | GB5 | 0.8910 |
57 | GLR | 0.8909 |
58 | BL0 | 0.8908 |
59 | ZYX | 0.8908 |
60 | 4JE | 0.8907 |
61 | S0E | 0.8904 |
62 | 5OO | 0.8903 |
63 | TZP | 0.8902 |
64 | M3L | 0.8901 |
65 | 4CM | 0.8898 |
66 | M1T | 0.8892 |
67 | F1P | 0.8891 |
68 | F6P | 0.8890 |
69 | 5WN | 0.8888 |
70 | IS2 | 0.8887 |
71 | SKF | 0.8886 |
72 | 8SZ | 0.8879 |
73 | P80 | 0.8878 |
74 | S8G | 0.8876 |
75 | CFA | 0.8875 |
76 | 1X4 | 0.8870 |
77 | LO1 | 0.8865 |
78 | TA6 | 0.8860 |
79 | 3W6 | 0.8860 |
80 | VFG | 0.8860 |
81 | G6P | 0.8858 |
82 | 11C | 0.8857 |
83 | TU0 | 0.8857 |
84 | 3W3 | 0.8856 |
85 | N4E | 0.8855 |
86 | ARG | 0.8853 |
87 | AHL | 0.8850 |
88 | 2QC | 0.8847 |
89 | FOM | 0.8846 |
90 | OOG | 0.8846 |
91 | JFM | 0.8842 |
92 | Z13 | 0.8838 |
93 | LUQ | 0.8837 |
94 | D6P | 0.8835 |
95 | MZM | 0.8833 |
96 | M6P | 0.8829 |
97 | JQ5 | 0.8828 |
98 | PMP | 0.8828 |
99 | MF3 | 0.8826 |
100 | D6G | 0.8824 |
101 | 5O6 | 0.8821 |
102 | 14W | 0.8820 |
103 | 4BY | 0.8814 |
104 | 5DL | 0.8810 |
105 | F1X | 0.8804 |
106 | DZA | 0.8803 |
107 | RCV | 0.8802 |
108 | F4K | 0.8802 |
109 | AHC | 0.8799 |
110 | 6FG | 0.8797 |
111 | MAJ | 0.8794 |
112 | EZL | 0.8790 |
113 | DHM | 0.8789 |
114 | QIV | 0.8786 |
115 | A5Q | 0.8786 |
116 | CIR | 0.8785 |
117 | DA3 | 0.8780 |
118 | ZZU | 0.8778 |
119 | PPT | 0.8776 |
120 | F90 | 0.8775 |
121 | 5PV | 0.8775 |
122 | 7MW | 0.8774 |
123 | IPE | 0.8774 |
124 | ALA GLU | 0.8773 |
125 | BCH | 0.8772 |
126 | EE8 | 0.8771 |
127 | EUH | 0.8768 |
128 | ENV | 0.8767 |
129 | DI6 | 0.8767 |
130 | DAH | 0.8766 |
131 | SSC | 0.8765 |
132 | XRX | 0.8754 |
133 | 3ZB | 0.8752 |
134 | DXG | 0.8746 |
135 | XI7 | 0.8745 |
136 | UNJ | 0.8745 |
137 | FBF | 0.8744 |
138 | 88L | 0.8741 |
139 | DJN | 0.8740 |
140 | DAR | 0.8739 |
141 | GCO | 0.8737 |
142 | API | 0.8736 |
143 | PC | 0.8735 |
144 | Q9Z | 0.8735 |
145 | GGB | 0.8731 |
146 | 3VR | 0.8717 |
147 | TZM | 0.8716 |
148 | ILO | 0.8715 |
149 | 9VQ | 0.8712 |
150 | EXY | 0.8710 |
151 | HJH | 0.8710 |
152 | 6C4 | 0.8706 |
153 | 4CF | 0.8704 |
154 | M5B | 0.8703 |
155 | 1FD | 0.8702 |
156 | EPE | 0.8701 |
157 | 2FM | 0.8701 |
158 | HNT | 0.8700 |
159 | HCA | 0.8700 |
160 | MES | 0.8697 |
161 | GB4 | 0.8693 |
162 | UN1 | 0.8691 |
163 | 1FE | 0.8688 |
164 | LGT | 0.8687 |
165 | 8V8 | 0.8685 |
166 | TEG | 0.8682 |
167 | 2NP | 0.8680 |
168 | 5TO | 0.8679 |
169 | 9J6 | 0.8676 |
170 | MLY | 0.8675 |
171 | CUW | 0.8674 |
172 | 492 | 0.8672 |
173 | WT2 | 0.8671 |
174 | P7Y | 0.8671 |
175 | NK5 | 0.8669 |
176 | PAU | 0.8658 |
177 | M28 | 0.8652 |
178 | NNH | 0.8651 |
179 | 4R1 | 0.8650 |
180 | GAE | 0.8649 |
181 | PXP | 0.8646 |
182 | IPR | 0.8646 |
183 | GLP | 0.8645 |
184 | 1HS | 0.8642 |
185 | JX7 | 0.8640 |
186 | 26P | 0.8634 |
187 | HPO | 0.8632 |
188 | JBZ | 0.8630 |
189 | 3LJ | 0.8626 |
190 | VD9 | 0.8625 |
191 | YOF | 0.8624 |
192 | PRO GLY | 0.8623 |
193 | REL | 0.8622 |
194 | MMS | 0.8618 |
195 | D1Y | 0.8617 |
196 | GHQ | 0.8615 |
197 | RA7 | 0.8613 |
198 | ENW | 0.8610 |
199 | P4F | 0.8609 |
200 | PML | 0.8607 |
201 | CIY | 0.8604 |
202 | 9W5 | 0.8601 |
203 | GVA | 0.8600 |
204 | ISC | 0.8600 |
205 | 0A1 | 0.8599 |
206 | 011 | 0.8596 |
207 | 4JK | 0.8595 |
208 | RGP | 0.8595 |
209 | LSQ | 0.8593 |
210 | ENG | 0.8590 |
211 | SIZ | 0.8587 |
212 | X1R | 0.8587 |
213 | BGT | 0.8586 |
214 | Z70 | 0.8586 |
215 | 9YT | 0.8586 |
216 | IYR | 0.8585 |
217 | 4AF | 0.8584 |
218 | LLH | 0.8584 |
219 | A7N | 0.8583 |
220 | IVL | 0.8582 |
221 | E9P | 0.8573 |
222 | A7Q | 0.8553 |
223 | DED | 0.8548 |
224 | DMA | 0.8545 |
225 | Q06 | 0.8543 |
226 | LPA | 0.8542 |
227 | 3VQ | 0.8537 |
228 | JPQ | 0.8529 |
229 | 2UZ | 0.8528 |
230 | 0OO | 0.8520 |
231 | 40F | 0.8519 |
232 | RQD | 0.8510 |
This union binding pocket(no: 1) in the query (biounit: 3hee.bio1) has 15 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3hee.bio1) has 15 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |