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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 261 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 214 families. | |||||
1 | 6N3V | Kd = 2.45 uM | KB7 | C13 H18 N6 O6 | CCNC(=O)OC.... |
2 | 5IPC | Kd = 13 uM | 6CE | C20 H24 N7 O6 P S | c1ccc2c(c1.... |
3 | 4EQG | - | A5A | C13 H19 N7 O7 S | C[C@@H](C(.... |
4 | 6N3W | Kd = 1.56 uM | KBJ | C19 H22 N6 O6 | c1ccc(cc1).... |
5 | 5I2E | Kd = 0.23 uM | 67D | C23 H23 N7 O7 S | c1ccc2c(c1.... |
6 | 3O1C | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
7 | 6N3X | Kd = 8.09 uM | KBD | C18 H20 N6 O6 | c1ccc(cc1).... |
8 | 5IPE | - | 6CG | C10 H14 N5 O7 P S | c1nc2c(n1[.... |
9 | 4RHN | - | RIB | C5 H10 O5 | C([C@@H]1[.... |
10 | 3O1X | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
11 | 4ZKL | - | JB6 | C24 H34 N10 O13 P2 S2 | c1nc(c2c(n.... |
12 | 3QGZ | - | ADN | C10 H13 N5 O4 | c1nc(c2c(n.... |
13 | 5I2F | - | BS5 | C20 H29 N9 O7 S2 | c1nc(c2c(n.... |
14 | 1KPF | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
15 | 5WA9 | Kd = 0.175 uM | 9ZD | C14 H21 N6 O8 P | C[C@H](C(=.... |
16 | 4EQH | - | WSA | C21 H24 N8 O7 S | c1ccc2c(c1.... |
17 | 1RZY | Ki = 1.25 uM | 5AS | C12 H18 N6 O6 S | CCNS(=O)(=.... |
18 | 4EQE | - | KAA | C16 H26 N8 O7 S | c1nc(c2c(n.... |
19 | 6N3Y | Kd = 3.65 uM | HHJ | C21 H23 N7 O6 | c1ccc2c(c1.... |
20 | 5WA8 | Kd = 0.587 uM | 9ZA | C14 H21 N6 O8 P | C[C@@H](C(.... |
21 | 6B42 | - | D5M | C10 H14 N5 O6 P | c1nc(c2c(n.... |
22 | 3RHN | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
23 | 5RHN | - | 8BR | C10 H13 Br N5 O7 P | c1nc(c2c(n.... |
24 | 3N1T | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
25 | 3N1S | - | 5GP | C10 H14 N5 O8 P | c1nc2c(n1[.... |
26 | 4INI | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | WSA | 1 | 1 |
2 | YSA | 0.700935 | 0.987952 |
3 | SSA | 0.7 | 0.964286 |
4 | LSS | 0.68932 | 0.94186 |
5 | 5CA | 0.686275 | 0.964286 |
6 | A5A | 0.673267 | 0.951807 |
7 | DSZ | 0.673077 | 0.964286 |
8 | KAA | 0.669811 | 0.931035 |
9 | TYM | 0.666667 | 0.845238 |
10 | GSU | 0.654206 | 0.964286 |
11 | VMS | 0.644231 | 0.929412 |
12 | 54H | 0.644231 | 0.929412 |
13 | 53H | 0.638095 | 0.918605 |
14 | TSB | 0.638095 | 0.940476 |
15 | 52H | 0.628571 | 0.918605 |
16 | NSS | 0.611111 | 0.964286 |
17 | NVA LMS | 0.605505 | 0.931035 |
18 | G5A | 0.596154 | 0.964286 |
19 | 8PZ | 0.587719 | 0.987952 |
20 | 8X1 | 0.577982 | 0.931035 |
21 | B1U | 0.555556 | 0.888889 |
22 | 5AS | 0.553398 | 0.896552 |
23 | P5A | 0.552632 | 0.920455 |
24 | 4YB | 0.53719 | 0.964706 |
25 | LMS | 0.524752 | 0.951219 |
26 | 67D | 0.523438 | 0.94186 |
27 | 649 | 0.52 | 0.942529 |
28 | 8Q2 | 0.515873 | 0.953488 |
29 | AHX | 0.495726 | 0.816092 |
30 | SLU | 0.492537 | 0.930233 |
31 | 5AL | 0.486726 | 0.8 |
32 | FA5 | 0.483607 | 0.845238 |
33 | DLL | 0.483051 | 0.821429 |
34 | QA7 | 0.482759 | 0.772727 |
35 | AMP | 0.480769 | 0.785714 |
36 | A | 0.480769 | 0.785714 |
37 | 7MD | 0.48 | 0.788889 |
38 | XAH | 0.479675 | 0.788889 |
39 | LEU LMS | 0.478992 | 0.865169 |
40 | SRP | 0.478261 | 0.823529 |
41 | SON | 0.477064 | 0.802326 |
42 | AMP MG | 0.47619 | 0.77381 |
43 | V1N | 0.475806 | 0.788235 |
44 | CA0 | 0.472727 | 0.790698 |
45 | ADX | 0.472727 | 0.904762 |
46 | FYA | 0.471074 | 0.821429 |
47 | NB8 | 0.471074 | 0.816092 |
48 | KG4 | 0.468468 | 0.790698 |
49 | 5X8 | 0.468468 | 0.738095 |
50 | 45A | 0.46729 | 0.767442 |
51 | A2D | 0.46729 | 0.809524 |
52 | ABM | 0.46729 | 0.767442 |
53 | 3UK | 0.466667 | 0.811765 |
54 | OOB | 0.466102 | 0.821429 |
55 | AN2 | 0.463636 | 0.8 |
56 | LAD | 0.46281 | 0.786517 |
57 | SRA | 0.462264 | 0.811765 |
58 | AMO | 0.462185 | 0.823529 |
59 | 8LE | 0.46087 | 0.772727 |
60 | V2G | 0.46087 | 0.795455 |
61 | APC MG | 0.460177 | 0.767442 |
62 | AU1 | 0.459459 | 0.790698 |
63 | 9K8 | 0.459016 | 0.787234 |
64 | A12 | 0.458716 | 0.781609 |
65 | BA3 | 0.458716 | 0.809524 |
66 | AP2 | 0.458716 | 0.781609 |
67 | AOC | 0.457944 | 0.705882 |
68 | 8LQ | 0.457627 | 0.802326 |
69 | SAH | 0.45614 | 0.72093 |
70 | B4P | 0.454545 | 0.809524 |
71 | ADP | 0.454545 | 0.788235 |
72 | AP5 | 0.454545 | 0.809524 |
73 | 9ZA | 0.453782 | 0.784091 |
74 | 8QN | 0.453782 | 0.8 |
75 | QXP | 0.453782 | 0.862069 |
76 | 9ZD | 0.453782 | 0.784091 |
77 | RRB | 0.453125 | 0.952381 |
78 | 8LH | 0.452991 | 0.781609 |
79 | AMP DBH | 0.452381 | 0.75 |
80 | ANP | 0.452174 | 0.790698 |
81 | GAP | 0.452174 | 0.770115 |
82 | AR6 | 0.451327 | 0.788235 |
83 | APR | 0.451327 | 0.788235 |
84 | PRX | 0.451327 | 0.75 |
85 | WAQ | 0.45082 | 0.784091 |
86 | B5V | 0.45082 | 0.802326 |
87 | ADP MG | 0.45045 | 0.785714 |
88 | ADP BEF | 0.45045 | 0.785714 |
89 | AT4 | 0.45045 | 0.802326 |
90 | 5CD | 0.45 | 0.690476 |
91 | PAJ | 0.45 | 0.747253 |
92 | RAB | 0.44898 | 0.702381 |
93 | XYA | 0.44898 | 0.702381 |
94 | ADN | 0.44898 | 0.702381 |
95 | ADV | 0.447368 | 0.781609 |
96 | RBY | 0.447368 | 0.781609 |
97 | TXA | 0.447154 | 0.781609 |
98 | ME8 | 0.447154 | 0.788889 |
99 | M33 | 0.446429 | 0.77907 |
100 | DAL AMP | 0.445378 | 0.77907 |
101 | ACP | 0.442478 | 0.790698 |
102 | HEJ | 0.442478 | 0.788235 |
103 | ATP | 0.442478 | 0.788235 |
104 | 50T | 0.442478 | 0.758621 |
105 | 25A | 0.441667 | 0.809524 |
106 | 9SN | 0.44 | 0.775281 |
107 | APC | 0.438596 | 0.781609 |
108 | AQP | 0.438596 | 0.788235 |
109 | 5FA | 0.438596 | 0.788235 |
110 | RUZ | 0.438017 | 0.940476 |
111 | 4AD | 0.438017 | 0.813953 |
112 | B5Y | 0.436508 | 0.793103 |
113 | B5M | 0.436508 | 0.793103 |
114 | 7MC | 0.43609 | 0.771739 |
115 | 1ZZ | 0.435484 | 0.731183 |
116 | PTJ | 0.435484 | 0.755556 |
117 | SA8 | 0.434783 | 0.67033 |
118 | AGS | 0.434783 | 0.813953 |
119 | ADP PO3 | 0.434783 | 0.785714 |
120 | AD9 | 0.434783 | 0.770115 |
121 | ATP MG | 0.434783 | 0.785714 |
122 | 00A | 0.434426 | 0.784091 |
123 | 3DH | 0.433962 | 0.686047 |
124 | A22 | 0.433333 | 0.8 |
125 | MAP | 0.433333 | 0.772727 |
126 | ANP MG | 0.432203 | 0.8 |
127 | ALF ADP | 0.432203 | 0.733333 |
128 | RRW | 0.432 | 0.908046 |
129 | BEF ADP | 0.431034 | 0.767442 |
130 | DQV | 0.430769 | 0.821429 |
131 | SFG | 0.429825 | 0.705882 |
132 | OZV | 0.429752 | 0.788235 |
133 | TXE | 0.428571 | 0.784091 |
134 | 3NZ | 0.427419 | 0.735632 |
135 | PR8 | 0.427419 | 0.777778 |
136 | R2V | 0.427419 | 0.862069 |
137 | SAM | 0.42735 | 0.692308 |
138 | ACQ | 0.42735 | 0.790698 |
139 | T99 | 0.42735 | 0.802326 |
140 | TAT | 0.42735 | 0.802326 |
141 | 7C5 | 0.426357 | 0.727273 |
142 | A1R | 0.42623 | 0.784091 |
143 | 5N5 | 0.425743 | 0.682353 |
144 | A3S | 0.424779 | 0.738095 |
145 | KOY | 0.424242 | 0.732558 |
146 | YLP | 0.424242 | 0.752688 |
147 | 3OD | 0.424 | 0.790698 |
148 | GJV | 0.423423 | 0.67033 |
149 | JNT | 0.422764 | 0.790698 |
150 | 6RE | 0.422018 | 0.677778 |
151 | A4D | 0.421569 | 0.702381 |
152 | D3Y | 0.421488 | 0.741176 |
153 | DND | 0.421053 | 0.802326 |
154 | RSN | 0.420635 | 0.929412 |
155 | 25L | 0.420635 | 0.8 |
156 | F2R | 0.42029 | 0.752688 |
157 | ATF | 0.420168 | 0.761364 |
158 | VO4 ADP | 0.420168 | 0.770115 |
159 | OAD | 0.419355 | 0.790698 |
160 | QXG | 0.419355 | 0.852273 |
161 | ADP BMA | 0.419355 | 0.770115 |
162 | DTA | 0.419048 | 0.738095 |
163 | M2T | 0.419048 | 0.674157 |
164 | SAI | 0.418803 | 0.693182 |
165 | COT | 0.418182 | 0.742268 |
166 | H1Q | 0.417391 | 0.776471 |
167 | BV8 | 0.416667 | 0.72 |
168 | S7M | 0.416667 | 0.692308 |
169 | LAQ | 0.416667 | 0.769231 |
170 | 6YZ | 0.416667 | 0.790698 |
171 | SMM | 0.416667 | 0.688172 |
172 | V47 | 0.416667 | 0.714286 |
173 | J4G | 0.416 | 0.813953 |
174 | YLB | 0.414815 | 0.752688 |
175 | YLC | 0.414815 | 0.769231 |
176 | NAD IBO | 0.414815 | 0.809524 |
177 | NAD TDB | 0.414815 | 0.809524 |
178 | ADQ | 0.414634 | 0.790698 |
179 | A3R | 0.414634 | 0.784091 |
180 | J7C | 0.414414 | 0.685393 |
181 | 48N | 0.413534 | 0.775281 |
182 | HQG | 0.413223 | 0.77907 |
183 | AYB | 0.413043 | 0.744681 |
184 | SXZ | 0.412698 | 0.692308 |
185 | ARG AMP | 0.412214 | 0.741935 |
186 | BVT | 0.412088 | 0.712871 |
187 | EEM | 0.411765 | 0.655914 |
188 | EU9 | 0.410448 | 0.723404 |
189 | NAX | 0.410448 | 0.797753 |
190 | EP4 | 0.409524 | 0.651685 |
191 | MYR AMP | 0.409449 | 0.712766 |
192 | KXW | 0.409091 | 0.688889 |
193 | TAD | 0.409091 | 0.786517 |
194 | IOT | 0.408759 | 0.744681 |
195 | 9X8 | 0.408 | 0.793103 |
196 | 4UV | 0.407692 | 0.793103 |
197 | ALF ADP 3PG | 0.407407 | 0.747253 |
198 | AF3 ADP 3PG | 0.407407 | 0.747253 |
199 | VRT | 0.40678 | 0.704545 |
200 | 5SV | 0.406504 | 0.717391 |
201 | YLA | 0.405797 | 0.752688 |
202 | DSH | 0.405405 | 0.685393 |
203 | A3T | 0.405172 | 0.705882 |
204 | BT5 | 0.404255 | 0.763441 |
205 | BJW | 0.403226 | 0.727273 |
206 | 0UM | 0.403226 | 0.663043 |
207 | ATP A | 0.403101 | 0.797619 |
208 | ATP A A A | 0.403101 | 0.797619 |
209 | MTA | 0.401869 | 0.686047 |
210 | A3N | 0.401786 | 0.659091 |
211 | BIS | 0.401575 | 0.744444 |
212 | JB6 | 0.401575 | 0.825581 |
213 | AR6 AR6 | 0.401515 | 0.788235 |
214 | 4UU | 0.401515 | 0.793103 |
215 | 80F | 0.401408 | 0.791209 |
216 | TXD | 0.4 | 0.784091 |
217 | A7D | 0.4 | 0.709302 |
218 | 6V0 | 0.4 | 0.775281 |
219 | NAI | 0.4 | 0.784091 |
220 | D4F | 0.4 | 0.788889 |
This union binding pocket(no: 1) in the query (biounit: 5wa9.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |