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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 6IYK | Ki = 50 nM | B1U | C17 H17 N7 O9 S | c1ccc(c(c1.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 8 families. | |||||
1 | 3O84 | Kd = 58 nM | HTJ | C19 H14 N4 O2 | c1ccc(cc1).... |
2 | 3O83 | - | IXN | C31 H43 N9 O8 S | CCCCCCCCCC.... |
3 | 5WM2 | - | SAL | C7 H6 O3 | c1ccc(c(c1.... |
4 | 5WM3 | - | B5V | C17 H18 N5 O9 P | c1ccc(c(c1.... |
5 | 5WM7 | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
6 | 5WM6 | - | OOB | C17 H18 N5 O8 P | c1ccc(cc1).... |
7 | 5WM5 | - | B5Y | C18 H20 N5 O9 P | Cc1ccc(c(c.... |
8 | 5WM4 | - | B5M | C18 H20 N5 O9 P | Cc1cccc(c1.... |
9 | 1MDB | - | AMP DBH | n/a | n/a |
10 | 6IYK | Ki = 50 nM | B1U | C17 H17 N7 O9 S | c1ccc(c(c1.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | B1U | 1 | 1 |
2 | G5A | 0.645833 | 0.858696 |
3 | A5A | 0.626263 | 0.88764 |
4 | 8X1 | 0.623762 | 0.831579 |
5 | TSB | 0.623762 | 0.877778 |
6 | SSA | 0.62 | 0.858696 |
7 | 4YB | 0.618182 | 0.880435 |
8 | 52H | 0.613861 | 0.858696 |
9 | VMS | 0.613861 | 0.868132 |
10 | 54H | 0.613861 | 0.868132 |
11 | GSU | 0.609524 | 0.858696 |
12 | 53H | 0.607843 | 0.858696 |
13 | 5CA | 0.607843 | 0.858696 |
14 | NVA LMS | 0.605769 | 0.851064 |
15 | 8PZ | 0.601852 | 0.879121 |
16 | 5AS | 0.6 | 0.83871 |
17 | LSS | 0.596154 | 0.840426 |
18 | NSS | 0.596154 | 0.879121 |
19 | DSZ | 0.596154 | 0.858696 |
20 | KAA | 0.59434 | 0.831579 |
21 | P5A | 0.59434 | 0.822917 |
22 | LMS | 0.586957 | 0.886364 |
23 | YSA | 0.581818 | 0.879121 |
24 | QXP | 0.556604 | 0.826087 |
25 | WSA | 0.555556 | 0.888889 |
26 | 649 | 0.555556 | 0.842105 |
27 | SLU | 0.536 | 0.869565 |
28 | 3UK | 0.527273 | 0.777778 |
29 | 8Q2 | 0.525 | 0.851064 |
30 | AMP MG | 0.515464 | 0.741573 |
31 | CA0 | 0.509804 | 0.73913 |
32 | B5V | 0.508929 | 0.769231 |
33 | EU9 | 0.508333 | 0.787234 |
34 | AMP | 0.505155 | 0.733333 |
35 | A | 0.505155 | 0.733333 |
36 | QXG | 0.5 | 0.817204 |
37 | LEU LMS | 0.5 | 0.810526 |
38 | SON | 0.5 | 0.731183 |
39 | ADX | 0.495146 | 0.844444 |
40 | AOC | 0.494949 | 0.659341 |
41 | DLL | 0.491071 | 0.766667 |
42 | KG4 | 0.490385 | 0.73913 |
43 | ADP | 0.490196 | 0.736264 |
44 | A2D | 0.49 | 0.755556 |
45 | ABM | 0.49 | 0.717391 |
46 | 45A | 0.49 | 0.717391 |
47 | OOB | 0.486486 | 0.766667 |
48 | GAP | 0.485981 | 0.73913 |
49 | ADP MG | 0.485437 | 0.752809 |
50 | ADP BEF | 0.485437 | 0.752809 |
51 | SRA | 0.484848 | 0.758242 |
52 | AMP DBH | 0.483051 | 0.73913 |
53 | 9SN | 0.482759 | 0.744681 |
54 | 8LE | 0.481481 | 0.723404 |
55 | V2G | 0.481481 | 0.726316 |
56 | APC MG | 0.481132 | 0.736264 |
57 | AU1 | 0.480769 | 0.758242 |
58 | A12 | 0.480392 | 0.712766 |
59 | BA3 | 0.480392 | 0.755556 |
60 | AP2 | 0.480392 | 0.712766 |
61 | 5N5 | 0.478261 | 0.637363 |
62 | QA7 | 0.477477 | 0.723404 |
63 | B4P | 0.475728 | 0.755556 |
64 | AP5 | 0.475728 | 0.755556 |
65 | KOY | 0.47541 | 0.703297 |
66 | A6D | 0.473684 | 0.788889 |
67 | 9ZD | 0.473214 | 0.734043 |
68 | 9ZA | 0.473214 | 0.734043 |
69 | 5CD | 0.473118 | 0.644444 |
70 | RAB | 0.472527 | 0.655556 |
71 | ADN | 0.472527 | 0.655556 |
72 | XYA | 0.472527 | 0.655556 |
73 | AN2 | 0.471154 | 0.747253 |
74 | AT4 | 0.471154 | 0.75 |
75 | R2V | 0.469565 | 0.806452 |
76 | 3DH | 0.469388 | 0.641304 |
77 | 5AL | 0.46789 | 0.747253 |
78 | ATP MG | 0.46729 | 0.752809 |
79 | ADP PO3 | 0.46729 | 0.752809 |
80 | M33 | 0.466667 | 0.728261 |
81 | AHX | 0.464912 | 0.763441 |
82 | DAL AMP | 0.464286 | 0.747253 |
83 | A22 | 0.464286 | 0.747253 |
84 | 8LQ | 0.464286 | 0.731183 |
85 | ANP MG | 0.463636 | 0.786517 |
86 | BEF ADP | 0.462963 | 0.736264 |
87 | ATP | 0.462264 | 0.736264 |
88 | HEJ | 0.462264 | 0.736264 |
89 | 50T | 0.462264 | 0.709677 |
90 | ACP | 0.462264 | 0.72043 |
91 | H1Q | 0.462264 | 0.744444 |
92 | 5X8 | 0.462264 | 0.652174 |
93 | IXN | 0.459854 | 0.803922 |
94 | NAX | 0.459677 | 0.71134 |
95 | 8LH | 0.459459 | 0.731183 |
96 | SRP | 0.459459 | 0.731183 |
97 | V47 | 0.459459 | 0.666667 |
98 | ANP | 0.458716 | 0.758242 |
99 | APR | 0.457944 | 0.736264 |
100 | APC | 0.457944 | 0.712766 |
101 | PRX | 0.457944 | 0.702128 |
102 | 5FA | 0.457944 | 0.736264 |
103 | AR6 | 0.457944 | 0.736264 |
104 | AQP | 0.457944 | 0.736264 |
105 | A4D | 0.457447 | 0.655556 |
106 | FA5 | 0.453782 | 0.75 |
107 | B5M | 0.453782 | 0.76087 |
108 | AD9 | 0.453704 | 0.72043 |
109 | AGS | 0.453704 | 0.76087 |
110 | RBY | 0.453704 | 0.712766 |
111 | ADV | 0.453704 | 0.712766 |
112 | DTA | 0.453608 | 0.688889 |
113 | TXA | 0.452991 | 0.731183 |
114 | 9K8 | 0.452991 | 0.757576 |
115 | FYA | 0.452991 | 0.728261 |
116 | 00A | 0.452174 | 0.734043 |
117 | MAP | 0.451327 | 0.741935 |
118 | VO4 ADP | 0.45045 | 0.73913 |
119 | ALF ADP | 0.45045 | 0.705263 |
120 | ATF | 0.45045 | 0.712766 |
121 | OAD | 0.448276 | 0.73913 |
122 | 8QN | 0.447368 | 0.747253 |
123 | 25A | 0.447368 | 0.755556 |
124 | J7C | 0.446602 | 0.625 |
125 | ACQ | 0.445455 | 0.72043 |
126 | T99 | 0.445455 | 0.75 |
127 | TAT | 0.445455 | 0.75 |
128 | TXE | 0.444444 | 0.734043 |
129 | WAQ | 0.444444 | 0.715789 |
130 | PR8 | 0.444444 | 0.693878 |
131 | LAD | 0.444444 | 0.701031 |
132 | PAJ | 0.443478 | 0.701031 |
133 | AMO | 0.443478 | 0.731183 |
134 | 4AD | 0.443478 | 0.741935 |
135 | EP4 | 0.443299 | 0.610526 |
136 | GJV | 0.442308 | 0.628866 |
137 | NWW | 0.442105 | 0.606742 |
138 | B5Y | 0.441667 | 0.76087 |
139 | 6RE | 0.441176 | 0.635417 |
140 | ME8 | 0.440678 | 0.704082 |
141 | 1ZZ | 0.440678 | 0.686869 |
142 | NB8 | 0.440678 | 0.763441 |
143 | AR6 AR6 | 0.439024 | 0.755556 |
144 | M2T | 0.438776 | 0.648936 |
145 | XAH | 0.438017 | 0.739583 |
146 | MYR AMP | 0.436975 | 0.686869 |
147 | NEC | 0.436893 | 0.602151 |
148 | ADP BMA | 0.435897 | 0.73913 |
149 | 9X8 | 0.435897 | 0.741935 |
150 | DQV | 0.435484 | 0.766667 |
151 | K3E | 0.434426 | 0.659574 |
152 | MTA | 0.434343 | 0.641304 |
153 | 6YZ | 0.433628 | 0.72043 |
154 | S7M | 0.433628 | 0.632653 |
155 | A3N | 0.432692 | 0.617021 |
156 | ADQ | 0.431034 | 0.73913 |
157 | HQG | 0.429825 | 0.728261 |
158 | K3K | 0.429752 | 0.666667 |
159 | KMQ | 0.429752 | 0.712766 |
160 | NAD IBO | 0.429688 | 0.775281 |
161 | NAD TDB | 0.429688 | 0.775281 |
162 | 3OD | 0.428571 | 0.73913 |
163 | PTJ | 0.428571 | 0.708333 |
164 | BIS | 0.428571 | 0.697917 |
165 | ARG AMP | 0.427419 | 0.69697 |
166 | A5D | 0.427273 | 0.688889 |
167 | 6V0 | 0.425197 | 0.726316 |
168 | DND | 0.425197 | 0.769231 |
169 | 25L | 0.425 | 0.747253 |
170 | MAO | 0.424528 | 0.673469 |
171 | SAH | 0.423423 | 0.638298 |
172 | DSH | 0.423077 | 0.608247 |
173 | 4UV | 0.422764 | 0.741935 |
174 | OZV | 0.422414 | 0.736264 |
175 | 5SV | 0.422414 | 0.673469 |
176 | SFG | 0.422018 | 0.623656 |
177 | TYM | 0.421875 | 0.75 |
178 | SMM | 0.421053 | 0.63 |
179 | AHZ | 0.420635 | 0.721649 |
180 | LAQ | 0.420635 | 0.721649 |
181 | SAM | 0.419643 | 0.632653 |
182 | 7C5 | 0.419355 | 0.717391 |
183 | A1R | 0.418803 | 0.697917 |
184 | A3R | 0.418803 | 0.697917 |
185 | YLC | 0.418605 | 0.686869 |
186 | ATP A | 0.418033 | 0.764045 |
187 | ATP A A A | 0.418033 | 0.764045 |
188 | ZAS | 0.417476 | 0.692308 |
189 | YLP | 0.417323 | 0.673267 |
190 | LPA AMP | 0.417323 | 0.721649 |
191 | JB6 | 0.416667 | 0.752688 |
192 | CNA | 0.416667 | 0.769231 |
193 | 7MD | 0.416 | 0.704082 |
194 | JNT | 0.415254 | 0.72043 |
195 | EO7 | 0.415094 | 0.847826 |
196 | NAI | 0.414062 | 0.734043 |
197 | TXD | 0.414062 | 0.734043 |
198 | KY2 | 0.413793 | 0.6 |
199 | F2R | 0.413534 | 0.69 |
200 | KXW | 0.412698 | 0.612245 |
201 | TAD | 0.412698 | 0.71875 |
202 | IOT | 0.412214 | 0.683168 |
203 | NAJ PZO | 0.411765 | 0.744681 |
204 | A2P | 0.411215 | 0.722222 |
205 | ALF ADP 3PG | 0.410853 | 0.701031 |
206 | OMR | 0.410853 | 0.68 |
207 | SAI | 0.410714 | 0.614583 |
208 | NAD | 0.410448 | 0.786517 |
209 | AMP NAD | 0.410448 | 0.766667 |
210 | GEK | 0.410256 | 0.670213 |
211 | A3G | 0.409524 | 0.645161 |
212 | N5O | 0.409524 | 0.617021 |
213 | 3AM | 0.407767 | 0.703297 |
214 | YLB | 0.407692 | 0.673267 |
215 | V3L | 0.40708 | 0.736264 |
216 | KYB | 0.40678 | 0.6 |
217 | 48N | 0.40625 | 0.726316 |
218 | SXZ | 0.404959 | 0.616162 |
219 | 4UU | 0.404762 | 0.741935 |
220 | GA7 | 0.404762 | 0.712766 |
221 | A3D | 0.404412 | 0.777778 |
222 | A7D | 0.40367 | 0.645161 |
223 | EEM | 0.403509 | 0.6 |
224 | KYE | 0.403226 | 0.60396 |
225 | UP5 | 0.403101 | 0.741935 |
226 | ATR | 0.401786 | 0.714286 |
227 | KY5 | 0.401639 | 0.608247 |
228 | AF3 ADP 3PG | 0.4 | 0.701031 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 6iyk.bio2) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 6iyk.bio1) has 24 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6IJB | AMP | 31.7254 |