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No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 6 families. | |||||
1 | 4RRK | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
2 | 4RR7 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
3 | 4RRH | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
4 | 4RR8 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
5 | 4RRD | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
6 | 4RRC | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
7 | 4RRL | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
8 | 4RR9 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
9 | 4RR6 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
10 | 4RRA | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
11 | 4RRB | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
12 | 4RRI | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
13 | 4RRJ | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
14 | 4RRM | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 4RRK | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
2 | 4RR7 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
3 | 4RRH | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
4 | 4RR8 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
5 | 4RRD | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
6 | 4RRC | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
7 | 4RRL | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
8 | 4RR9 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
9 | 4RR6 | Kd = 1 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
10 | 4RRA | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
11 | 4RRB | Kd = 13.4 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
12 | 4RRI | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
13 | 4RRJ | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
14 | 4RRM | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
15 | 2HL0 | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
16 | 2HKZ | - | SER | C3 H7 N O3 | C([C@@H](C.... |
17 | 4RRQ | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
18 | 4RRR | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
19 | 3PD2 | Kd = 3.4 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
20 | 3PD4 | Kd = 33.3 uM | A3G | C12 H17 N7 O4 | c1nc(c2c(n.... |
21 | 2HL1 | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
22 | 3PD3 | Kd = 36.2 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
23 | 3PD5 | - | TSB | C14 H21 N7 O8 S | C[C@H]([C@.... |
24 | 4RRF | Kd = 239.2 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
25 | 4RRG | Kd = 1538.5 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | A3T | 1 | 1 |
2 | A3S | 0.763158 | 0.953846 |
3 | A3G | 0.697368 | 0.939394 |
4 | D3Y | 0.666667 | 0.925373 |
5 | 3NZ | 0.648352 | 0.913043 |
6 | 2VA | 0.619048 | 0.969231 |
7 | SO8 | 0.597701 | 0.954545 |
8 | TSB | 0.576087 | 0.756098 |
9 | J4G | 0.5625 | 0.779221 |
10 | VRT | 0.544444 | 0.926471 |
11 | 8QN | 0.536842 | 0.835616 |
12 | NVA 2AD | 0.533333 | 0.913043 |
13 | RAB | 0.533333 | 0.968254 |
14 | XYA | 0.533333 | 0.968254 |
15 | ADN | 0.533333 | 0.968254 |
16 | NWW | 0.532468 | 0.873016 |
17 | 6RE | 0.52381 | 0.808219 |
18 | NEC | 0.517647 | 0.907692 |
19 | VMS | 0.515789 | 0.72619 |
20 | 54H | 0.515789 | 0.72619 |
21 | A4D | 0.512821 | 0.9375 |
22 | 5CD | 0.512821 | 0.892308 |
23 | J7C | 0.511628 | 0.819444 |
24 | A5A | 0.510638 | 0.743902 |
25 | GLU GMC | 0.510417 | 0.863014 |
26 | NWQ | 0.506024 | 0.875 |
27 | N5O | 0.5 | 0.895522 |
28 | 5AL | 0.5 | 0.835616 |
29 | 5N5 | 0.5 | 0.9375 |
30 | 7D7 | 0.5 | 0.848485 |
31 | QA7 | 0.494845 | 0.802632 |
32 | 5X8 | 0.494505 | 0.867647 |
33 | A | 0.494118 | 0.819444 |
34 | AMP | 0.494118 | 0.819444 |
35 | EP4 | 0.493827 | 0.855072 |
36 | GJV | 0.488636 | 0.797297 |
37 | N5A | 0.488636 | 0.865672 |
38 | 3DH | 0.488095 | 0.880597 |
39 | M2T | 0.487805 | 0.830986 |
40 | DTA | 0.487805 | 0.84058 |
41 | 5AD | 0.486842 | 0.857143 |
42 | LSS | 0.484848 | 0.701149 |
43 | 52H | 0.484536 | 0.717647 |
44 | EEM | 0.484211 | 0.8 |
45 | SA8 | 0.483871 | 0.821918 |
46 | 3AM | 0.482353 | 0.805556 |
47 | MTA | 0.481928 | 0.880597 |
48 | TXA | 0.480392 | 0.837838 |
49 | 8LQ | 0.479592 | 0.813333 |
50 | 53H | 0.479592 | 0.717647 |
51 | SFG | 0.478261 | 0.852941 |
52 | 45A | 0.477273 | 0.821918 |
53 | ABM | 0.477273 | 0.821918 |
54 | 7D5 | 0.47619 | 0.76 |
55 | 9ZA | 0.474747 | 0.792208 |
56 | 9ZD | 0.474747 | 0.792208 |
57 | 8LH | 0.474227 | 0.837838 |
58 | SSA | 0.474227 | 0.738095 |
59 | S7M | 0.474227 | 0.8 |
60 | SAM | 0.473684 | 0.8 |
61 | AMP MG | 0.471264 | 0.830986 |
62 | PAJ | 0.47 | 0.818182 |
63 | 0UM | 0.47 | 0.835616 |
64 | CA0 | 0.467391 | 0.824324 |
65 | BA3 | 0.466667 | 0.821918 |
66 | A3P | 0.466667 | 0.794521 |
67 | AHX | 0.465347 | 0.805195 |
68 | 5CA | 0.464646 | 0.738095 |
69 | DAL AMP | 0.464646 | 0.835616 |
70 | SAI | 0.463158 | 0.830986 |
71 | SAH | 0.463158 | 0.842857 |
72 | Y3J | 0.4625 | 0.80303 |
73 | KG4 | 0.462366 | 0.824324 |
74 | ADP | 0.461538 | 0.821918 |
75 | B4P | 0.461538 | 0.821918 |
76 | AP5 | 0.461538 | 0.821918 |
77 | 5AS | 0.461538 | 0.717647 |
78 | A2D | 0.460674 | 0.821918 |
79 | ZAS | 0.45977 | 0.816901 |
80 | LMS | 0.45977 | 0.719512 |
81 | SRP | 0.459184 | 0.813333 |
82 | SMM | 0.459184 | 0.769231 |
83 | AQP | 0.457447 | 0.821918 |
84 | 5FA | 0.457447 | 0.821918 |
85 | SON | 0.456522 | 0.789474 |
86 | AN2 | 0.456522 | 0.810811 |
87 | S4M | 0.455556 | 0.769231 |
88 | DSZ | 0.455446 | 0.717647 |
89 | OVE | 0.454545 | 0.786667 |
90 | SRA | 0.454545 | 0.776316 |
91 | 8LE | 0.453608 | 0.802632 |
92 | V2G | 0.453608 | 0.782051 |
93 | 2AM | 0.453488 | 0.819444 |
94 | PTJ | 0.451923 | 0.782051 |
95 | NB8 | 0.451923 | 0.782051 |
96 | M33 | 0.451613 | 0.835616 |
97 | MHZ | 0.451613 | 0.759494 |
98 | AU1 | 0.451613 | 0.8 |
99 | NVA LMS | 0.45098 | 0.693182 |
100 | A12 | 0.450549 | 0.789474 |
101 | AP2 | 0.450549 | 0.789474 |
102 | 48N | 0.45045 | 0.805195 |
103 | QQX | 0.448276 | 0.736842 |
104 | G5A | 0.447917 | 0.717647 |
105 | ATP | 0.446809 | 0.821918 |
106 | ACP | 0.446809 | 0.8 |
107 | HEJ | 0.446809 | 0.821918 |
108 | LEU LMS | 0.446602 | 0.709302 |
109 | A3N | 0.444444 | 0.895522 |
110 | GAP | 0.443299 | 0.824324 |
111 | ACQ | 0.443299 | 0.8 |
112 | GSU | 0.442308 | 0.697674 |
113 | KAA | 0.442308 | 0.693182 |
114 | NWZ | 0.442105 | 0.819444 |
115 | 2A5 | 0.442105 | 0.776316 |
116 | APC | 0.442105 | 0.789474 |
117 | PRX | 0.442105 | 0.8 |
118 | HZ2 | 0.441441 | 0.849315 |
119 | AMO | 0.441176 | 0.813333 |
120 | NSS | 0.441176 | 0.717647 |
121 | A7D | 0.44086 | 0.882353 |
122 | AT4 | 0.44086 | 0.789474 |
123 | ADP BEF | 0.44086 | 0.819444 |
124 | ADP MG | 0.44086 | 0.819444 |
125 | 7D3 | 0.43956 | 0.763158 |
126 | 3AD | 0.439024 | 0.921875 |
127 | SXZ | 0.438095 | 0.8 |
128 | ME8 | 0.438095 | 0.753086 |
129 | PAP | 0.4375 | 0.808219 |
130 | 62X | 0.436893 | 0.769231 |
131 | ADX | 0.43617 | 0.740741 |
132 | YSA | 0.435185 | 0.697674 |
133 | XAH | 0.435185 | 0.753086 |
134 | KYE | 0.435185 | 0.779221 |
135 | A2P | 0.434783 | 0.780822 |
136 | MAO | 0.434783 | 0.759494 |
137 | HY8 | 0.433628 | 0.849315 |
138 | DSH | 0.433333 | 0.819444 |
139 | AOC | 0.433333 | 0.880597 |
140 | K15 | 0.432692 | 0.789474 |
141 | 50T | 0.431579 | 0.810811 |
142 | QXP | 0.431373 | 0.743902 |
143 | KL2 | 0.430233 | 0.767123 |
144 | 6YZ | 0.43 | 0.8 |
145 | V47 | 0.43 | 0.865672 |
146 | T99 | 0.428571 | 0.789474 |
147 | R2V | 0.428571 | 0.743902 |
148 | NX8 | 0.428571 | 0.833333 |
149 | TAT | 0.428571 | 0.789474 |
150 | LAD | 0.428571 | 0.772152 |
151 | ANP | 0.428571 | 0.8 |
152 | 4AD | 0.427184 | 0.802632 |
153 | AR6 | 0.427083 | 0.821918 |
154 | APR | 0.427083 | 0.821918 |
155 | QQY | 0.426966 | 0.746667 |
156 | ACK | 0.426966 | 0.788732 |
157 | YLP | 0.424779 | 0.756098 |
158 | 9K8 | 0.424528 | 0.693182 |
159 | FYA | 0.424528 | 0.786667 |
160 | PPS | 0.424242 | 0.719512 |
161 | 7MD | 0.423423 | 0.775 |
162 | DLL | 0.423077 | 0.810811 |
163 | JNT | 0.423077 | 0.824324 |
164 | AD9 | 0.42268 | 0.8 |
165 | AGS | 0.42268 | 0.779221 |
166 | RBY | 0.42268 | 0.789474 |
167 | ADP PO3 | 0.42268 | 0.819444 |
168 | ADV | 0.42268 | 0.789474 |
169 | ATP MG | 0.42268 | 0.819444 |
170 | APC MG | 0.42268 | 0.797297 |
171 | 3D1 | 0.421687 | 0.880597 |
172 | 3L1 | 0.421687 | 0.880597 |
173 | 8X1 | 0.421569 | 0.693182 |
174 | 7D4 | 0.421053 | 0.763158 |
175 | KB1 | 0.420561 | 0.786667 |
176 | ANP MG | 0.42 | 0.786667 |
177 | KH3 | 0.419643 | 0.802632 |
178 | OAD | 0.419048 | 0.849315 |
179 | QXG | 0.419048 | 0.73494 |
180 | BEF ADP | 0.418367 | 0.797297 |
181 | OOB | 0.417476 | 0.810811 |
182 | GEK | 0.417476 | 0.808219 |
183 | H1Q | 0.416667 | 0.808219 |
184 | CUU | 0.416667 | 0.797297 |
185 | YLC | 0.413793 | 0.775 |
186 | YLB | 0.413793 | 0.756098 |
187 | A1R | 0.413462 | 0.792208 |
188 | KYB | 0.413462 | 0.776316 |
189 | FA5 | 0.412844 | 0.789474 |
190 | 8PZ | 0.412844 | 0.717647 |
191 | HQG | 0.411765 | 0.810811 |
192 | 1ZZ | 0.411215 | 0.753086 |
193 | 3OD | 0.411215 | 0.849315 |
194 | JB6 | 0.411215 | 0.746835 |
195 | ARG AMP | 0.410714 | 0.743902 |
196 | 00A | 0.409524 | 0.769231 |
197 | J7V | 0.409449 | 0.729412 |
198 | F2R | 0.408333 | 0.756098 |
199 | A5D | 0.408163 | 0.84058 |
200 | ATR | 0.408163 | 0.794521 |
201 | MAP | 0.407767 | 0.779221 |
202 | KY2 | 0.407767 | 0.776316 |
203 | A22 | 0.407767 | 0.810811 |
204 | CC5 | 0.407407 | 0.90625 |
205 | MYR AMP | 0.407407 | 0.753086 |
206 | KXW | 0.40708 | 0.821918 |
207 | VO4 ADP | 0.405941 | 0.776316 |
208 | ATF | 0.405941 | 0.789474 |
209 | ALF ADP | 0.405941 | 0.75641 |
210 | 3UK | 0.40566 | 0.8 |
211 | 9X8 | 0.40566 | 0.802632 |
212 | WSA | 0.405172 | 0.705882 |
213 | COD | 0.404959 | 0.75 |
214 | 25A | 0.403846 | 0.797297 |
215 | 5SV | 0.403846 | 0.759494 |
216 | ETB | 0.403226 | 0.75 |
217 | DCA | 0.403226 | 0.741176 |
218 | P5A | 0.401869 | 0.685393 |
219 | WAQ | 0.401869 | 0.769231 |
220 | B5V | 0.401869 | 0.789474 |
221 | PR8 | 0.401869 | 0.7625 |
222 | 7MC | 0.401709 | 0.777778 |
223 | V3L | 0.4 | 0.797297 |
224 | 3AT | 0.4 | 0.797297 |
225 | AYB | 0.4 | 0.746988 |
226 | B5Y | 0.4 | 0.802632 |
227 | B5M | 0.4 | 0.802632 |
228 | ADQ | 0.4 | 0.824324 |
229 | A3R | 0.4 | 0.792208 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | EV7 | 0.8552 |
This union binding pocket(no: 1) in the query (biounit: 4rr7.bio1) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4rr7.bio1) has 22 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |