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- 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 | 2HL0 | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
2 | 2HKZ | - | SER | C3 H7 N O3 | C([C@@H](C.... |
3 | 4RRQ | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
4 | 4RRR | - | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
5 | 3PD2 | Kd = 3.4 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
6 | 3PD4 | Kd = 33.3 uM | A3G | C12 H17 N7 O4 | c1nc(c2c(n.... |
7 | 2HL1 | - | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
8 | 3PD3 | Kd = 36.2 uM | A3T | C14 H21 N7 O5 | C[C@H]([C@.... |
9 | 3PD5 | - | TSB | C14 H21 N7 O8 S | C[C@H]([C@.... |
10 | 4RRF | Kd = 239.2 uM | A3S | C13 H19 N7 O5 | c1nc(c2c(n.... |
11 | 4RRG | Kd = 1538.5 uM | 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 | A3S | 1 | 1 |
2 | A3T | 0.763158 | 0.953846 |
3 | D3Y | 0.743902 | 0.969697 |
4 | A3G | 0.716216 | 0.984615 |
5 | 3NZ | 0.701149 | 0.927536 |
6 | J4G | 0.626374 | 0.815789 |
7 | VRT | 0.574713 | 0.941176 |
8 | 2VA | 0.55814 | 0.925373 |
9 | SSA | 0.549451 | 0.771084 |
10 | RAB | 0.547945 | 0.953125 |
11 | ADN | 0.547945 | 0.953125 |
12 | XYA | 0.547945 | 0.953125 |
13 | SO8 | 0.539326 | 0.911765 |
14 | AHX | 0.536842 | 0.842105 |
15 | 6RE | 0.536585 | 0.847222 |
16 | NVA 2AD | 0.52809 | 0.927536 |
17 | A4D | 0.526316 | 0.923077 |
18 | 5CD | 0.526316 | 0.878788 |
19 | NWW | 0.526316 | 0.859375 |
20 | 5X8 | 0.522727 | 0.910448 |
21 | SRP | 0.516129 | 0.851351 |
22 | 7D7 | 0.513514 | 0.835821 |
23 | 5N5 | 0.513158 | 0.923077 |
24 | EEM | 0.51087 | 0.813333 |
25 | 0UM | 0.510417 | 0.849315 |
26 | AMP | 0.506024 | 0.808219 |
27 | A | 0.506024 | 0.808219 |
28 | J7C | 0.505882 | 0.859155 |
29 | SFG | 0.505618 | 0.895522 |
30 | 5CA | 0.505263 | 0.771084 |
31 | DTA | 0.5 | 0.828571 |
32 | GJV | 0.5 | 0.835616 |
33 | M2T | 0.5 | 0.794521 |
34 | LSS | 0.494845 | 0.712644 |
35 | SA8 | 0.494505 | 0.835616 |
36 | N5O | 0.494118 | 0.939394 |
37 | NEC | 0.494118 | 0.865672 |
38 | 3AM | 0.493976 | 0.794521 |
39 | GLU GMC | 0.489583 | 0.876712 |
40 | 53H | 0.489583 | 0.689655 |
41 | A5A | 0.489362 | 0.714286 |
42 | SAI | 0.48913 | 0.871429 |
43 | SAH | 0.48913 | 0.884058 |
44 | 7D5 | 0.487805 | 0.75 |
45 | EP4 | 0.4875 | 0.816901 |
46 | S7M | 0.484211 | 0.813333 |
47 | SAM | 0.483871 | 0.813333 |
48 | N5A | 0.482759 | 0.909091 |
49 | AMP MG | 0.482353 | 0.819444 |
50 | 3DH | 0.481928 | 0.84058 |
51 | NWQ | 0.481928 | 0.833333 |
52 | 5AD | 0.48 | 0.815385 |
53 | DSZ | 0.479592 | 0.75 |
54 | 54H | 0.479167 | 0.697674 |
55 | VMS | 0.479167 | 0.697674 |
56 | 5AL | 0.478723 | 0.8 |
57 | CA0 | 0.477778 | 0.813333 |
58 | A3P | 0.477273 | 0.783784 |
59 | MTA | 0.47561 | 0.84058 |
60 | NB8 | 0.475248 | 0.818182 |
61 | Y3J | 0.474359 | 0.791045 |
62 | QA7 | 0.474227 | 0.769231 |
63 | TSB | 0.474227 | 0.72619 |
64 | KG4 | 0.472527 | 0.813333 |
65 | ADP | 0.47191 | 0.810811 |
66 | A2D | 0.471264 | 0.810811 |
67 | ABM | 0.471264 | 0.786667 |
68 | 45A | 0.471264 | 0.786667 |
69 | LMS | 0.470588 | 0.710843 |
70 | QQY | 0.470588 | 0.736842 |
71 | ZAS | 0.470588 | 0.830986 |
72 | SMM | 0.46875 | 0.782051 |
73 | 8LH | 0.46875 | 0.802632 |
74 | SON | 0.466667 | 0.802632 |
75 | AN2 | 0.466667 | 0.8 |
76 | KAA | 0.465347 | 0.724138 |
77 | GSU | 0.465347 | 0.729412 |
78 | OVE | 0.465116 | 0.776316 |
79 | SRA | 0.465116 | 0.766234 |
80 | AMO | 0.464646 | 0.851351 |
81 | 2AM | 0.464286 | 0.808219 |
82 | 52H | 0.463918 | 0.689655 |
83 | V2G | 0.463158 | 0.794872 |
84 | HZ2 | 0.462963 | 0.888889 |
85 | AU1 | 0.461538 | 0.789474 |
86 | A12 | 0.460674 | 0.802632 |
87 | BA3 | 0.460674 | 0.810811 |
88 | AP2 | 0.460674 | 0.802632 |
89 | QQX | 0.458824 | 0.727273 |
90 | KL2 | 0.457831 | 0.756757 |
91 | G5A | 0.457447 | 0.75 |
92 | XAH | 0.457143 | 0.7875 |
93 | KYE | 0.457143 | 0.815789 |
94 | YSA | 0.457143 | 0.729412 |
95 | ACP | 0.456522 | 0.813333 |
96 | ATP | 0.456522 | 0.810811 |
97 | HEJ | 0.456522 | 0.810811 |
98 | B4P | 0.455556 | 0.810811 |
99 | AP5 | 0.455556 | 0.810811 |
100 | 5AS | 0.455556 | 0.689655 |
101 | 9ZA | 0.454545 | 0.759494 |
102 | 9ZD | 0.454545 | 0.759494 |
103 | HY8 | 0.454545 | 0.888889 |
104 | 8QN | 0.454545 | 0.8 |
105 | A3N | 0.454545 | 0.882353 |
106 | ACK | 0.453488 | 0.777778 |
107 | ACQ | 0.452632 | 0.813333 |
108 | GAP | 0.452632 | 0.813333 |
109 | AQP | 0.451613 | 0.810811 |
110 | 5FA | 0.451613 | 0.810811 |
111 | APC | 0.451613 | 0.802632 |
112 | LAD | 0.45098 | 0.807692 |
113 | AT4 | 0.450549 | 0.779221 |
114 | ADP MG | 0.450549 | 0.808219 |
115 | A7D | 0.450549 | 0.897059 |
116 | ADP BEF | 0.450549 | 0.808219 |
117 | NSS | 0.45 | 0.75 |
118 | 3AD | 0.45 | 0.9375 |
119 | PAJ | 0.45 | 0.78481 |
120 | 7D3 | 0.449438 | 0.753247 |
121 | S4M | 0.449438 | 0.782051 |
122 | 8LE | 0.447917 | 0.769231 |
123 | PAP | 0.446809 | 0.797297 |
124 | ME8 | 0.446602 | 0.765432 |
125 | M33 | 0.445652 | 0.8 |
126 | MHZ | 0.445652 | 0.772152 |
127 | ADX | 0.445652 | 0.731707 |
128 | NVA LMS | 0.445545 | 0.704545 |
129 | DLL | 0.445545 | 0.8 |
130 | 62X | 0.445545 | 0.782051 |
131 | ARG AMP | 0.444444 | 0.777778 |
132 | 7MD | 0.444444 | 0.810127 |
133 | 8LQ | 0.444444 | 0.802632 |
134 | A2P | 0.444444 | 0.77027 |
135 | DAL AMP | 0.444444 | 0.8 |
136 | ATF | 0.443299 | 0.779221 |
137 | AOC | 0.443182 | 0.867647 |
138 | DSH | 0.443182 | 0.859155 |
139 | BEF ADP | 0.442105 | 0.786667 |
140 | K15 | 0.441176 | 0.802632 |
141 | 50T | 0.44086 | 0.8 |
142 | QXP | 0.44 | 0.73494 |
143 | 6YZ | 0.438776 | 0.813333 |
144 | T99 | 0.4375 | 0.779221 |
145 | TAT | 0.4375 | 0.779221 |
146 | ANP | 0.4375 | 0.789474 |
147 | R2V | 0.436893 | 0.73494 |
148 | NWZ | 0.43617 | 0.859155 |
149 | PRX | 0.43617 | 0.766234 |
150 | 2A5 | 0.43617 | 0.789474 |
151 | APR | 0.43617 | 0.810811 |
152 | AR6 | 0.43617 | 0.810811 |
153 | 4AD | 0.435644 | 0.84 |
154 | HQG | 0.434343 | 0.8 |
155 | FA5 | 0.433962 | 0.826667 |
156 | PPS | 0.43299 | 0.710843 |
157 | FYA | 0.432692 | 0.824324 |
158 | PTJ | 0.432692 | 0.75 |
159 | TXA | 0.432692 | 0.802632 |
160 | YLP | 0.432432 | 0.768293 |
161 | 3D1 | 0.432099 | 0.924242 |
162 | 3L1 | 0.432099 | 0.924242 |
163 | AGS | 0.431579 | 0.769231 |
164 | APC MG | 0.431579 | 0.786667 |
165 | ATP MG | 0.431579 | 0.808219 |
166 | ADV | 0.431579 | 0.802632 |
167 | ADP PO3 | 0.431579 | 0.808219 |
168 | AD9 | 0.431579 | 0.789474 |
169 | RBY | 0.431579 | 0.802632 |
170 | JNT | 0.431373 | 0.837838 |
171 | 7D4 | 0.430108 | 0.753247 |
172 | 8X1 | 0.43 | 0.724138 |
173 | MAO | 0.428571 | 0.772152 |
174 | ANP MG | 0.428571 | 0.776316 |
175 | KB1 | 0.428571 | 0.824324 |
176 | KXW | 0.427273 | 0.861111 |
177 | KH3 | 0.427273 | 0.815789 |
178 | QXG | 0.427184 | 0.72619 |
179 | LEU LMS | 0.427184 | 0.72093 |
180 | OOB | 0.425743 | 0.8 |
181 | GEK | 0.425743 | 0.847222 |
182 | H1Q | 0.425532 | 0.797297 |
183 | WSA | 0.424779 | 0.738095 |
184 | V47 | 0.424242 | 0.852941 |
185 | WAQ | 0.423077 | 0.782051 |
186 | NX8 | 0.42268 | 0.873239 |
187 | V3L | 0.42268 | 0.786667 |
188 | ADQ | 0.421569 | 0.813333 |
189 | A1R | 0.421569 | 0.828947 |
190 | KYB | 0.421569 | 0.813333 |
191 | YLC | 0.421053 | 0.7875 |
192 | 0XU | 0.421053 | 0.867647 |
193 | YLB | 0.421053 | 0.768293 |
194 | 8PZ | 0.420561 | 0.75 |
195 | 48N | 0.419643 | 0.794872 |
196 | SXZ | 0.419048 | 0.813333 |
197 | CC5 | 0.417722 | 0.921875 |
198 | 00A | 0.417476 | 0.759494 |
199 | ATR | 0.416667 | 0.783784 |
200 | A5D | 0.416667 | 0.828571 |
201 | MAP | 0.415842 | 0.769231 |
202 | A22 | 0.415842 | 0.8 |
203 | KY2 | 0.415842 | 0.813333 |
204 | F2R | 0.415254 | 0.790123 |
205 | ALF ADP | 0.414141 | 0.746835 |
206 | VO4 ADP | 0.414141 | 0.766234 |
207 | ADP BMA | 0.413462 | 0.813333 |
208 | 3UK | 0.413462 | 0.789474 |
209 | OAD | 0.413462 | 0.813333 |
210 | 25A | 0.411765 | 0.786667 |
211 | CUU | 0.410526 | 0.810811 |
212 | YLA | 0.410256 | 0.768293 |
213 | P5A | 0.409524 | 0.715909 |
214 | B5V | 0.409524 | 0.779221 |
215 | PR8 | 0.409524 | 0.797468 |
216 | SFB | 0.408696 | 0.744186 |
217 | B5M | 0.407407 | 0.769231 |
218 | AYB | 0.40678 | 0.759036 |
219 | 3OD | 0.40566 | 0.813333 |
220 | 9K8 | 0.40566 | 0.666667 |
221 | 1ZZ | 0.40566 | 0.722892 |
222 | 5F1 | 0.404762 | 0.823529 |
223 | RP1 | 0.404494 | 0.74026 |
224 | SP1 | 0.404494 | 0.74026 |
225 | AAT | 0.40404 | 0.835616 |
226 | EU9 | 0.403509 | 0.73494 |
227 | MYR AMP | 0.401869 | 0.722892 |
228 | DQV | 0.401786 | 0.824324 |
229 | TYM | 0.4 | 0.826667 |
230 | 9X8 | 0.4 | 0.769231 |
231 | A6D | 0.4 | 0.734177 |
232 | AV2 | 0.4 | 0.74026 |
This union binding pocket(no: 1) in the query (biounit: 3pd2.bio1) has 46 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3pd2.bio1) has 46 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |