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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 1 families. | |||||
1 | 4WDD | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 4WFR | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
3 | 2YPH | - | QQY | C10 H12 N5 O5 P S | c1nc(c2c(n.... |
4 | 2YP0 | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
5 | 3ZBS | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
6 | 2YDB | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 2Y1P | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
8 | 4WDB | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
9 | 3ZBR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
10 | 2XMI | - | FLC | C6 H5 O7 | C(C(=O)[O-.... |
11 | 2YPE | - | ACK | C10 H12 N5 O6 P | c1nc(c2c(n.... |
12 | 4WDG | - | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
13 | 2YQ9 | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
14 | 4WCA | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
15 | 4WDA | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
16 | 2YOZ | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
17 | 2YDD | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
18 | 4WDF | - | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
19 | 2YPC | - | QQX | C10 H12 N5 O5 P S | c1nc(c2c(n.... |
20 | 3ZBZ | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1 families. | |||||
1 | 4WDD | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
2 | 4WFR | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
3 | 2YPH | - | QQY | C10 H12 N5 O5 P S | c1nc(c2c(n.... |
4 | 2YP0 | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
5 | 3ZBS | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
6 | 2YDB | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
7 | 2Y1P | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
8 | 4WDB | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
9 | 3ZBR | - | NAP | C21 H28 N7 O17 P3 | c1cc(c[n+].... |
10 | 2XMI | - | FLC | C6 H5 O7 | C(C(=O)[O-.... |
11 | 2YPE | - | ACK | C10 H12 N5 O6 P | c1nc(c2c(n.... |
12 | 4WDG | - | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
13 | 2YQ9 | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
14 | 4WCA | - | CIT | C6 H8 O7 | C(C(=O)O)C.... |
15 | 4WDA | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
16 | 2YOZ | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
17 | 2YDD | - | 2AM | C10 H14 N5 O7 P | c1nc(c2c(n.... |
18 | 4WDF | - | A2P | C10 H15 N5 O10 P2 | c1nc(c2c(n.... |
19 | 2YPC | - | QQX | C10 H12 N5 O5 P S | c1nc(c2c(n.... |
20 | 3ZBZ | - | OVE | C10 H14 N5 O6 P S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | OVE | 1 | 1 |
2 | 2AM | 0.828125 | 0.957747 |
3 | A2P | 0.675676 | 0.916667 |
4 | ATR | 0.625 | 0.930556 |
5 | 3AM | 0.616438 | 0.916667 |
6 | A2R | 0.581395 | 0.893333 |
7 | A22 | 0.574713 | 0.893333 |
8 | RAB | 0.573529 | 0.808219 |
9 | XYA | 0.573529 | 0.808219 |
10 | ADN | 0.573529 | 0.808219 |
11 | A3P | 0.56962 | 0.90411 |
12 | 25A | 0.568182 | 0.88 |
13 | 7D5 | 0.567568 | 0.866667 |
14 | A | 0.565789 | 0.90411 |
15 | AMP | 0.565789 | 0.90411 |
16 | AT4 | 0.555556 | 0.945946 |
17 | V3L | 0.552941 | 0.88 |
18 | NA7 | 0.549451 | 0.87013 |
19 | 7D7 | 0.536232 | 0.733333 |
20 | 25L | 0.531915 | 0.893333 |
21 | PAP | 0.529412 | 0.917808 |
22 | A4D | 0.527778 | 0.808219 |
23 | A2D | 0.525 | 0.88 |
24 | ABM | 0.525 | 0.855263 |
25 | 45A | 0.525 | 0.855263 |
26 | ADP | 0.52439 | 0.905405 |
27 | SRA | 0.518987 | 0.932432 |
28 | AMP MG | 0.518987 | 0.864865 |
29 | 7D3 | 0.518519 | 0.868421 |
30 | AN2 | 0.518072 | 0.893333 |
31 | 2A5 | 0.517647 | 0.881579 |
32 | TAT | 0.517241 | 0.945946 |
33 | T99 | 0.517241 | 0.945946 |
34 | PO4 PO4 A A A A PO4 | 0.516129 | 0.864865 |
35 | 5N5 | 0.513889 | 0.783784 |
36 | A12 | 0.512195 | 0.87013 |
37 | BA3 | 0.512195 | 0.88 |
38 | AP2 | 0.512195 | 0.87013 |
39 | AGS | 0.511628 | 0.933333 |
40 | PPS | 0.511364 | 0.8625 |
41 | 5CD | 0.506849 | 0.746667 |
42 | NWW | 0.506849 | 0.726027 |
43 | LMS | 0.506329 | 0.795181 |
44 | B4P | 0.506024 | 0.88 |
45 | AP5 | 0.506024 | 0.88 |
46 | ATP | 0.505882 | 0.905405 |
47 | HEJ | 0.505882 | 0.905405 |
48 | 5FA | 0.5 | 0.905405 |
49 | SON | 0.5 | 0.846154 |
50 | 101 | 0.5 | 0.866667 |
51 | APC | 0.5 | 0.87013 |
52 | AQP | 0.5 | 0.905405 |
53 | M33 | 0.494118 | 0.868421 |
54 | ADX | 0.494118 | 0.839506 |
55 | 7D4 | 0.494118 | 0.868421 |
56 | AU1 | 0.494118 | 0.881579 |
57 | CA0 | 0.494118 | 0.857143 |
58 | A3G | 0.493827 | 0.766234 |
59 | 50T | 0.488372 | 0.893333 |
60 | ACP | 0.488372 | 0.881579 |
61 | KG4 | 0.488372 | 0.857143 |
62 | QQY | 0.4875 | 0.90411 |
63 | EP4 | 0.486842 | 0.7 |
64 | ACQ | 0.483146 | 0.881579 |
65 | AR6 | 0.482759 | 0.88 |
66 | APR | 0.482759 | 0.88 |
67 | PRX | 0.482759 | 0.833333 |
68 | ADP BEF | 0.482353 | 0.853333 |
69 | ADP MG | 0.482353 | 0.853333 |
70 | M2T | 0.480519 | 0.703704 |
71 | DTA | 0.480519 | 0.776316 |
72 | J4G | 0.479167 | 0.835443 |
73 | 5AD | 0.478873 | 0.712329 |
74 | ADQ | 0.478723 | 0.881579 |
75 | HQG | 0.478261 | 0.893333 |
76 | AD9 | 0.477273 | 0.881579 |
77 | RBY | 0.477273 | 0.846154 |
78 | ADV | 0.477273 | 0.846154 |
79 | 9BG | 0.477064 | 0.860759 |
80 | N5O | 0.47561 | 0.753247 |
81 | NEC | 0.47561 | 0.736842 |
82 | MTA | 0.474359 | 0.74026 |
83 | KL2 | 0.474359 | 0.851351 |
84 | ATF | 0.472527 | 0.87013 |
85 | CUU | 0.471264 | 0.905405 |
86 | ACK | 0.469136 | 0.875 |
87 | 9X8 | 0.46875 | 0.883117 |
88 | OAD | 0.46875 | 0.857143 |
89 | ADP BMA | 0.46875 | 0.857143 |
90 | 6YZ | 0.467391 | 0.881579 |
91 | ANP | 0.466667 | 0.881579 |
92 | 3AD | 0.466667 | 0.794521 |
93 | A3S | 0.465116 | 0.776316 |
94 | N5A | 0.464286 | 0.727273 |
95 | 6RE | 0.463415 | 0.728395 |
96 | NWQ | 0.4625 | 0.706667 |
97 | 3DH | 0.4625 | 0.74026 |
98 | 5AL | 0.461538 | 0.844156 |
99 | V2G | 0.461538 | 0.8375 |
100 | 8LE | 0.461538 | 0.8125 |
101 | ATP MG | 0.460674 | 0.853333 |
102 | ADP PO3 | 0.460674 | 0.853333 |
103 | APC MG | 0.460674 | 0.831169 |
104 | KMQ | 0.46 | 0.846154 |
105 | NPW | 0.458716 | 0.807229 |
106 | NDP | 0.458716 | 0.8375 |
107 | DA | 0.457831 | 0.866667 |
108 | D5M | 0.457831 | 0.866667 |
109 | AOC | 0.457831 | 0.763158 |
110 | QQX | 0.45679 | 0.891892 |
111 | AV2 | 0.456522 | 0.88 |
112 | ANP MG | 0.456522 | 0.844156 |
113 | BEF ADP | 0.455556 | 0.831169 |
114 | 5X8 | 0.454545 | 0.730769 |
115 | 2VA | 0.454545 | 0.766234 |
116 | TXP | 0.454545 | 0.8375 |
117 | A3T | 0.454545 | 0.786667 |
118 | NZQ | 0.454545 | 0.82716 |
119 | 5AS | 0.453488 | 0.770115 |
120 | Y3J | 0.453333 | 0.693333 |
121 | 9ZA | 0.452632 | 0.825 |
122 | 5SV | 0.452632 | 0.792683 |
123 | OZV | 0.452632 | 0.88 |
124 | 9ZD | 0.452632 | 0.825 |
125 | J7C | 0.452381 | 0.7375 |
126 | CC5 | 0.452055 | 0.756757 |
127 | 8LH | 0.451613 | 0.846154 |
128 | SRP | 0.451613 | 0.846154 |
129 | ZAS | 0.451219 | 0.7125 |
130 | 103 | 0.451219 | 0.802632 |
131 | GAP | 0.450549 | 0.833333 |
132 | 3AT | 0.450549 | 0.905405 |
133 | NJP | 0.45045 | 0.858974 |
134 | ODP | 0.45045 | 0.82716 |
135 | 3D1 | 0.447368 | 0.763158 |
136 | 3L1 | 0.447368 | 0.763158 |
137 | S4M | 0.447059 | 0.659091 |
138 | GJV | 0.447059 | 0.719512 |
139 | XNP | 0.446429 | 0.817073 |
140 | NVA 2AD | 0.444444 | 0.728395 |
141 | FYA | 0.444444 | 0.844156 |
142 | JB6 | 0.444444 | 0.871795 |
143 | MAP | 0.442105 | 0.858974 |
144 | QA7 | 0.442105 | 0.8125 |
145 | 8LQ | 0.442105 | 0.822785 |
146 | MAO | 0.44186 | 0.709302 |
147 | LQJ | 0.441176 | 0.88 |
148 | VO4 ADP | 0.44086 | 0.857143 |
149 | ALF ADP | 0.44086 | 0.790123 |
150 | DSH | 0.440476 | 0.716049 |
151 | SO8 | 0.43956 | 0.75641 |
152 | VRT | 0.43956 | 0.7375 |
153 | DAT | 0.438202 | 0.868421 |
154 | OOB | 0.4375 | 0.844156 |
155 | 8QN | 0.4375 | 0.844156 |
156 | 5F1 | 0.435897 | 0.701299 |
157 | A3N | 0.435294 | 0.753247 |
158 | PR8 | 0.434343 | 0.795181 |
159 | AMO | 0.43299 | 0.846154 |
160 | A1R | 0.43299 | 0.848101 |
161 | 4AD | 0.43299 | 0.835443 |
162 | A3R | 0.43299 | 0.848101 |
163 | PAJ | 0.43299 | 0.82716 |
164 | 1ZZ | 0.43 | 0.764706 |
165 | BIS | 0.43 | 0.848101 |
166 | 3OD | 0.43 | 0.857143 |
167 | PTJ | 0.43 | 0.814815 |
168 | AHX | 0.428571 | 0.8375 |
169 | AR6 AR6 | 0.428571 | 0.831169 |
170 | A5D | 0.428571 | 0.776316 |
171 | 00A | 0.428571 | 0.802469 |
172 | DLL | 0.428571 | 0.844156 |
173 | JNT | 0.428571 | 0.881579 |
174 | GGZ | 0.427083 | 0.8375 |
175 | DAL AMP | 0.427083 | 0.820513 |
176 | MHZ | 0.426966 | 0.670455 |
177 | TM1 | 0.425743 | 0.744186 |
178 | 3UK | 0.424242 | 0.833333 |
179 | G5A | 0.423913 | 0.770115 |
180 | H1Q | 0.422222 | 0.842105 |
181 | SFG | 0.422222 | 0.696203 |
182 | OMR | 0.422018 | 0.776471 |
183 | 7L1 | 0.421488 | 0.786517 |
184 | SMM | 0.421053 | 0.659091 |
185 | NMN AMP PO4 | 0.421053 | 0.790123 |
186 | NOC | 0.421053 | 0.72973 |
187 | 2GP | 0.420455 | 0.87013 |
188 | LAD | 0.42 | 0.804878 |
189 | B5V | 0.42 | 0.822785 |
190 | WAQ | 0.42 | 0.802469 |
191 | DDS | 0.419355 | 0.842105 |
192 | DTP | 0.419355 | 0.868421 |
193 | AS | 0.418605 | 0.894737 |
194 | UPA | 0.418182 | 0.848101 |
195 | ATP A A A | 0.417476 | 0.842105 |
196 | ATP A | 0.417476 | 0.842105 |
197 | NAP | 0.416667 | 0.857143 |
198 | SP1 | 0.416667 | 0.88 |
199 | RP1 | 0.416667 | 0.88 |
200 | ME8 | 0.415842 | 0.785714 |
201 | NB8 | 0.415842 | 0.814815 |
202 | TXA | 0.415842 | 0.846154 |
203 | A7D | 0.41573 | 0.766234 |
204 | AFH | 0.415094 | 0.82716 |
205 | TAP | 0.413223 | 0.871795 |
206 | DG1 | 0.413223 | 0.8375 |
207 | 1DG | 0.413223 | 0.8375 |
208 | SA8 | 0.413043 | 0.658824 |
209 | D3Y | 0.412371 | 0.75641 |
210 | TSB | 0.412371 | 0.788235 |
211 | 5CA | 0.412371 | 0.790698 |
212 | 5J9 | 0.411765 | 0.702381 |
213 | MYR AMP | 0.411765 | 0.744186 |
214 | A5A | 0.410526 | 0.776471 |
215 | N01 | 0.410256 | 0.820513 |
216 | NA0 | 0.409836 | 0.846154 |
217 | 2BA | 0.409091 | 0.851351 |
218 | CMP | 0.409091 | 0.863014 |
219 | SAH | 0.408602 | 0.7125 |
220 | SAI | 0.408602 | 0.682927 |
221 | GEK | 0.408163 | 0.686747 |
222 | 9SN | 0.407767 | 0.792683 |
223 | S7M | 0.40625 | 0.662791 |
224 | SSA | 0.40625 | 0.790698 |
225 | P5A | 0.405941 | 0.736264 |
226 | 3NZ | 0.405941 | 0.75 |
227 | G3A | 0.40566 | 0.8375 |
228 | ARJ | 0.405063 | 0.716216 |
229 | NX8 | 0.404255 | 0.686747 |
230 | SAM | 0.404255 | 0.662791 |
231 | B5M | 0.403846 | 0.8125 |
232 | FA5 | 0.403846 | 0.822785 |
233 | B5Y | 0.403846 | 0.8125 |
234 | NWZ | 0.402174 | 0.674699 |
235 | VMS | 0.402062 | 0.758621 |
236 | 52H | 0.402062 | 0.75 |
237 | 54H | 0.402062 | 0.758621 |
238 | G5P | 0.401869 | 0.8375 |
239 | ARG AMP | 0.401869 | 0.776471 |
240 | APU | 0.401786 | 0.858974 |
241 | AAT | 0.4 | 0.719512 |
242 | XAH | 0.4 | 0.785714 |
243 | DZ4 | 0.4 | 0.846154 |
244 | EEM | 0.4 | 0.643678 |
This union binding pocket(no: 1) in the query (biounit: 2xmi.bio1) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |