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- Structure Biounit | Ligand Information
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- 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 | 6NDL | Ki = 0.065 uM | BQX | C19 H30 N10 O4 S2 | c1nc(c2c(n.... |
2 | 4DQ2 | Ki = 0.03 uM | BTX | C20 H30 N7 O8 P S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 5 families. | |||||
1 | 6NDL | Ki = 0.065 uM | BQX | C19 H30 N10 O4 S2 | c1nc(c2c(n.... |
2 | 4DQ2 | Ki = 0.03 uM | BTX | C20 H30 N7 O8 P S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | BTX | 1 | 1 |
2 | BT5 | 0.782609 | 0.987805 |
3 | 5SV | 0.651376 | 0.825581 |
4 | BS5 | 0.603175 | 0.836957 |
5 | PRX | 0.583333 | 0.821429 |
6 | A2D | 0.561905 | 0.819277 |
7 | 50T | 0.559633 | 0.809524 |
8 | ANP | 0.539823 | 0.821429 |
9 | BA3 | 0.537037 | 0.819277 |
10 | ADP | 0.53211 | 0.841463 |
11 | AP5 | 0.53211 | 0.819277 |
12 | B4P | 0.53211 | 0.819277 |
13 | 594 | 0.529412 | 0.831579 |
14 | 1ZZ | 0.528926 | 0.83908 |
15 | AN2 | 0.527273 | 0.831325 |
16 | AT4 | 0.527273 | 0.855422 |
17 | AR6 | 0.526786 | 0.819277 |
18 | APR | 0.526786 | 0.819277 |
19 | M33 | 0.522523 | 0.809524 |
20 | CA0 | 0.522523 | 0.821429 |
21 | ADX | 0.522523 | 0.766667 |
22 | AGS | 0.522124 | 0.845238 |
23 | A3R | 0.521008 | 0.857143 |
24 | A | 0.518868 | 0.839506 |
25 | AMP | 0.518868 | 0.839506 |
26 | KG4 | 0.517857 | 0.821429 |
27 | ACP | 0.517857 | 0.843373 |
28 | HEJ | 0.517857 | 0.841463 |
29 | ATP | 0.517857 | 0.841463 |
30 | ATF | 0.517241 | 0.811765 |
31 | BIS | 0.516393 | 0.835294 |
32 | 44L | 0.514706 | 0.802083 |
33 | 5FA | 0.513274 | 0.841463 |
34 | AQP | 0.513274 | 0.841463 |
35 | AD9 | 0.508772 | 0.821429 |
36 | A1R | 0.508333 | 0.857143 |
37 | WAQ | 0.508197 | 0.902439 |
38 | 45A | 0.504587 | 0.797619 |
39 | ABM | 0.504587 | 0.797619 |
40 | 8LQ | 0.504202 | 0.833333 |
41 | QA7 | 0.504202 | 0.802326 |
42 | A22 | 0.504202 | 0.831325 |
43 | JNT | 0.504132 | 0.843373 |
44 | LAQ | 0.503876 | 0.904762 |
45 | 590 | 0.5 | 0.842105 |
46 | AMP MG | 0.5 | 0.804878 |
47 | ACQ | 0.5 | 0.843373 |
48 | HQG | 0.495798 | 0.831325 |
49 | 5AL | 0.495726 | 0.831325 |
50 | 8LE | 0.495726 | 0.802326 |
51 | AU1 | 0.495575 | 0.821429 |
52 | A12 | 0.495495 | 0.855422 |
53 | AP2 | 0.495495 | 0.855422 |
54 | TXA | 0.491935 | 0.811765 |
55 | AHX | 0.491803 | 0.825581 |
56 | 44Q | 0.489051 | 0.846154 |
57 | OAD | 0.487805 | 0.821429 |
58 | 9X8 | 0.487805 | 0.823529 |
59 | 25A | 0.487603 | 0.841463 |
60 | 8QN | 0.487603 | 0.831325 |
61 | 8LH | 0.487395 | 0.811765 |
62 | SRP | 0.487395 | 0.855422 |
63 | 6YZ | 0.487395 | 0.843373 |
64 | ADP BEF | 0.486726 | 0.817073 |
65 | ADP MG | 0.486726 | 0.817073 |
66 | SRA | 0.486239 | 0.843373 |
67 | 44M | 0.486111 | 0.802083 |
68 | PR8 | 0.483871 | 0.892857 |
69 | LAD | 0.483871 | 0.880952 |
70 | AMO | 0.483607 | 0.855422 |
71 | 4AD | 0.483607 | 0.845238 |
72 | PAJ | 0.483607 | 0.775281 |
73 | OMR | 0.481203 | 0.829545 |
74 | KMQ | 0.480315 | 0.790698 |
75 | 3OD | 0.48 | 0.821429 |
76 | FYA | 0.48 | 0.853659 |
77 | NB8 | 0.48 | 0.825581 |
78 | DLL | 0.479675 | 0.831325 |
79 | MAP | 0.479339 | 0.802326 |
80 | 44N | 0.478873 | 0.851064 |
81 | 4UU | 0.476923 | 0.802326 |
82 | OZV | 0.47541 | 0.841463 |
83 | OOB | 0.47541 | 0.831325 |
84 | TAT | 0.474576 | 0.855422 |
85 | T99 | 0.474576 | 0.855422 |
86 | APC | 0.474138 | 0.855422 |
87 | NAI | 0.473684 | 0.793103 |
88 | GTA | 0.473282 | 0.777778 |
89 | ADQ | 0.471545 | 0.8 |
90 | V2G | 0.470588 | 0.847059 |
91 | RBY | 0.470085 | 0.833333 |
92 | ADV | 0.470085 | 0.833333 |
93 | PTJ | 0.468254 | 0.804598 |
94 | 00A | 0.467742 | 0.793103 |
95 | ANP MG | 0.466667 | 0.809524 |
96 | XAH | 0.465116 | 0.860465 |
97 | 25L | 0.464567 | 0.831325 |
98 | MYR AMP | 0.464567 | 0.818182 |
99 | 3UK | 0.464 | 0.821429 |
100 | GAP | 0.462185 | 0.8 |
101 | 4UV | 0.461538 | 0.802326 |
102 | 9SN | 0.460938 | 0.784091 |
103 | SON | 0.46087 | 0.878049 |
104 | B5V | 0.460317 | 0.811765 |
105 | G3A | 0.458015 | 0.804598 |
106 | ADP PO3 | 0.457627 | 0.817073 |
107 | APC MG | 0.457627 | 0.819277 |
108 | ATP MG | 0.457627 | 0.817073 |
109 | B5M | 0.457364 | 0.802326 |
110 | B5Y | 0.457364 | 0.802326 |
111 | ME8 | 0.456693 | 0.83908 |
112 | AP0 | 0.455882 | 0.764045 |
113 | 48N | 0.455224 | 0.804598 |
114 | YLP | 0.455224 | 0.862069 |
115 | GA7 | 0.454545 | 0.790698 |
116 | AFH | 0.454545 | 0.775281 |
117 | G5P | 0.454545 | 0.804598 |
118 | 7MD | 0.454545 | 0.860465 |
119 | BEF ADP | 0.453782 | 0.797619 |
120 | A4P | 0.452555 | 0.763441 |
121 | 4UW | 0.451852 | 0.775281 |
122 | 6V0 | 0.451852 | 0.784091 |
123 | NAX | 0.451852 | 0.827586 |
124 | 9ZA | 0.451613 | 0.813953 |
125 | 9ZD | 0.451613 | 0.813953 |
126 | 44K | 0.45 | 0.769231 |
127 | TXE | 0.448529 | 0.813953 |
128 | TYM | 0.448529 | 0.855422 |
129 | FA5 | 0.446154 | 0.855422 |
130 | T5A | 0.446043 | 0.840909 |
131 | ADJ | 0.446043 | 0.808989 |
132 | JB6 | 0.445312 | 0.879518 |
133 | YLB | 0.445255 | 0.862069 |
134 | YLC | 0.445255 | 0.860465 |
135 | LPA AMP | 0.444444 | 0.882353 |
136 | 44O | 0.444444 | 0.821053 |
137 | BQX | 0.444444 | 0.728261 |
138 | DAL AMP | 0.443548 | 0.809524 |
139 | AYB | 0.442857 | 0.852273 |
140 | ALF ADP | 0.442623 | 0.761364 |
141 | VO4 ADP | 0.442623 | 0.821429 |
142 | YLY | 0.441379 | 0.852273 |
143 | DND | 0.441176 | 0.811765 |
144 | UP5 | 0.441176 | 0.823529 |
145 | TXD | 0.441176 | 0.813953 |
146 | DQV | 0.440298 | 0.831325 |
147 | LMS | 0.4375 | 0.747253 |
148 | COD | 0.43662 | 0.853933 |
149 | YLA | 0.435714 | 0.862069 |
150 | 139 | 0.435714 | 0.848837 |
151 | UPA | 0.434783 | 0.813953 |
152 | 7MC | 0.434783 | 0.840909 |
153 | 4TC | 0.434783 | 0.825581 |
154 | L3W | 0.434783 | 0.811765 |
155 | CNA | 0.432624 | 0.833333 |
156 | N0B | 0.432432 | 0.862069 |
157 | NA7 | 0.429688 | 0.878049 |
158 | F2R | 0.429577 | 0.840909 |
159 | AMP DBH | 0.428571 | 0.758621 |
160 | IOT | 0.428571 | 0.873563 |
161 | H1Q | 0.428571 | 0.785714 |
162 | D4F | 0.428571 | 0.83908 |
163 | 5AS | 0.42735 | 0.726316 |
164 | NAD | 0.426573 | 0.831325 |
165 | ARG AMP | 0.422222 | 0.829545 |
166 | 80F | 0.42069 | 0.820225 |
167 | TAD | 0.419118 | 0.880952 |
168 | ADP BMA | 0.418605 | 0.77907 |
169 | G5A | 0.418033 | 0.763441 |
170 | AOC | 0.417391 | 0.714286 |
171 | 44R | 0.417266 | 0.784946 |
172 | 2A5 | 0.413223 | 0.843373 |
173 | A2R | 0.412698 | 0.831325 |
174 | AR6 AR6 | 0.411765 | 0.797619 |
175 | A3D | 0.410959 | 0.821429 |
176 | ATR | 0.409836 | 0.817073 |
177 | 8X1 | 0.409449 | 0.757895 |
178 | TSB | 0.409449 | 0.741935 |
179 | 6RE | 0.408696 | 0.724138 |
180 | A4D | 0.407407 | 0.710843 |
181 | AF3 ADP 3PG | 0.407143 | 0.775281 |
182 | AVV | 0.40625 | 0.825581 |
183 | AHZ | 0.405797 | 0.818182 |
184 | RAB | 0.40566 | 0.710843 |
185 | XYA | 0.40566 | 0.710843 |
186 | ADN | 0.40566 | 0.710843 |
187 | SSA | 0.404762 | 0.763441 |
188 | P5A | 0.40458 | 0.806452 |
189 | NAD TDB | 0.404255 | 0.819277 |
190 | NAD IBO | 0.404255 | 0.819277 |
191 | DZD | 0.40411 | 0.837209 |
192 | 38V | 0.403974 | 0.818182 |
193 | ATP A A A | 0.402985 | 0.807229 |
194 | ATP A | 0.402985 | 0.807229 |
195 | 54H | 0.401575 | 0.734043 |
196 | VMS | 0.401575 | 0.734043 |
197 | 52H | 0.401575 | 0.726316 |
198 | FB0 | 0.401274 | 0.846154 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 4dq2.bio1) has 30 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 4dq2.bio1) has 30 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |