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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 6 families. | |||||
1 | 2PEZ | - | GGZ | C10 H13 N5 O12 P2 S | c1nc(c2c(n.... |
2 | 2PEY | - | DAT | C10 H15 N5 O9 P2 | c1nc(c2c(n.... |
3 | 2OFW | Ki = 17 uM | ADX | C10 H14 N5 O10 P S | c1nc(c2c(n.... |
4 | 2OFX | - | PPS | C10 H15 N5 O13 P2 S | c1nc(c2c(n.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 3 families. | |||||
1 | 2PEZ | - | GGZ | C10 H13 N5 O12 P2 S | c1nc(c2c(n.... |
2 | 2PEY | - | DAT | C10 H15 N5 O9 P2 | c1nc(c2c(n.... |
3 | 5CB8 | Ki = 18.2 uM | ADX | C10 H14 N5 O10 P S | c1nc(c2c(n.... |
4 | 3UIE | - | ANP | C10 H17 N6 O12 P3 | c1nc(c2c(n.... |
5 | 2OFW | Ki = 17 uM | ADX | C10 H14 N5 O10 P S | c1nc(c2c(n.... |
6 | 2OFX | - | PPS | C10 H15 N5 O13 P2 S | c1nc(c2c(n.... |
7 | 1M7G | - | ADX | C10 H14 N5 O10 P S | c1nc(c2c(n.... |
8 | 1M7H | - | ADX | C10 H14 N5 O10 P S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | DAT | 1 | 1 |
2 | DTP | 0.891892 | 1 |
3 | DA | 0.816901 | 0.971831 |
4 | D5M | 0.816901 | 0.971831 |
5 | AS | 0.733333 | 0.92 |
6 | 3D1 | 0.661972 | 0.835616 |
7 | 3L1 | 0.661972 | 0.835616 |
8 | 7D3 | 0.617284 | 0.893333 |
9 | DDS | 0.609195 | 0.944444 |
10 | CPA | 0.607843 | 0.8625 |
11 | HF7 | 0.606742 | 0.986111 |
12 | ADP | 0.60241 | 0.905405 |
13 | 5F1 | 0.6 | 0.794521 |
14 | PAP | 0.586207 | 0.917808 |
15 | 101 | 0.580247 | 0.917808 |
16 | 2A5 | 0.574713 | 0.932432 |
17 | 3AT | 0.573034 | 0.931507 |
18 | ATR | 0.568182 | 0.930556 |
19 | DOI | 0.564706 | 0.917808 |
20 | 7D4 | 0.551724 | 0.893333 |
21 | ATP | 0.545455 | 0.905405 |
22 | HEJ | 0.545455 | 0.905405 |
23 | AV2 | 0.543478 | 0.88 |
24 | 5FA | 0.539326 | 0.905405 |
25 | AQP | 0.539326 | 0.905405 |
26 | DGI | 0.538462 | 0.909091 |
27 | ZDA | 0.533333 | 0.853333 |
28 | 103 | 0.53012 | 0.826667 |
29 | A2D | 0.529412 | 0.88 |
30 | B4P | 0.528736 | 0.88 |
31 | AP5 | 0.528736 | 0.88 |
32 | BA3 | 0.517241 | 0.88 |
33 | 7D5 | 0.512195 | 0.866667 |
34 | AN2 | 0.505618 | 0.893333 |
35 | AT4 | 0.505618 | 0.87013 |
36 | ACQ | 0.505376 | 0.906667 |
37 | 6YZ | 0.505263 | 0.906667 |
38 | M33 | 0.5 | 0.868421 |
39 | 6OG | 0.5 | 0.907895 |
40 | ACP | 0.494505 | 0.906667 |
41 | AMP | 0.494118 | 0.878378 |
42 | A | 0.494118 | 0.878378 |
43 | ANP | 0.489362 | 0.881579 |
44 | TAT | 0.489362 | 0.87013 |
45 | T99 | 0.489362 | 0.87013 |
46 | APR | 0.48913 | 0.88 |
47 | AR6 | 0.48913 | 0.88 |
48 | DA DT DA DA | 0.487603 | 0.829268 |
49 | A1R | 0.484848 | 0.921053 |
50 | DGT | 0.484536 | 0.909091 |
51 | PPS | 0.484211 | 0.817073 |
52 | SAP | 0.483871 | 0.858974 |
53 | AGS | 0.483871 | 0.858974 |
54 | AD9 | 0.483871 | 0.881579 |
55 | CA0 | 0.483516 | 0.857143 |
56 | ADX | 0.483516 | 0.795181 |
57 | A3P | 0.483146 | 0.90411 |
58 | KG4 | 0.478261 | 0.857143 |
59 | ABM | 0.477273 | 0.831169 |
60 | 45A | 0.477273 | 0.831169 |
61 | NA7 | 0.475248 | 0.945946 |
62 | APC | 0.473118 | 0.92 |
63 | PRX | 0.473118 | 0.833333 |
64 | A3R | 0.47 | 0.921053 |
65 | A2R | 0.469388 | 0.893333 |
66 | HQG | 0.469388 | 0.893333 |
67 | A2P | 0.466667 | 0.916667 |
68 | A22 | 0.464646 | 0.893333 |
69 | ATF | 0.463918 | 0.87013 |
70 | MDR | 0.463415 | 0.783784 |
71 | 50T | 0.462366 | 0.868421 |
72 | 25L | 0.461538 | 0.893333 |
73 | ADP MG | 0.456522 | 0.853333 |
74 | ADQ | 0.455446 | 0.857143 |
75 | 12D | 0.454545 | 0.755814 |
76 | 8LE | 0.453608 | 0.8125 |
77 | 5AL | 0.453608 | 0.844156 |
78 | 2AM | 0.453488 | 0.90411 |
79 | T5A | 0.452174 | 0.853659 |
80 | AP2 | 0.450549 | 0.92 |
81 | A12 | 0.450549 | 0.92 |
82 | 3AM | 0.448276 | 0.864865 |
83 | SRP | 0.444444 | 0.87013 |
84 | 8LH | 0.444444 | 0.822785 |
85 | 4AD | 0.441176 | 0.883117 |
86 | 3AD | 0.439024 | 0.77027 |
87 | OVE | 0.438202 | 0.868421 |
88 | SRA | 0.438202 | 0.833333 |
89 | 3OD | 0.438095 | 0.857143 |
90 | NB8 | 0.438095 | 0.860759 |
91 | APC MG | 0.4375 | 0.855263 |
92 | ATP MG | 0.4375 | 0.853333 |
93 | ADP PO3 | 0.4375 | 0.853333 |
94 | 00A | 0.436893 | 0.802469 |
95 | DLL | 0.436893 | 0.844156 |
96 | AU1 | 0.43617 | 0.881579 |
97 | 8LQ | 0.435644 | 0.846154 |
98 | GGZ | 0.435644 | 0.792683 |
99 | ADP ALF | 0.434343 | 0.790123 |
100 | ALF ADP | 0.434343 | 0.790123 |
101 | 128 | 0.433628 | 0.747126 |
102 | 9X8 | 0.432692 | 0.835443 |
103 | OAD | 0.432692 | 0.857143 |
104 | OZV | 0.431373 | 0.88 |
105 | OOB | 0.431373 | 0.844156 |
106 | 8QN | 0.431373 | 0.844156 |
107 | 25A | 0.431373 | 0.88 |
108 | 5SV | 0.431373 | 0.814815 |
109 | 2FD | 0.430233 | 0.805195 |
110 | 9SN | 0.429907 | 0.792683 |
111 | WAQ | 0.428571 | 0.871795 |
112 | PR8 | 0.428571 | 0.8625 |
113 | V3L | 0.428571 | 0.88 |
114 | GAP | 0.428571 | 0.810127 |
115 | PAJ | 0.427184 | 0.804878 |
116 | AMO | 0.427184 | 0.894737 |
117 | DG | 0.425532 | 0.896104 |
118 | DGP | 0.425532 | 0.896104 |
119 | 7D7 | 0.425 | 0.733333 |
120 | FYA | 0.424528 | 0.893333 |
121 | 1ZZ | 0.424528 | 0.807229 |
122 | BIS | 0.424528 | 0.848101 |
123 | PTJ | 0.424528 | 0.814815 |
124 | RBY | 0.42268 | 0.894737 |
125 | ADV | 0.42268 | 0.894737 |
126 | MAP | 0.421569 | 0.858974 |
127 | NAI | 0.421053 | 0.825 |
128 | 6V0 | 0.421053 | 0.814815 |
129 | DG DA DC DG | 0.42029 | 0.821429 |
130 | 8DD | 0.42 | 0.921053 |
131 | XYA | 0.419753 | 0.76 |
132 | RAB | 0.419753 | 0.76 |
133 | ADN | 0.419753 | 0.76 |
134 | A A A | 0.419048 | 0.893333 |
135 | 3UK | 0.419048 | 0.833333 |
136 | CL9 | 0.418605 | 0.805195 |
137 | ADP VO4 | 0.415842 | 0.844156 |
138 | VO4 ADP | 0.415842 | 0.844156 |
139 | NDP | 0.415254 | 0.8375 |
140 | 139 | 0.415254 | 0.8625 |
141 | J4G | 0.415094 | 0.883117 |
142 | B5V | 0.415094 | 0.822785 |
143 | LAD | 0.415094 | 0.85 |
144 | ADS THS THS THS | 0.414634 | 0.770115 |
145 | AP0 | 0.413793 | 0.814815 |
146 | FA5 | 0.412844 | 0.87013 |
147 | YAP | 0.412844 | 0.858974 |
148 | NZQ | 0.411765 | 0.85 |
149 | ME8 | 0.411215 | 0.807229 |
150 | TXA | 0.411215 | 0.846154 |
151 | G5P | 0.410714 | 0.8375 |
152 | SON | 0.410526 | 0.894737 |
153 | 7DD | 0.410526 | 0.891892 |
154 | A4P | 0.410256 | 0.790698 |
155 | 6AD | 0.41 | 0.82716 |
156 | AHX | 0.409524 | 0.860759 |
157 | J7V | 0.409449 | 0.761364 |
158 | UP5 | 0.408696 | 0.835443 |
159 | TXD | 0.408696 | 0.848101 |
160 | YYY | 0.408602 | 0.831169 |
161 | DAL AMP | 0.407767 | 0.820513 |
162 | HDV | 0.405941 | 0.881579 |
163 | ADP BMA | 0.40566 | 0.833333 |
164 | TXE | 0.405172 | 0.848101 |
165 | 0WD | 0.404959 | 0.8375 |
166 | JSQ | 0.40404 | 0.858974 |
167 | HFD | 0.40404 | 0.858974 |
168 | N5P | 0.403846 | 0.797468 |
169 | LAQ | 0.403509 | 0.807229 |
170 | G3A | 0.401786 | 0.8375 |
171 | 48N | 0.4 | 0.8375 |
172 | B5M | 0.4 | 0.8125 |
173 | PUA | 0.4 | 0.897436 |
174 | ZZB | 0.4 | 0.744186 |
175 | ARJ | 0.4 | 0.693333 |
176 | TXP | 0.4 | 0.860759 |
177 | B5Y | 0.4 | 0.8125 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GGZ | 1 | 1 |
2 | LQJ | 0.708333 | 0.825 |
3 | ACK | 0.658537 | 0.818182 |
4 | ADX | 0.617977 | 0.949367 |
5 | PPS | 0.578947 | 0.949367 |
6 | AV2 | 0.525253 | 0.848101 |
7 | QQY | 0.511111 | 0.822785 |
8 | QQX | 0.5 | 0.835443 |
9 | A2D | 0.494624 | 0.825 |
10 | 7D5 | 0.494382 | 0.746988 |
11 | OZV | 0.490385 | 0.848101 |
12 | 7D3 | 0.489362 | 0.771084 |
13 | BA3 | 0.484211 | 0.825 |
14 | 50T | 0.479592 | 0.792683 |
15 | ADP | 0.479167 | 0.825 |
16 | AP5 | 0.479167 | 0.825 |
17 | B4P | 0.479167 | 0.825 |
18 | AMP | 0.478261 | 0.8 |
19 | A | 0.478261 | 0.8 |
20 | AT4 | 0.474227 | 0.839506 |
21 | AN2 | 0.474227 | 0.814815 |
22 | AD9 | 0.47 | 0.804878 |
23 | 12D | 0.469565 | 0.733333 |
24 | M33 | 0.469388 | 0.814815 |
25 | CA0 | 0.469388 | 0.804878 |
26 | 7D4 | 0.469388 | 0.771084 |
27 | KG4 | 0.464646 | 0.804878 |
28 | ATP | 0.464646 | 0.825 |
29 | HEJ | 0.464646 | 0.825 |
30 | ACP | 0.464646 | 0.804878 |
31 | 45A | 0.463158 | 0.780488 |
32 | ABM | 0.463158 | 0.780488 |
33 | 128 | 0.461538 | 0.725275 |
34 | PRX | 0.46 | 0.761905 |
35 | 5FA | 0.46 | 0.825 |
36 | AR6 | 0.46 | 0.825 |
37 | AQP | 0.46 | 0.825 |
38 | APR | 0.46 | 0.825 |
39 | 2A5 | 0.46 | 0.783133 |
40 | SAP | 0.455446 | 0.851852 |
41 | AGS | 0.455446 | 0.851852 |
42 | PAP | 0.455446 | 0.835443 |
43 | ATR | 0.455446 | 0.846154 |
44 | GPX | 0.453704 | 0.804878 |
45 | A12 | 0.453608 | 0.795181 |
46 | AP2 | 0.453608 | 0.795181 |
47 | A3P | 0.453608 | 0.822785 |
48 | A2P | 0.453608 | 0.833333 |
49 | TM1 | 0.45045 | 0.722222 |
50 | ANP | 0.446602 | 0.804878 |
51 | ACQ | 0.446602 | 0.804878 |
52 | 8LE | 0.442308 | 0.764706 |
53 | 5AL | 0.442308 | 0.792683 |
54 | SRA | 0.442105 | 0.82716 |
55 | 2AM | 0.44086 | 0.822785 |
56 | AU1 | 0.44 | 0.804878 |
57 | 8LQ | 0.439252 | 0.77381 |
58 | ATF | 0.438095 | 0.795181 |
59 | 3AM | 0.43617 | 0.7875 |
60 | DAT | 0.435644 | 0.792683 |
61 | 8LH | 0.433962 | 0.77381 |
62 | 6YZ | 0.433962 | 0.804878 |
63 | SRP | 0.433962 | 0.77381 |
64 | T99 | 0.432692 | 0.839506 |
65 | TAT | 0.432692 | 0.839506 |
66 | APC | 0.431373 | 0.795181 |
67 | 4AD | 0.431193 | 0.785714 |
68 | 7D7 | 0.430233 | 0.646341 |
69 | ADP MG | 0.43 | 0.8 |
70 | HQG | 0.429907 | 0.814815 |
71 | A2R | 0.429907 | 0.814815 |
72 | DLL | 0.427273 | 0.792683 |
73 | RBY | 0.427184 | 0.795181 |
74 | ADV | 0.427184 | 0.795181 |
75 | APC MG | 0.427184 | 0.780488 |
76 | OVE | 0.427083 | 0.8375 |
77 | A22 | 0.425926 | 0.814815 |
78 | NA7 | 0.423423 | 0.795181 |
79 | D5M | 0.42268 | 0.768293 |
80 | DA | 0.42268 | 0.768293 |
81 | 8QN | 0.422018 | 0.792683 |
82 | 5SV | 0.422018 | 0.727273 |
83 | 25A | 0.422018 | 0.802469 |
84 | OOB | 0.422018 | 0.792683 |
85 | VO4 ADP | 0.420561 | 0.792683 |
86 | ADP VO4 | 0.420561 | 0.792683 |
87 | V3L | 0.419048 | 0.802469 |
88 | 3AT | 0.419048 | 0.825 |
89 | DTP | 0.419048 | 0.792683 |
90 | PAJ | 0.418182 | 0.758621 |
91 | AMO | 0.418182 | 0.795181 |
92 | A3R | 0.418182 | 0.776471 |
93 | A1R | 0.418182 | 0.776471 |
94 | ADQ | 0.418182 | 0.804878 |
95 | LMS | 0.416667 | 0.901235 |
96 | ZZB | 0.416 | 0.703297 |
97 | TXA | 0.415929 | 0.795181 |
98 | SON | 0.415842 | 0.77381 |
99 | ANZ | 0.415254 | 0.744186 |
100 | 00A | 0.414414 | 0.755814 |
101 | AHX | 0.414414 | 0.767442 |
102 | ATP MG | 0.413462 | 0.8 |
103 | ADP PO3 | 0.413462 | 0.8 |
104 | MAP | 0.412844 | 0.785714 |
105 | ADP ALF | 0.411215 | 0.744186 |
106 | ALF ADP | 0.411215 | 0.744186 |
107 | OAD | 0.410714 | 0.804878 |
108 | 9X8 | 0.410714 | 0.829268 |
109 | 3UK | 0.410714 | 0.783133 |
110 | 2BA | 0.41 | 0.797468 |
111 | CMP | 0.41 | 0.78481 |
112 | XYA | 0.409091 | 0.7125 |
113 | RAB | 0.409091 | 0.7125 |
114 | ADN | 0.409091 | 0.7125 |
115 | PR8 | 0.40708 | 0.730337 |
116 | B5V | 0.40708 | 0.77381 |
117 | LAD | 0.40708 | 0.738636 |
118 | WAQ | 0.40708 | 0.755814 |
119 | J4G | 0.40708 | 0.764706 |
120 | DDS | 0.40566 | 0.790123 |
121 | GAP | 0.40566 | 0.761905 |
122 | B5M | 0.405172 | 0.764706 |
123 | J7C | 0.40404 | 0.636364 |
124 | ME8 | 0.403509 | 0.741573 |
125 | BIS | 0.403509 | 0.776471 |
126 | 3OD | 0.403509 | 0.804878 |
127 | PTJ | 0.403509 | 0.747126 |
128 | FYA | 0.403509 | 0.771084 |
129 | NB8 | 0.403509 | 0.767442 |
130 | 1ZZ | 0.403509 | 0.722222 |
131 | NAX | 0.401639 | 0.75 |
132 | F2R | 0.401575 | 0.725275 |
133 | GTA | 0.4 | 0.741573 |
134 | 25L | 0.4 | 0.814815 |
135 | 5N5 | 0.4 | 0.691358 |
136 | DQV | 0.4 | 0.814815 |
This union binding pocket(no: 1) in the query (biounit: 2pez.bio1) has 32 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 2VVG | ADP | 5.58659 |
2 | 2VVG | ADP | 5.58659 |
3 | 1GOJ | ADP | 6.14525 |
4 | 2AWN | ADP | 6.70391 |
5 | 2AWN | ADP | 6.70391 |
6 | 2AWN | ADP | 6.70391 |
7 | 2AWN | ADP | 6.70391 |
8 | 4CVN | ADP | 8.37989 |
9 | 4CVN | ADP | 8.37989 |
10 | 2PZE | ATP | 8.37989 |
11 | 3A4M | ADP | 39.1061 |
12 | 3A4M | ADP | 39.1061 |
This union binding pocket(no: 3) in the query (biounit: 2pez.bio1) has 32 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 2VVG | ADP | 5.58659 |
2 | 2VVG | ADP | 5.58659 |
3 | 1GOJ | ADP | 6.14525 |
4 | 2AWN | ADP | 6.70391 |
5 | 2AWN | ADP | 6.70391 |
6 | 2AWN | ADP | 6.70391 |
7 | 2AWN | ADP | 6.70391 |
8 | 4CVN | ADP | 8.37989 |
9 | 4CVN | ADP | 8.37989 |
10 | 2PZE | ATP | 8.37989 |
11 | 3A4M | ADP | 39.1061 |
12 | 3A4M | ADP | 39.1061 |