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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 3 families. | |||||
1 | 2O3R | - | CXR | C15 H21 N5 O13 P2 | [H]/N=C/1c.... |
2 | 2O3U | - | NGD | C21 H28 N7 O15 P2 | c1cc(c[n+].... |
3 | 2PGL | - | N1C | C15 H20 N4 O14 P2 | c1nc2c3n1[.... |
4 | 4OGW | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
5 | 3ROP | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
6 | 3DZG | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
7 | 2HCT | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
8 | 2I66 | - | G1R G1R | n/a | n/a |
9 | 2O3S | - | CXR | C15 H21 N5 O13 P2 | [H]/N=C/1c.... |
10 | 3DZI | - | RGT | C15 H25 N5 O21 P4 | c1nc2c(n1[.... |
11 | 2I67 | - | APR | C15 H23 N5 O14 P2 | c1nc(c2c(n.... |
12 | 3DZK | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
13 | 3DZH | - | GTP | C10 H16 N5 O14 P3 | c1nc2c(n1[.... |
14 | 4TMF | - | JS2 | C14 H23 N5 O12 P2 | C1=Nc2c(nc.... |
15 | 2PGJ | ic50 = 0.26 mM | N1C | C15 H20 N4 O14 P2 | c1nc2c3n1[.... |
16 | 3DZJ | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
17 | 2O3Q | - | CXR | C15 H21 N5 O13 P2 | [H]/N=C/1c.... |
18 | 2O3T | - | CGR | C15 H23 N5 O14 P2 | C1[C@@H]2[.... |
19 | 2I65 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 2 families. | |||||
1 | 1ISI | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
2 | 1ISJ | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
3 | 1ISH | - | ENP | C17 H24 N5 O17 P3 | c1cn2cnc3c.... |
4 | 3I9L | - | N1C | C15 H20 N4 O14 P2 | c1nc2c3n1[.... |
5 | 1R15 | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
6 | 3ZWO | - | NGD | C21 H28 N7 O15 P2 | c1cc(c[n+].... |
7 | 3ZWN | - | NGD | C21 H28 N7 O15 P2 | c1cc(c[n+].... |
8 | 3I9K | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
9 | 1R16 | - | PYF | C6 H7 N O | c1cc(cnc1).... |
10 | 3ZWM | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
11 | 3I9J | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
12 | 4OGW | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
13 | 3ROP | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
14 | 3DZG | - | NCA | C6 H6 N2 O | c1cc(cnc1).... |
15 | 2HCT | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
16 | 2I66 | - | G1R G1R | n/a | n/a |
17 | 2O3S | - | CXR | C15 H21 N5 O13 P2 | [H]/N=C/1c.... |
18 | 3DZI | - | RGT | C15 H25 N5 O21 P4 | c1nc2c(n1[.... |
19 | 2I67 | - | APR | C15 H23 N5 O14 P2 | c1nc(c2c(n.... |
20 | 3DZK | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
21 | 3DZH | - | GTP | C10 H16 N5 O14 P3 | c1nc2c(n1[.... |
22 | 4TMF | - | JS2 | C14 H23 N5 O12 P2 | C1=Nc2c(nc.... |
23 | 2PGJ | ic50 = 0.26 mM | N1C | C15 H20 N4 O14 P2 | c1nc2c3n1[.... |
24 | 3DZJ | - | NMN | C11 H16 N2 O8 P | c1cc(c[n+].... |
25 | 2O3Q | - | CXR | C15 H21 N5 O13 P2 | [H]/N=C/1c.... |
26 | 2O3T | - | CGR | C15 H23 N5 O14 P2 | C1[C@@H]2[.... |
27 | 2I65 | - | NAD | C21 H27 N7 O14 P2 | c1cc(c[n+].... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GTP | 1 | 1 |
2 | GP3 | 0.921053 | 0.973684 |
3 | GDP | 0.909091 | 1 |
4 | GSP | 0.853659 | 0.948718 |
5 | GNH | 0.82716 | 0.986667 |
6 | G1R | 0.819277 | 0.986667 |
7 | GAV | 0.811765 | 0.961039 |
8 | 9GM | 0.809524 | 0.973684 |
9 | GNP | 0.809524 | 0.973684 |
10 | GCP | 0.797619 | 0.973684 |
11 | 5GP | 0.797468 | 0.986486 |
12 | G | 0.797468 | 0.986486 |
13 | GMV | 0.764706 | 0.973684 |
14 | G2R | 0.764045 | 0.961039 |
15 | G5P | 0.755319 | 0.973684 |
16 | GTG | 0.752688 | 0.936709 |
17 | G2P | 0.747126 | 0.961039 |
18 | G3A | 0.744681 | 0.973684 |
19 | GDD | 0.741935 | 0.961039 |
20 | GDC | 0.741935 | 0.961039 |
21 | GKE | 0.741935 | 0.961039 |
22 | 0O2 | 0.736264 | 0.986486 |
23 | GP2 | 0.729412 | 0.961039 |
24 | 6CK | 0.726316 | 0.936709 |
25 | Y9Z | 0.723404 | 0.902439 |
26 | GPG | 0.717391 | 0.961039 |
27 | GFB | 0.715789 | 0.961039 |
28 | GDR | 0.715789 | 0.961039 |
29 | GPD | 0.704082 | 0.925 |
30 | GDP BEF | 0.696629 | 0.935065 |
31 | JB2 | 0.693878 | 0.961039 |
32 | GKD | 0.693878 | 0.961039 |
33 | GTP MG | 0.688889 | 0.96 |
34 | GDX | 0.686869 | 0.973684 |
35 | ALF 5GP | 0.685393 | 0.888889 |
36 | GH3 | 0.681319 | 0.973333 |
37 | YGP | 0.677083 | 0.901235 |
38 | G3D | 0.67033 | 0.986486 |
39 | GDP AF3 | 0.659574 | 0.888889 |
40 | GDP ALF | 0.659574 | 0.888889 |
41 | DGT | 0.659341 | 0.923077 |
42 | GMP | 0.658228 | 0.88 |
43 | G4P | 0.655914 | 0.986486 |
44 | JB3 | 0.653846 | 0.948718 |
45 | NGD | 0.647619 | 0.961039 |
46 | QBQ | 0.644444 | 0.986486 |
47 | CAG | 0.642202 | 0.880952 |
48 | 2MD | 0.62963 | 0.891566 |
49 | MGP | 0.619565 | 0.961039 |
50 | U2G | 0.616822 | 0.936709 |
51 | 6G0 | 0.612903 | 0.961039 |
52 | MGD | 0.612613 | 0.891566 |
53 | KB7 | 0.608696 | 0.82716 |
54 | TPG | 0.608696 | 0.840909 |
55 | CG2 | 0.605505 | 0.936709 |
56 | GDP 7MG | 0.601942 | 0.911392 |
57 | FEG | 0.601852 | 0.879518 |
58 | ZGP | 0.59633 | 0.869048 |
59 | PGD | 0.591304 | 0.925 |
60 | MD1 | 0.591304 | 0.891566 |
61 | 3GP | 0.590909 | 0.946667 |
62 | GPX | 0.581633 | 0.946667 |
63 | CZF | 0.580645 | 0.933333 |
64 | DGI | 0.580645 | 0.923077 |
65 | IDP | 0.576087 | 0.972973 |
66 | DBG | 0.567797 | 0.948718 |
67 | KBD | 0.564356 | 0.82716 |
68 | 2GP | 0.555556 | 0.96 |
69 | FE9 | 0.555556 | 0.776596 |
70 | G4M | 0.547619 | 0.880952 |
71 | BGO | 0.544643 | 0.924051 |
72 | KBJ | 0.542857 | 0.797619 |
73 | HEJ | 0.537634 | 0.92 |
74 | ATP | 0.537634 | 0.92 |
75 | G1G | 0.533898 | 0.925 |
76 | AQP | 0.531915 | 0.92 |
77 | 5FA | 0.531915 | 0.92 |
78 | JSQ | 0.520833 | 0.873418 |
79 | HFD | 0.520833 | 0.873418 |
80 | R7I | 0.520408 | 0.946667 |
81 | R5I | 0.520408 | 0.946667 |
82 | 01G | 0.518868 | 0.902439 |
83 | I2C FE2 CMO CMO | 0.516667 | 0.808989 |
84 | ITT | 0.510638 | 0.868421 |
85 | P2G | 0.510638 | 0.883117 |
86 | AKW | 0.504348 | 0.890244 |
87 | GGM | 0.504274 | 0.901235 |
88 | G1R G1R | 0.504065 | 0.924051 |
89 | DG | 0.5 | 0.910256 |
90 | DGP | 0.5 | 0.910256 |
91 | PGD O | 0.5 | 0.850575 |
92 | MGO | 0.5 | 0.864198 |
93 | P1G | 0.5 | 0.871795 |
94 | GTA | 0.495495 | 0.936709 |
95 | PRT | 0.490741 | 0.959459 |
96 | AP5 | 0.489362 | 0.894737 |
97 | IMP | 0.489362 | 0.959459 |
98 | B4P | 0.489362 | 0.894737 |
99 | 7DT | 0.484536 | 0.906667 |
100 | GPC | 0.479339 | 0.879518 |
101 | G C | 0.478992 | 0.9 |
102 | BA3 | 0.478723 | 0.894737 |
103 | ADP | 0.473684 | 0.92 |
104 | G2Q | 0.471698 | 0.961039 |
105 | 6YZ | 0.470588 | 0.896104 |
106 | G7M | 0.46875 | 0.948052 |
107 | C1Z | 0.462963 | 0.986486 |
108 | 25L | 0.458716 | 0.907895 |
109 | A2D | 0.457447 | 0.894737 |
110 | RGT | 0.45045 | 0.909091 |
111 | AGS | 0.45 | 0.873418 |
112 | SGP | 0.44898 | 0.82716 |
113 | A4P | 0.445378 | 0.869048 |
114 | ANP | 0.441176 | 0.896104 |
115 | 8GT | 0.441176 | 0.875 |
116 | ACQ | 0.441176 | 0.896104 |
117 | APC G U | 0.440945 | 0.886076 |
118 | AT4 | 0.438776 | 0.884615 |
119 | 6AD | 0.436893 | 0.841463 |
120 | UP5 | 0.432203 | 0.873418 |
121 | 35G | 0.431373 | 0.933333 |
122 | C2E | 0.431373 | 0.921053 |
123 | PCG | 0.431373 | 0.933333 |
124 | 5GP 5GP | 0.427184 | 0.883117 |
125 | TAT | 0.427184 | 0.884615 |
126 | T99 | 0.427184 | 0.884615 |
127 | APR | 0.425743 | 0.894737 |
128 | AR6 | 0.425743 | 0.894737 |
129 | AN2 | 0.424242 | 0.907895 |
130 | 7DD | 0.424242 | 0.906667 |
131 | AD9 | 0.421569 | 0.896104 |
132 | 7D4 | 0.42 | 0.835443 |
133 | M33 | 0.42 | 0.883117 |
134 | UCG | 0.419847 | 0.911392 |
135 | HDV | 0.419048 | 0.825 |
136 | H6Y | 0.419048 | 0.946667 |
137 | GZ0 | 0.416667 | 0.948718 |
138 | ACP | 0.415842 | 0.896104 |
139 | T5A | 0.414634 | 0.802326 |
140 | A3R | 0.412844 | 0.839506 |
141 | MGQ | 0.412844 | 0.935897 |
142 | A1R | 0.412844 | 0.839506 |
143 | ADQ | 0.412844 | 0.871795 |
144 | HQG | 0.411215 | 0.907895 |
145 | MGT | 0.411215 | 0.823529 |
146 | 93A | 0.41 | 0.833333 |
147 | A22 | 0.407407 | 0.907895 |
148 | CA0 | 0.405941 | 0.896104 |
149 | ATF | 0.40566 | 0.884615 |
150 | M7G A2M G | 0.405229 | 0.808989 |
151 | AGO | 0.404762 | 0.888889 |
152 | NYZ | 0.403846 | 0.935897 |
153 | KG4 | 0.401961 | 0.896104 |
154 | MGV | 0.401786 | 0.890244 |
155 | CGP | 0.4 | 0.86747 |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | RGT | 1 | 1 |
2 | JSQ | 0.585859 | 0.909091 |
3 | HFD | 0.585859 | 0.909091 |
4 | ATP | 0.571429 | 0.958904 |
5 | HEJ | 0.571429 | 0.958904 |
6 | AQP | 0.565657 | 0.958904 |
7 | 5FA | 0.565657 | 0.958904 |
8 | 71V | 0.546392 | 0.897436 |
9 | G1R G1R | 0.543307 | 0.911392 |
10 | ITT | 0.53 | 0.931507 |
11 | B4P | 0.525253 | 0.932432 |
12 | ADP | 0.525253 | 0.958904 |
13 | AP5 | 0.525253 | 0.932432 |
14 | BA3 | 0.515152 | 0.932432 |
15 | 6AD | 0.514286 | 0.875 |
16 | HQG | 0.514019 | 0.972603 |
17 | AGS | 0.5 | 0.909091 |
18 | A2D | 0.494949 | 0.932432 |
19 | 25L | 0.491228 | 0.945946 |
20 | 6YZ | 0.490741 | 0.933333 |
21 | AMP | 0.479592 | 0.931507 |
22 | A | 0.479592 | 0.931507 |
23 | ANP | 0.476636 | 0.933333 |
24 | AR6 | 0.47619 | 0.958904 |
25 | APR | 0.47619 | 0.958904 |
26 | ADQ | 0.473214 | 0.933333 |
27 | IMO | 0.465347 | 0.917808 |
28 | AVV | 0.464286 | 0.8625 |
29 | ACQ | 0.462963 | 0.933333 |
30 | TAT | 0.462963 | 0.921053 |
31 | T99 | 0.462963 | 0.921053 |
32 | AN2 | 0.461538 | 0.945946 |
33 | AT4 | 0.461538 | 0.921053 |
34 | AD9 | 0.457944 | 0.933333 |
35 | M33 | 0.457143 | 0.92 |
36 | ACP | 0.45283 | 0.933333 |
37 | GTP | 0.45045 | 0.909091 |
38 | ADX | 0.443396 | 0.841463 |
39 | A22 | 0.442478 | 0.945946 |
40 | ATF | 0.441441 | 0.921053 |
41 | KG4 | 0.439252 | 0.933333 |
42 | 25A | 0.438596 | 0.932432 |
43 | 7RA | 0.436893 | 0.945205 |
44 | 7DT | 0.435185 | 0.945205 |
45 | A3R | 0.434783 | 0.873418 |
46 | NO7 | 0.433628 | 0.896104 |
47 | QBQ | 0.432432 | 0.896104 |
48 | CA0 | 0.429907 | 0.933333 |
49 | 7D4 | 0.429907 | 0.87013 |
50 | MGP | 0.428571 | 0.875 |
51 | HDV | 0.428571 | 0.858974 |
52 | 9X8 | 0.42735 | 0.909091 |
53 | OAD | 0.42735 | 0.933333 |
54 | OZV | 0.426087 | 0.932432 |
55 | 50T | 0.425926 | 0.92 |
56 | 6G0 | 0.424779 | 0.875 |
57 | CZF | 0.423423 | 0.894737 |
58 | A1R | 0.422414 | 0.873418 |
59 | APC | 0.422018 | 0.921053 |
60 | PRX | 0.422018 | 0.858974 |
61 | PRT | 0.421488 | 0.894737 |
62 | 3OD | 0.420168 | 0.933333 |
63 | AMZ | 0.42 | 0.88 |
64 | G5P | 0.419355 | 0.910256 |
65 | AFH | 0.419355 | 0.875 |
66 | 6MZ | 0.419048 | 0.893333 |
67 | JNT | 0.418803 | 0.907895 |
68 | N6P | 0.418803 | 0.878378 |
69 | APC MG | 0.418182 | 0.881579 |
70 | UP5 | 0.417323 | 0.884615 |
71 | GTA | 0.416 | 0.876543 |
72 | AIR | 0.412371 | 0.864865 |
73 | G3A | 0.41129 | 0.910256 |
74 | GDP | 0.410714 | 0.909091 |
75 | KMQ | 0.409836 | 0.921053 |
76 | ABM | 0.409524 | 0.881579 |
77 | 45A | 0.409524 | 0.881579 |
78 | ADP BEF | 0.407407 | 0.905405 |
79 | ADP MG | 0.407407 | 0.905405 |
80 | 8LE | 0.40708 | 0.884615 |
81 | 5AL | 0.40708 | 0.92 |
82 | C2R | 0.405941 | 0.893333 |
83 | QA7 | 0.405172 | 0.884615 |
84 | AMP MG | 0.403846 | 0.891892 |
85 | PGS | 0.40367 | 0.85 |
86 | AU1 | 0.40367 | 0.933333 |
87 | A12 | 0.401869 | 0.921053 |
88 | AP2 | 0.401869 | 0.921053 |
89 | 6C6 | 0.401786 | 0.848101 |
90 | GP3 | 0.401786 | 0.910256 |
91 | OOB | 0.401709 | 0.92 |
92 | T5A | 0.401515 | 0.811765 |
93 | SRP | 0.4 | 0.896104 |
94 | MGO | 0.4 | 0.829268 |
95 | 8LH | 0.4 | 0.896104 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | BEF GDP | 0.9967 |
2 | ALF GDP | 0.9831 |
3 | BEF ADP | 0.9768 |
4 | DTP | 0.9699 |
5 | 8DG | 0.9681 |
6 | 3AT | 0.9677 |
7 | APC | 0.9540 |
8 | GDP MG | 0.9519 |
9 | ADP BEF | 0.9514 |
10 | ADP ALF | 0.9503 |
11 | ADP AF3 | 0.9408 |
12 | ALF ADP | 0.9332 |
13 | HF7 | 0.9242 |
14 | UTP | 0.9210 |
15 | DZ4 | 0.9149 |
16 | CTP | 0.9139 |
17 | AMO | 0.9072 |
18 | ADP MG | 0.9070 |
19 | DSZ | 0.8952 |
20 | 2KH | 0.8870 |
21 | TTP | 0.8866 |
22 | 6U4 | 0.8793 |
23 | 54H | 0.8791 |
24 | VO4 ADP | 0.8791 |
25 | EEM | 0.8762 |
26 | ATP MG | 0.8751 |
27 | SSA | 0.8728 |
28 | 5AL | 0.8707 |
29 | SAM | 0.8703 |
30 | KAA | 0.8702 |
31 | 2TM | 0.8697 |
32 | DCP | 0.8670 |
33 | DAT | 0.8669 |
34 | ADX | 0.8660 |
35 | GSU | 0.8654 |
36 | SFG | 0.8645 |
37 | 8X1 | 0.8616 |
38 | A5A | 0.8614 |
39 | D3T | 0.8609 |
40 | G5A | 0.8580 |
41 | RSN | 0.8567 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 2pgj.bio1) has 25 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |