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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 | 3IVG | Kd = 50 uM | FG5 | C20 H18 N2 O6 S | COc1ccc2c(.... |
2 | 2A84 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
3 | 1N2O | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
4 | 1N2E | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
5 | 3IMC | Kd = 1100 uM | BZ3 | C9 H9 N O | COc1ccc2c(.... |
6 | 4G5Y | Kd = 1.69 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
7 | 3IOD | Kd = 80 uM | A6D | C17 H18 N6 O5 S2 | c1cc(cc(c1.... |
8 | 3COY | Kd = 0.96 uM | 53H | C16 H25 N7 O7 S | CC(C)(C)[C.... |
9 | 3IUB | Kd = 29 uM | FG2 | C16 H15 N3 O4 S | Cc1ccc(nc1.... |
10 | 3LE8 | Kd = 860 nM | 2B5 | C21 H18 N2 O5 | COc1ccc2c(.... |
11 | 3ISJ | Kd = 210 uM | A8D | C11 H12 N2 O4 S | COc1ccc2c(.... |
12 | 2A86 | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
13 | 3IOE | Kd = 540 uM | A7D | C14 H21 N5 O5 S | c1nc(c2c(n.... |
14 | 4G5F | Kd = 0.88 mM | 15N | C9 H8 O4 | c1ccc2c(c1.... |
15 | 4EFK | Kd = 3.18 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
16 | 1N2B | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
17 | 1N2G | - | APC | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
18 | 4DDH | Kd = 0.48 mM | MS0 | C11 H10 O4 | COc1ccc2c(.... |
19 | 3COZ | Kd = 2.7 uM | 54H | C15 H23 N7 O7 S | CC(C)[C@H].... |
20 | 1N2H | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
21 | 3COW | Kd = 0.125 uM | 52H | C16 H24 N6 O8 S | CC(C)(C)[C.... |
22 | 3IOC | Kd = 210 uM | A5D | C17 H19 N5 O3 S2 | c1ccc(cc1).... |
23 | 3IVC | Kd = 76 uM | FG4 | C21 H17 N O6 | COc1ccc2c(.... |
24 | 4EF6 | Kd = 1.18 mM | I2E | C10 H10 O4 | c1cc2c(cc1.... |
25 | 4DDK | Kd = 5.13 mM | 0HN | C8 H6 O4 | c1cc2c(cc1.... |
26 | 3IMG | - | BZ3 | C9 H9 N O | COc1ccc2c(.... |
27 | 4FZJ | Kd = 0.74 mM | 0W1 | C8 H8 N2 O2 S | Cc1c2cc(sc.... |
28 | 1N2I | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
29 | 3IUE | Kd = 1.5 uM | FG3 | C18 H17 N3 O6 S | Cc1ccc(nc1.... |
30 | 3IVX | Kd = 1.8 uM | FG6 | C20 H16 N2 O7 S | COc1ccc2c(.... |
31 | 2A7X | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
32 | 4DE5 | Kd = 0.67 mM | 0JD | C9 H8 O4 | c1ccc2c(c1.... |
33 | 1N2J | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
34 | 3IME | Kd = 1000 uM | BZ2 | C9 H6 O3 | c1ccc2c(c1.... |
35 | 4DDM | Kd = 3.48 mM | 0HO | C7 H4 N2 O2 S | c1cc2c(cc1.... |
36 | 3IOB | Kd = 380 uM | A4D | C10 H13 N5 O3 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 | 3IVG | Kd = 50 uM | FG5 | C20 H18 N2 O6 S | COc1ccc2c(.... |
2 | 2A84 | - | ATP | C10 H16 N5 O13 P3 | c1nc(c2c(n.... |
3 | 1N2O | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
4 | 1N2E | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
5 | 3IMC | Kd = 1100 uM | BZ3 | C9 H9 N O | COc1ccc2c(.... |
6 | 4G5Y | Kd = 1.69 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
7 | 3IOD | Kd = 80 uM | A6D | C17 H18 N6 O5 S2 | c1cc(cc(c1.... |
8 | 3COY | Kd = 0.96 uM | 53H | C16 H25 N7 O7 S | CC(C)(C)[C.... |
9 | 3IUB | Kd = 29 uM | FG2 | C16 H15 N3 O4 S | Cc1ccc(nc1.... |
10 | 3LE8 | Kd = 860 nM | 2B5 | C21 H18 N2 O5 | COc1ccc2c(.... |
11 | 3ISJ | Kd = 210 uM | A8D | C11 H12 N2 O4 S | COc1ccc2c(.... |
12 | 2A86 | - | BAL | C3 H7 N O2 | C(CN)C(=O).... |
13 | 3IOE | Kd = 540 uM | A7D | C14 H21 N5 O5 S | c1nc(c2c(n.... |
14 | 4G5F | Kd = 0.88 mM | 15N | C9 H8 O4 | c1ccc2c(c1.... |
15 | 4EFK | Kd = 3.18 mM | 0OC | C6 H9 N O2 S2 | CN(C)S(=O).... |
16 | 1N2B | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
17 | 1N2G | - | APC | C11 H18 N5 O12 P3 | c1nc(c2c(n.... |
18 | 4DDH | Kd = 0.48 mM | MS0 | C11 H10 O4 | COc1ccc2c(.... |
19 | 3COZ | Kd = 2.7 uM | 54H | C15 H23 N7 O7 S | CC(C)[C@H].... |
20 | 1N2H | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
21 | 3COW | Kd = 0.125 uM | 52H | C16 H24 N6 O8 S | CC(C)(C)[C.... |
22 | 3IOC | Kd = 210 uM | A5D | C17 H19 N5 O3 S2 | c1ccc(cc1).... |
23 | 3IVC | Kd = 76 uM | FG4 | C21 H17 N O6 | COc1ccc2c(.... |
24 | 4EF6 | Kd = 1.18 mM | I2E | C10 H10 O4 | c1cc2c(cc1.... |
25 | 4DDK | Kd = 5.13 mM | 0HN | C8 H6 O4 | c1cc2c(cc1.... |
26 | 3IMG | - | BZ3 | C9 H9 N O | COc1ccc2c(.... |
27 | 4FZJ | Kd = 0.74 mM | 0W1 | C8 H8 N2 O2 S | Cc1c2cc(sc.... |
28 | 1N2I | - | PAJ | C16 H24 N5 O10 P | CC(C)(CO)[.... |
29 | 3IUE | Kd = 1.5 uM | FG3 | C18 H17 N3 O6 S | Cc1ccc(nc1.... |
30 | 3IVX | Kd = 1.8 uM | FG6 | C20 H16 N2 O7 S | COc1ccc2c(.... |
31 | 2A7X | - | AMP | C10 H14 N5 O7 P | c1nc(c2c(n.... |
32 | 4DE5 | Kd = 0.67 mM | 0JD | C9 H8 O4 | c1ccc2c(c1.... |
33 | 1N2J | - | PAF | C6 H11 O4 | CC(C)(CO)[.... |
34 | 3IME | Kd = 1000 uM | BZ2 | C9 H6 O3 | c1ccc2c(c1.... |
35 | 4DDM | Kd = 3.48 mM | 0HO | C7 H4 N2 O2 S | c1cc2c(cc1.... |
36 | 3IOB | Kd = 380 uM | A4D | C10 H13 N5 O3 S | c1nc(c2c(n.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | A6D | 1 | 1 |
2 | A5D | 0.696629 | 0.876712 |
3 | DTA | 0.646341 | 0.876712 |
4 | MTA | 0.545455 | 0.766234 |
5 | 3DH | 0.533333 | 0.766234 |
6 | 5N5 | 0.511628 | 0.763158 |
7 | DSH | 0.510638 | 0.740741 |
8 | RAB | 0.505882 | 0.763158 |
9 | ADN | 0.505882 | 0.763158 |
10 | XYA | 0.505882 | 0.763158 |
11 | 5CD | 0.505747 | 0.773333 |
12 | 5X8 | 0.50505 | 0.75641 |
13 | SAH | 0.490196 | 0.759494 |
14 | AMP | 0.489362 | 0.740741 |
15 | LMS | 0.489362 | 0.715909 |
16 | A | 0.489362 | 0.740741 |
17 | A4D | 0.488636 | 0.786667 |
18 | A7D | 0.484848 | 0.769231 |
19 | B1U | 0.473684 | 0.788889 |
20 | EP4 | 0.472527 | 0.725 |
21 | SRA | 0.46875 | 0.746988 |
22 | M2T | 0.467391 | 0.75 |
23 | ATF | 0.462264 | 0.697674 |
24 | 50T | 0.460784 | 0.714286 |
25 | ADP | 0.46 | 0.722892 |
26 | A2D | 0.459184 | 0.743902 |
27 | 45A | 0.459184 | 0.722892 |
28 | ABM | 0.459184 | 0.722892 |
29 | SON | 0.455446 | 0.717647 |
30 | GJV | 0.454545 | 0.722892 |
31 | 6RE | 0.453608 | 0.731707 |
32 | AAT | 0.45283 | 0.722892 |
33 | ADX | 0.45098 | 0.696629 |
34 | CA0 | 0.45098 | 0.705882 |
35 | M33 | 0.45098 | 0.714286 |
36 | A12 | 0.45 | 0.717647 |
37 | BA3 | 0.45 | 0.743902 |
38 | AP2 | 0.45 | 0.717647 |
39 | AOC | 0.44898 | 0.74359 |
40 | KG4 | 0.446602 | 0.705882 |
41 | 3UK | 0.446429 | 0.72619 |
42 | AP5 | 0.445545 | 0.743902 |
43 | B4P | 0.445545 | 0.743902 |
44 | OOB | 0.445455 | 0.73494 |
45 | J7C | 0.444444 | 0.719512 |
46 | ZAS | 0.443299 | 0.828947 |
47 | AT4 | 0.441176 | 0.738095 |
48 | ADP MG | 0.441176 | 0.7625 |
49 | AN2 | 0.441176 | 0.73494 |
50 | S4M | 0.44 | 0.701149 |
51 | 8LE | 0.439252 | 0.689655 |
52 | SXZ | 0.438596 | 0.705882 |
53 | APC MG | 0.438095 | 0.765432 |
54 | DLL | 0.4375 | 0.73494 |
55 | AU1 | 0.436893 | 0.746988 |
56 | 8LQ | 0.436364 | 0.697674 |
57 | A3P | 0.435644 | 0.719512 |
58 | SAI | 0.433962 | 0.728395 |
59 | 3AM | 0.43299 | 0.707317 |
60 | ACP | 0.432692 | 0.705882 |
61 | HEJ | 0.432692 | 0.722892 |
62 | ATP | 0.432692 | 0.722892 |
63 | SFG | 0.432692 | 0.74359 |
64 | H1Q | 0.432692 | 0.753086 |
65 | S8M | 0.432432 | 0.797468 |
66 | 5AS | 0.431373 | 0.677419 |
67 | SRP | 0.431193 | 0.697674 |
68 | SMM | 0.431193 | 0.701149 |
69 | A3N | 0.43 | 0.734177 |
70 | GAP | 0.429907 | 0.72619 |
71 | SAM | 0.429907 | 0.72619 |
72 | B5V | 0.429825 | 0.717647 |
73 | PR8 | 0.429825 | 0.677778 |
74 | APR | 0.428571 | 0.722892 |
75 | AQP | 0.428571 | 0.722892 |
76 | 5FA | 0.428571 | 0.722892 |
77 | AR6 | 0.428571 | 0.722892 |
78 | APC | 0.428571 | 0.717647 |
79 | PAJ | 0.428571 | 0.666667 |
80 | PRX | 0.428571 | 0.705882 |
81 | F0P | 0.427419 | 0.722892 |
82 | OZP | 0.42623 | 0.722892 |
83 | KOY | 0.42623 | 0.728395 |
84 | 5AL | 0.425926 | 0.714286 |
85 | EEM | 0.425926 | 0.705882 |
86 | 00A | 0.424779 | 0.701149 |
87 | ATP MG | 0.424528 | 0.7625 |
88 | SAP | 0.424528 | 0.729412 |
89 | AD9 | 0.424528 | 0.705882 |
90 | ADP PO3 | 0.424528 | 0.7625 |
91 | RBY | 0.424528 | 0.717647 |
92 | ADV | 0.424528 | 0.717647 |
93 | SA8 | 0.424528 | 0.702381 |
94 | AGS | 0.424528 | 0.729412 |
95 | MAO | 0.421569 | 0.752941 |
96 | G5A | 0.420561 | 0.677419 |
97 | 8QN | 0.419643 | 0.714286 |
98 | 9SN | 0.418803 | 0.693182 |
99 | 8LH | 0.418182 | 0.697674 |
100 | VO4 ADP | 0.418182 | 0.73494 |
101 | ADP VO4 | 0.418182 | 0.73494 |
102 | P5A | 0.417391 | 0.666667 |
103 | ACQ | 0.416667 | 0.705882 |
104 | TAT | 0.416667 | 0.738095 |
105 | T99 | 0.416667 | 0.738095 |
106 | ANP | 0.416667 | 0.746988 |
107 | 5AD | 0.41573 | 0.716216 |
108 | FA5 | 0.415254 | 0.717647 |
109 | B5Y | 0.415254 | 0.709302 |
110 | B5M | 0.415254 | 0.709302 |
111 | HQG | 0.414414 | 0.714286 |
112 | 52H | 0.414414 | 0.677419 |
113 | FYA | 0.413793 | 0.73494 |
114 | 3OD | 0.413793 | 0.705882 |
115 | NVA LMS | 0.412281 | 0.673684 |
116 | AHX | 0.412281 | 0.732558 |
117 | PAP | 0.411215 | 0.710843 |
118 | DAL AMP | 0.410714 | 0.73494 |
119 | 53H | 0.410714 | 0.677419 |
120 | 8X1 | 0.410714 | 0.65625 |
121 | DQV | 0.409836 | 0.73494 |
122 | MHZ | 0.409524 | 0.693182 |
123 | A5A | 0.409091 | 0.7 |
124 | ADP ALF | 0.409091 | 0.709302 |
125 | ALF ADP | 0.409091 | 0.709302 |
126 | 2AM | 0.408163 | 0.698795 |
127 | 9ZD | 0.40708 | 0.701149 |
128 | OZV | 0.40708 | 0.722892 |
129 | 9ZA | 0.40708 | 0.701149 |
130 | GEK | 0.40708 | 0.753086 |
131 | 25A | 0.40708 | 0.743902 |
132 | A3G | 0.405941 | 0.725 |
133 | NEC | 0.405941 | 0.696203 |
134 | 6YZ | 0.405405 | 0.705882 |
135 | S7M | 0.405405 | 0.72619 |
136 | SSA | 0.405405 | 0.677419 |
137 | WAQ | 0.405172 | 0.701149 |
138 | A A | 0.405172 | 0.765432 |
139 | AMO | 0.403509 | 0.697674 |
140 | 4AD | 0.403509 | 0.709302 |
141 | LSS | 0.403509 | 0.663158 |
142 | ADQ | 0.403509 | 0.72619 |
143 | YAP | 0.403361 | 0.709302 |
144 | 54H | 0.401786 | 0.684783 |
145 | VMS | 0.401786 | 0.684783 |
146 | 1ZZ | 0.401709 | 0.67033 |
147 | BIS | 0.401709 | 0.681818 |
148 | PTJ | 0.401709 | 0.674157 |
149 | 9K8 | 0.401709 | 0.65625 |
150 | ME8 | 0.401709 | 0.67033 |
151 | A3S | 0.4 | 0.734177 |
152 | PPS | 0.4 | 0.677778 |
This union binding pocket(no: 1) in the query (biounit: 3cow.bio1) has 42 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
This union binding pocket(no: 2) in the query (biounit: 3cow.bio1) has 45 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |