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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 | ACK | 1 | 1 |
2 | QQY | 0.735294 | 0.941176 |
3 | QQX | 0.720588 | 0.927536 |
4 | GGZ | 0.658537 | 0.818182 |
5 | LQJ | 0.604396 | 0.914286 |
6 | KL2 | 0.583333 | 0.940298 |
7 | 7D7 | 0.567164 | 0.782609 |
8 | ADN | 0.536232 | 0.811594 |
9 | XYA | 0.536232 | 0.811594 |
10 | RAB | 0.536232 | 0.811594 |
11 | CMP | 0.5 | 0.897059 |
12 | 2BA | 0.5 | 0.884058 |
13 | 5N5 | 0.5 | 0.785714 |
14 | 7D5 | 0.493506 | 0.847222 |
15 | 5CD | 0.493151 | 0.771429 |
16 | A4D | 0.493151 | 0.785714 |
17 | 2AM | 0.487179 | 0.913043 |
18 | M2T | 0.486842 | 0.701299 |
19 | 3AM | 0.481013 | 0.926471 |
20 | A | 0.475 | 0.885714 |
21 | AMP | 0.475 | 0.885714 |
22 | EP4 | 0.473684 | 0.72 |
23 | NWW | 0.472973 | 0.75 |
24 | 3AD | 0.472973 | 0.823529 |
25 | OVE | 0.469136 | 0.875 |
26 | DTA | 0.467532 | 0.753425 |
27 | 5AD | 0.464789 | 0.761194 |
28 | A3G | 0.463415 | 0.767123 |
29 | MTA | 0.461538 | 0.739726 |
30 | AV2 | 0.461538 | 0.887324 |
31 | Y3J | 0.459459 | 0.73913 |
32 | CC5 | 0.458333 | 0.782609 |
33 | J7C | 0.457831 | 0.736842 |
34 | LMS | 0.45679 | 0.753086 |
35 | RP1 | 0.45679 | 0.835616 |
36 | SP1 | 0.45679 | 0.835616 |
37 | A3S | 0.453488 | 0.777778 |
38 | 3L1 | 0.453333 | 0.763889 |
39 | 3D1 | 0.453333 | 0.763889 |
40 | 7D3 | 0.452381 | 0.824324 |
41 | AMP MG | 0.451219 | 0.871429 |
42 | 6RE | 0.451219 | 0.727273 |
43 | 3DH | 0.45 | 0.739726 |
44 | A2P | 0.447059 | 0.898551 |
45 | A3P | 0.447059 | 0.885714 |
46 | NEC | 0.445783 | 0.760563 |
47 | ADP | 0.44186 | 0.861111 |
48 | 45A | 0.440476 | 0.861111 |
49 | ABM | 0.440476 | 0.861111 |
50 | A2D | 0.440476 | 0.861111 |
51 | ZAS | 0.439024 | 0.733333 |
52 | GJV | 0.435294 | 0.717949 |
53 | S4M | 0.435294 | 0.654762 |
54 | SRA | 0.433735 | 0.837838 |
55 | 7D4 | 0.431818 | 0.824324 |
56 | MAO | 0.430233 | 0.707317 |
57 | BA3 | 0.430233 | 0.861111 |
58 | AP2 | 0.430233 | 0.826667 |
59 | A12 | 0.430233 | 0.826667 |
60 | DSH | 0.428571 | 0.714286 |
61 | SO8 | 0.428571 | 0.756757 |
62 | AOC | 0.428571 | 0.763889 |
63 | OZV | 0.427083 | 0.887324 |
64 | 2VA | 0.426966 | 0.767123 |
65 | A3T | 0.426966 | 0.788732 |
66 | ATP | 0.426966 | 0.861111 |
67 | HEJ | 0.426966 | 0.861111 |
68 | 5X8 | 0.426966 | 0.72973 |
69 | 5AS | 0.425287 | 0.729412 |
70 | AF2 AF2 AF2 AF2 AF2 AF2 | 0.425287 | 0.805556 |
71 | B4P | 0.425287 | 0.861111 |
72 | AP5 | 0.425287 | 0.861111 |
73 | A3N | 0.423529 | 0.753425 |
74 | 1YC | 0.423077 | 0.835616 |
75 | AQP | 0.422222 | 0.861111 |
76 | 5FA | 0.422222 | 0.861111 |
77 | APC | 0.422222 | 0.826667 |
78 | 2A5 | 0.422222 | 0.837838 |
79 | ADP BEF | 0.420455 | 0.859155 |
80 | SON | 0.420455 | 0.826667 |
81 | AN2 | 0.420455 | 0.849315 |
82 | ADP MG | 0.420455 | 0.859155 |
83 | AT4 | 0.420455 | 0.826667 |
84 | AD9 | 0.417582 | 0.837838 |
85 | ATR | 0.417582 | 0.885714 |
86 | NVA 2AD | 0.417582 | 0.727273 |
87 | PAP | 0.417582 | 0.873239 |
88 | 101 | 0.416667 | 0.873239 |
89 | AU1 | 0.41573 | 0.837838 |
90 | M33 | 0.41573 | 0.849315 |
91 | ADX | 0.41573 | 0.775 |
92 | MHZ | 0.41573 | 0.686747 |
93 | CA0 | 0.41573 | 0.837838 |
94 | NWQ | 0.414634 | 0.728571 |
95 | VRT | 0.413043 | 0.736842 |
96 | SAH | 0.413043 | 0.710526 |
97 | DA | 0.411765 | 0.847222 |
98 | D5M | 0.411765 | 0.847222 |
99 | N5O | 0.411765 | 0.777778 |
100 | KG4 | 0.411111 | 0.837838 |
101 | SFG | 0.411111 | 0.716216 |
102 | ACP | 0.411111 | 0.837838 |
103 | 50T | 0.411111 | 0.849315 |
104 | CUU | 0.411111 | 0.861111 |
105 | ARJ | 0.410256 | 0.73913 |
106 | AFX | 0.410256 | 0.689189 |
107 | ACQ | 0.408602 | 0.837838 |
108 | T99 | 0.408602 | 0.826667 |
109 | V3L | 0.408602 | 0.861111 |
110 | TAT | 0.408602 | 0.826667 |
111 | AR6 | 0.406593 | 0.861111 |
112 | PRX | 0.406593 | 0.837838 |
113 | APR | 0.406593 | 0.861111 |
114 | 5F1 | 0.405063 | 0.722222 |
115 | A7D | 0.404494 | 0.767123 |
116 | PPS | 0.404255 | 0.775 |
117 | N5A | 0.402299 | 0.75 |
118 | ADP PO3 | 0.402174 | 0.859155 |
119 | SA8 | 0.402174 | 0.675 |
120 | RBY | 0.402174 | 0.826667 |
121 | ATP MG | 0.402174 | 0.859155 |
122 | APC MG | 0.402174 | 0.835616 |
123 | ADV | 0.402174 | 0.826667 |
124 | AGS | 0.402174 | 0.815789 |
125 | D3Y | 0.402062 | 0.756757 |
126 | TM1 | 0.401961 | 0.765432 |
127 | 1YD | 0.4 | 0.813333 |
128 | ALF ADP | 0.4 | 0.792208 |
129 | ANP MG | 0.4 | 0.849315 |
130 | 4BW | 0.4 | 0.813333 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | SGP | 0.9755 |
2 | 2GP | 0.9133 |
3 | P2G | 0.9106 |
4 | T3P | 0.9095 |
5 | 103 | 0.9045 |
6 | FMC | 0.9041 |
7 | FMB | 0.9032 |
8 | 5FD | 0.9022 |
9 | 9DI | 0.9010 |
10 | AD3 | 0.8993 |
11 | NOS | 0.8978 |
12 | TAL | 0.8968 |
13 | 1DA | 0.8954 |
14 | TBN | 0.8948 |
15 | UA2 | 0.8936 |
16 | XTS | 0.8926 |
17 | IMH | 0.8920 |
18 | DBM | 0.8911 |
19 | 3GP | 0.8900 |
20 | 3BH | 0.8890 |
21 | 6MD | 0.8888 |
22 | 2FA | 0.8885 |
23 | MDR | 0.8885 |
24 | 5ID | 0.8883 |
25 | UM3 | 0.8882 |
26 | 8OX | 0.8873 |
27 | FTU | 0.8871 |
28 | EKH | 0.8865 |
29 | 3Q0 | 0.8857 |
30 | MTP | 0.8856 |
31 | BGC GAL | 0.8846 |
32 | GMP | 0.8842 |
33 | RPP | 0.8831 |
34 | HPR | 0.8829 |
35 | PRH | 0.8829 |
36 | NOC | 0.8829 |
37 | 26A | 0.8822 |
38 | RVD | 0.8818 |
39 | GP0 | 0.8816 |
40 | 5NB | 0.8803 |
41 | MBY | 0.8797 |
42 | JMQ | 0.8793 |
43 | AGV | 0.8790 |
44 | GNG | 0.8787 |
45 | AZZ | 0.8782 |
46 | GPK | 0.8773 |
47 | PUR | 0.8772 |
48 | CFE | 0.8770 |
49 | 38B | 0.8769 |
50 | THM | 0.8767 |
51 | MTH | 0.8758 |
52 | CL9 | 0.8755 |
53 | MTI | 0.8741 |
54 | MG7 | 0.8736 |
55 | DK4 | 0.8725 |
56 | 6J3 | 0.8722 |
57 | URI | 0.8721 |
58 | EZB | 0.8719 |
59 | MCF | 0.8714 |
60 | 4UO | 0.8713 |
61 | 5UD | 0.8707 |
62 | 581 | 0.8707 |
63 | 5P7 | 0.8705 |
64 | KS5 | 0.8700 |
65 | 6EN | 0.8689 |
66 | 5I5 | 0.8687 |
67 | 5BX | 0.8687 |
68 | BNY | 0.8685 |
69 | F01 | 0.8681 |
70 | DCF | 0.8665 |
71 | 53X | 0.8655 |
72 | 5MD | 0.8644 |
73 | Z57 | 0.8644 |
74 | HO4 | 0.8627 |
75 | AQ1 | 0.8622 |
76 | TO1 | 0.8618 |
77 | RFZ | 0.8617 |
78 | Z15 | 0.8617 |
79 | MTM | 0.8616 |
80 | CJZ | 0.8598 |
81 | 2HN | 0.8583 |
82 | 13A | 0.8545 |
83 | UUA | 0.8534 |
This union binding pocket(no: 1) in the query (biounit: 2xmi.bio1) has 17 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |