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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 20 families. | |||||
1 | 1NWT | - | NAG NAG NAG NAG NDG NAG | n/a | n/a |
2 | 1NWU | - | NAG NAG NAG NDG | n/a | n/a |
3 | 1HJW | - | NAG NAG NAG NAG NAG | n/a | n/a |
4 | 1ZBC | - | TRP PRO TRP | n/a | n/a |
5 | 2DT0 | - | NAG NAG NAG | n/a | n/a |
6 | 2DT1 | - | NAG NAG NAG NAG | n/a | n/a |
7 | 1WAW | ic50 = 0.013 uM | 0AR DPR HSE HIS UN1 | n/a | n/a |
8 | 1WB0 | ic50 = 4.5 uM | VR0 MEA IAS IAS DAL | n/a | n/a |
9 | 4WKH | - | NAG NAG | n/a | n/a |
10 | 1HKK | ic50 = 40 nM | NAA AMI NAA | n/a | n/a |
11 | 4WK9 | - | NAG NAG | n/a | n/a |
12 | 5NRF | ic50 = 163 nM | 95Q | C22 H27 Cl N6 | c1ccc(cc1).... |
13 | 4WKF | - | NAG NAG | n/a | n/a |
14 | 6JK6 | Kd = 1.12 uM | BV0 | C24 H25 N6 O3 | CC1=CC=CN2.... |
15 | 6ZE8 | ic50 = 23 nM | QGB | C19 H27 Cl N6 O | C[C@H]1CN(.... |
16 | 5NR8 | ic50 = 175 nM | 95N | C16 H23 Br N6 | CN(CCc1ccc.... |
17 | 5NRA | ic50 = 123 nM | 95K | C19 H29 Br N6 | CC(C)CN(CC.... |
18 | 6JJR | Ki = 0.049 uM | BU0 | C27 H25 N5 O2 | C[C@@H](c1.... |
19 | 2YBT | ic50 = 20 uM | DW0 | C17 H20 N8 O4 | Cn1cnc2c1C.... |
20 | 3RM4 | Kd = 1.69 uM | 3RM | C14 H19 Br N6 O | c1cc(ccc1O.... |
21 | 3RM9 | Kd = 17 uM | 613 | C11 H15 Cl N4 | [H]/N=C(N).... |
22 | 2YBU | Ki = 0.42 uM | CX9 | C16 H18 N8 O4 | Cn1cnc2c1C.... |
23 | 3RME | ic50 = 22 uM | RME | C17 H22 N6 O3 | Cc1ccnc(c1.... |
24 | 3FY1 | - | NAA AMI NA1 | n/a | n/a |
25 | 4P8V | Kd = 204 uM | NAG NAG | n/a | n/a |
26 | 4AY1 | - | NAG NAG NAG NAG | n/a | n/a |
27 | 4P8X | Kd = 0.04 uM | NAG NAG NAG NAG NAG NAG | n/a | n/a |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 223 families. | |||||
1 | 5Y2B | - | NAG NAG NAG NAG NAG NAG NAG | n/a | n/a |
2 | 6JAW | Ki = 2.18 uM | BBO | C19 H20 N2 O3 | c1cc2cccc3.... |
3 | 6JAX | - | GCS GCS GCS GCS GCS GCS GCS GCS | n/a | n/a |
4 | 6JAV | Ki = 1.72 uM | BC0 | C20 H19 Cl N4 S2 | CN1Cc2c(c3.... |
5 | 6JAY | Ki = 1.99 uM | JUK | C22 H22 N5 O4 | c1cc(oc1)C.... |
6 | 1NWT | - | NAG NAG NAG NAG NDG NAG | n/a | n/a |
7 | 1NWU | - | NAG NAG NAG NDG | n/a | n/a |
8 | 1HJW | - | NAG NAG NAG NAG NAG | n/a | n/a |
9 | 3WQV | Kd = 6.2 uM | GCS GCS GCS GCS GCS | n/a | n/a |
10 | 3WQW | - | GCS GCS GCS GCS GCS | n/a | n/a |
11 | 1WNO | - | NAG | C8 H15 N O6 | CC(=O)N[C@.... |
12 | 2A3C | Kd = 43 uM | PNX | C13 H18 N4 O3 | CC(=O)CCCC.... |
13 | 2A3A | ic50 = 1500 uM | TEP | C7 H8 N4 O2 | CN1c2c([nH.... |
14 | 1W9U | Kd = 0.81 uM | 0AR DPR HSE HIS UN1 | n/a | n/a |
15 | 6KXN | - | NAG NAG | n/a | n/a |
16 | 6KXL | - | NAG | C8 H15 N O6 | CC(=O)N[C@.... |
17 | 6KXM | - | NAG NAG | n/a | n/a |
18 | 1ZB5 | - | TRP PRO TRP | n/a | n/a |
19 | 2DSU | - | NDG NAG NAG | n/a | n/a |
20 | 1ZBC | - | TRP PRO TRP | n/a | n/a |
21 | 2DT0 | - | NAG NAG NAG | n/a | n/a |
22 | 2DT1 | - | NAG NAG NAG NAG | n/a | n/a |
23 | 2DT3 | Kd = 18 uM | NAG NAG NAG NAG NAG NAG | n/a | n/a |
24 | 1WAW | ic50 = 0.013 uM | 0AR DPR HSE HIS UN1 | n/a | n/a |
25 | 1WB0 | ic50 = 4.5 uM | VR0 MEA IAS IAS DAL | n/a | n/a |
26 | 5Y2C | - | NAG NAG NAG NAG NAG | n/a | n/a |
27 | 4WKH | - | NAG NAG | n/a | n/a |
28 | 1HKK | ic50 = 40 nM | NAA AMI NAA | n/a | n/a |
29 | 4WK9 | - | NAG NAG | n/a | n/a |
30 | 5NRF | ic50 = 163 nM | 95Q | C22 H27 Cl N6 | c1ccc(cc1).... |
31 | 4WKF | - | NAG NAG | n/a | n/a |
32 | 6JK6 | Kd = 1.12 uM | BV0 | C24 H25 N6 O3 | CC1=CC=CN2.... |
33 | 6ZE8 | ic50 = 23 nM | QGB | C19 H27 Cl N6 O | C[C@H]1CN(.... |
34 | 5NR8 | ic50 = 175 nM | 95N | C16 H23 Br N6 | CN(CCc1ccc.... |
35 | 5NRA | ic50 = 123 nM | 95K | C19 H29 Br N6 | CC(C)CN(CC.... |
36 | 6JJR | Ki = 0.049 uM | BU0 | C27 H25 N5 O2 | C[C@@H](c1.... |
37 | 3RM8 | ic50 = 0.7 uM | RM8 | C19 H22 N4 | Cc1c(c2ccc.... |
38 | 2YBT | ic50 = 20 uM | DW0 | C17 H20 N8 O4 | Cn1cnc2c1C.... |
39 | 3RM4 | Kd = 1.69 uM | 3RM | C14 H19 Br N6 O | c1cc(ccc1O.... |
40 | 3RM9 | Kd = 17 uM | 613 | C11 H15 Cl N4 | [H]/N=C(N).... |
41 | 2YBU | Ki = 0.42 uM | CX9 | C16 H18 N8 O4 | Cn1cnc2c1C.... |
42 | 3RME | ic50 = 22 uM | RME | C17 H22 N6 O3 | Cc1ccnc(c1.... |
43 | 3FY1 | - | NAA AMI NA1 | n/a | n/a |
44 | 4P8V | Kd = 204 uM | NAG NAG | n/a | n/a |
45 | 4AY1 | - | NAG NAG NAG NAG | n/a | n/a |
46 | 4P8X | Kd = 0.04 uM | NAG NAG NAG NAG NAG NAG | n/a | n/a |
47 | 4R5E | Kd = 0.000000064 M | AO3 | C25 H42 N4 O14 | CC(=O)N[C@.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | NAG NAG NAG | 1 | 1 |
2 | NAG NAG NAG NAG NAG NAG NAG | 1 | 1 |
3 | NAG NAG NAG NAG | 1 | 1 |
4 | NAG NAG BMA | 0.830986 | 0.981132 |
5 | NAG NAG BMA MAN | 0.7375 | 0.981132 |
6 | NAG NAG BMA BMA | 0.730769 | 0.981481 |
7 | NAG NAG BMA MAN MAN NAG NAG | 0.680851 | 1 |
8 | NAG NAG NAG NAG NAG NAG NAG NAG | 0.680556 | 0.924528 |
9 | NDG NAG NAG NAG NAG | 0.680556 | 0.924528 |
10 | NAG NAG NAG NAG NAG NAG | 0.680556 | 0.924528 |
11 | NAG NAG NAG NAG NAG | 0.680556 | 0.924528 |
12 | NAG BMA | 0.647887 | 0.90566 |
13 | NAG NOJ NAG | 0.62963 | 0.894737 |
14 | Z4S NAG NAG | 0.62963 | 0.859649 |
15 | NAG NOJ NAG NAG | 0.62963 | 0.912281 |
16 | GDL NAG | 0.625 | 0.90566 |
17 | NAG NAG BMA MAN MAN MAN MAN | 0.584158 | 0.981132 |
18 | MBG A2G | 0.573333 | 0.851852 |
19 | GAL NGA | 0.565789 | 0.867925 |
20 | NAG NGT NAG | 0.551724 | 0.777778 |
21 | BGC GAL NGA | 0.55 | 0.849057 |
22 | BMA MAN NAG | 0.548781 | 0.849057 |
23 | Z3Q NGA | 0.547619 | 0.777778 |
24 | GAL NAG GAL | 0.536585 | 0.849057 |
25 | AMV NAG AMU NAG | 0.533333 | 0.890909 |
26 | MAN NAG | 0.533333 | 0.849057 |
27 | NAG NAG BMA MAN NAG | 0.532609 | 0.924528 |
28 | 3QL | 0.530864 | 0.842105 |
29 | MAN NAG GAL | 0.52439 | 0.849057 |
30 | NAG GAL NAG | 0.52381 | 0.90566 |
31 | MAN MAN NAG | 0.52381 | 0.886792 |
32 | A2G NAG | 0.519481 | 0.90566 |
33 | NAG NAG NAG TMX | 0.517647 | 0.790323 |
34 | 6Y2 | 0.516854 | 0.720588 |
35 | NAA AMI NAA | 0.516129 | 0.710145 |
36 | AO3 | 0.516129 | 0.710145 |
37 | NAG NGO | 0.511905 | 0.79661 |
38 | NDG NAG | 0.506329 | 0.924528 |
39 | GAL NAG GAL NAG GAL | 0.505747 | 0.90566 |
40 | GAL NGA A2G | 0.5 | 0.90566 |
41 | MBG NAG | 0.5 | 0.851852 |
42 | NAG NAG FUL BMA MAN MAN NAG GAL | 0.495495 | 1 |
43 | UMG | 0.494845 | 0.816667 |
44 | BMA MAN MAN NAG GAL NAG | 0.49 | 0.90566 |
45 | NAG GAL NAG GAL NAG GAL | 0.488636 | 0.924528 |
46 | NAG GAL NAG GAL | 0.488636 | 0.90566 |
47 | BGC GAL NAG | 0.488372 | 0.849057 |
48 | NGT NAG | 0.482759 | 0.761905 |
49 | BGC GAL GLA NGA | 0.477778 | 0.849057 |
50 | AH0 NAG | 0.477273 | 0.844828 |
51 | SN5 SN5 | 0.475 | 0.754386 |
52 | GUM | 0.474227 | 0.816667 |
53 | MMA MAN NAG | 0.465116 | 0.851852 |
54 | 2F8 | 0.464789 | 0.796296 |
55 | MAG | 0.464789 | 0.796296 |
56 | MAN MAN MAN NAG NAG | 0.462366 | 0.90566 |
57 | AMU NAG | 0.460674 | 0.907407 |
58 | GAL FUC A2G | 0.45977 | 0.867925 |
59 | GN1 | 0.459459 | 0.709677 |
60 | NG1 | 0.459459 | 0.709677 |
61 | NAG NAG BMA MAN MAN NAG GAL NAG | 0.457944 | 0.924528 |
62 | NM9 NAG | 0.454545 | 0.890909 |
63 | FHY | 0.452632 | 0.859649 |
64 | NAG AH0 | 0.451613 | 0.844828 |
65 | NAA AMI NA1 | 0.45098 | 0.7 |
66 | NDG BMA MAN MAN NAG GAL NAG | 0.448598 | 0.924528 |
67 | JXD | 0.447619 | 0.728571 |
68 | NAG GAL | 0.443038 | 0.849057 |
69 | NAG NAG MAN MAN MAN | 0.44 | 0.90566 |
70 | BGC FUC GAL NAG GAL | 0.44 | 0.867925 |
71 | BDP NPO NDG BDP NDG | 0.439252 | 0.720588 |
72 | MMA MAN NAG MAN NAG NAG | 0.4375 | 0.907407 |
73 | BGC FUC GAL NAG | 0.4375 | 0.867925 |
74 | BMA Z4Y NAG | 0.43617 | 0.833333 |
75 | BGC FUC GAL FUC A2G | 0.43299 | 0.886792 |
76 | GYU | 0.432099 | 0.813559 |
77 | BGC GAL FUC A2G | 0.428571 | 0.867925 |
78 | BGC GAL NAG NAG GAL GAL | 0.425743 | 0.90566 |
79 | C4W NAG FUC BMA | 0.425743 | 0.875 |
80 | TVD GAL | 0.425 | 0.888889 |
81 | C4W NAG FUC BMA MAN NAG | 0.424779 | 0.875 |
82 | SN5 NGT SN5 | 0.421053 | 0.6875 |
83 | NAG GAL GLC NAG GLC RAM | 0.416667 | 0.90566 |
84 | 3YW | 0.4125 | 0.811321 |
85 | ALA ASN LYS NAG NAG BMA MAN MAN NAG NAG | 0.40678 | 0.910714 |
86 | NAG ASN NAG BMA MAN MAN NAG NAG | 0.40678 | 0.894737 |
87 | BGC GAL NGA GAL | 0.406593 | 0.849057 |
88 | LEC NGA | 0.40625 | 0.720588 |
89 | NAG FUC GAL FUC A2G | 0.405941 | 0.924528 |
90 | NAG GAL FUC FUC A2G | 0.405941 | 0.924528 |
91 | GAL NAG | 0.404762 | 0.849057 |
92 | NAG BDP NAG BDP NAG BDP NAG | 0.40404 | 0.907407 |
93 | NAG NAG | 0.402299 | 0.924528 |
94 | NAG BMA MAN MAN NAG GAL NAG GAL | 0.401869 | 0.924528 |
95 | ALA NAG AH0 DAL | 0.4 | 0.830508 |
96 | MA8 | 0.4 | 0.821429 |
97 | C4W NAG FUC BMA MAN MAN NAG NAG | 0.4 | 0.875 |
No: | Ligand | Similarity coefficient |
---|---|---|
1 | NAG NAG NAG NDG | 0.9681 |
2 | NDG NAG NAG NAG | 0.9515 |
3 | NDG NAG NAG NDG | 0.9436 |
This union binding pocket(no: 1) in the query (biounit: 2dt3.bio1) has 23 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6JMN | BV0 | 39.8892 |