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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 247 families. | |||||
1 | 1K0B | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
2 | 1K0A | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
3 | 1K0C | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
4 | 1K0D | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 1039 families. | |||||
1 | 3GX0 | Kd = 2.4 uM | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
2 | 4F0B | - | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
3 | 4ZBA | Kd = 3.09 uM | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
4 | 4ZBB | - | GDN | C16 H19 N5 O10 S | c1cc(c(cc1.... |
5 | 4ZB9 | Kd = 3.09 uM | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
6 | 4ZB6 | Kd = 0.53 uM | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
7 | 4ZB8 | Kd = 0.94 uM | GDS | C20 H32 N6 O12 S2 | C(CC(=O)N[.... |
8 | 4ZBD | Kd = 1.6 uM | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
9 | 1K0B | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
10 | 1K0A | - | GTX | C16 H30 N3 O6 S | CCCCCCSC[C.... |
11 | 1K0C | - | GTB | C17 H22 N4 O8 S | c1cc(ccc1C.... |
12 | 1K0D | - | GSH | C10 H17 N3 O6 S | C(CC(=O)N[.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | GSH | 1 | 1 |
2 | HCG | 0.75 | 0.973684 |
3 | HGS | 0.730769 | 0.925 |
4 | GSM | 0.690909 | 0.878049 |
5 | GS8 | 0.672727 | 0.840909 |
6 | GDS | 0.672727 | 0.837209 |
7 | GTS | 0.672727 | 0.660714 |
8 | GSF | 0.660714 | 0.72549 |
9 | AHE | 0.649123 | 0.9 |
10 | 3GC | 0.645833 | 0.918919 |
11 | HGD | 0.637931 | 0.837209 |
12 | GCG | 0.6 | 0.860465 |
13 | KGT | 0.592593 | 0.923077 |
14 | TGG | 0.587302 | 0.9 |
15 | BWS | 0.581818 | 0.871795 |
16 | TS5 | 0.573529 | 0.880952 |
17 | GSB | 0.528571 | 0.878049 |
18 | 0HH | 0.528571 | 0.782609 |
19 | GSO | 0.521127 | 0.857143 |
20 | BOB | 0.493506 | 0.75 |
21 | GTB | 0.493333 | 0.631579 |
22 | GBI | 0.486842 | 0.782609 |
23 | 48T | 0.481013 | 0.8 |
24 | GTD | 0.480519 | 0.6 |
25 | ESG | 0.480519 | 0.62069 |
26 | L9X | 0.480519 | 0.62069 |
27 | 1R4 | 0.474359 | 0.62069 |
28 | GIP | 0.474359 | 0.6 |
29 | GBP | 0.468354 | 0.6 |
30 | GPS | 0.468354 | 0.72 |
31 | GPR | 0.468354 | 0.72 |
32 | GAZ | 0.457831 | 0.679245 |
33 | GVX | 0.45679 | 0.8 |
34 | HFV | 0.447761 | 0.8 |
35 | ASV | 0.446154 | 0.9 |
36 | GNB | 0.445783 | 0.6 |
37 | VB1 | 0.444444 | 0.9 |
38 | W05 | 0.444444 | 0.923077 |
39 | LZ6 | 0.436782 | 0.692308 |
40 | ACV | 0.430769 | 0.878049 |
41 | CDH | 0.424242 | 0.818182 |
42 | BCV | 0.424242 | 0.9 |
43 | 2G2 | 0.42029 | 0.615385 |
44 | HGA | 0.42 | 0.622222 |
45 | MEQ | 0.411765 | 0.658537 |
46 | M8F | 0.411765 | 0.837209 |
47 | TS4 | 0.410256 | 0.804348 |
48 | M9F | 0.405797 | 0.837209 |
49 | KKA | 0.4 | 0.894737 |
50 | ACW | 0.4 | 0.8 |
51 | M2W | 0.4 | 0.8 |
This union binding pocket(no: 1) in the query (biounit: 1k0d.bio1) has 18 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 1YZX | GSF | 0.884956 |
2 | 4OD7 | ACE PRO TRP ALA THR CYS ASP SER NH2 | 2.63158 |
3 | 2HHP | FLC | 2.69231 |
4 | 2VZ0 | NAP | 2.69231 |
5 | 2VZ0 | D64 | 2.69231 |
6 | 4I90 | CHT | 3.07692 |
7 | 1FIQ | FAD | 3.46154 |
8 | 1R4W | GSH | 3.53982 |
9 | 3NRZ | FAD | 3.65854 |
10 | 5JIB | OIA | 3.84615 |
11 | 2BSA | NAP | 3.84615 |
12 | 1XW6 | GSH | 4.12844 |
13 | 1B4P | GPS | 4.14747 |
14 | 3RC1 | NAP | 4.23077 |
15 | 3WD6 | GSH | 4.29688 |
16 | 2AAW | GTX | 4.5045 |
17 | 1K4M | CIT | 4.69484 |
18 | 3L4N | GSH | 4.72441 |
19 | 2GSQ | GBI | 4.9505 |
20 | 3ITJ | CIT | 5 |
21 | 1GSU | GTX | 5.02283 |
22 | 2C4J | GSO | 5.04587 |
23 | 3RHC | GSH | 5.30973 |
24 | 1K1Y | MAL | 5.38462 |
25 | 2FHE | GSH | 5.55556 |
26 | 3O76 | GTB | 5.74163 |
27 | 1M0U | GSH | 6.0241 |
28 | 2Y8L | ADP | 6.89655 |
29 | 2Y8L | AMP | 6.89655 |
30 | 4G10 | GSH | 7.30769 |
31 | 6GCB | GSH | 7.30769 |
32 | 2WUL | GSH | 7.62712 |
33 | 4A59 | AMP | 7.69231 |
34 | 2JAC | GSH | 8.18182 |
35 | 5KQA | GSH | 8.33333 |
36 | 6F70 | GSH | 8.73016 |
37 | 4WR4 | GSH | 9.01639 |
38 | 4G19 | GSH | 9.09091 |
39 | 2WCI | GSH | 9.23077 |
40 | 3ISO | GSH | 9.63303 |
41 | 2IMF | GSH | 9.85222 |
42 | 2IMF | TOM | 9.85222 |
43 | 2PVQ | GSH | 9.95025 |
44 | 2GSR | GTS | 10.1449 |
45 | 3VPQ | GSH | 10.2941 |
46 | 4USS | GSH | 10.3846 |
47 | 6HQD | SRT | 10.3846 |
48 | 5G5F | GSH | 10.4803 |
49 | 3IE3 | N11 | 10.5263 |
50 | 3IE3 | GSH | 10.5263 |
51 | 3C3N | FMN | 10.7692 |
52 | 1OYJ | GSH | 10.8225 |
53 | 5J3R | GSH | 10.8374 |
54 | 3W8S | GSH | 11.165 |
55 | 6F68 | GSH | 11.3821 |
56 | 6F68 | 4EU | 11.3821 |
57 | 1ZL9 | GSH | 11.5942 |
58 | 2ON5 | GSH | 11.6505 |
59 | 1YDK | GTX | 11.7117 |
60 | 1ML6 | GBX | 11.7647 |
61 | 5AN1 | GSH | 11.8721 |
62 | 3GST | GPR | 11.9816 |
63 | 2HNL | GSH | 12.4444 |
64 | 3IK7 | BOB | 12.6126 |
65 | 5YWX | GSH | 12.6263 |
66 | 5YWX | 93C | 12.6263 |
67 | 1U3I | GSH | 12.7962 |
68 | 2C80 | GTX | 12.7962 |
69 | 3N5O | GSH | 13.1915 |
70 | 5H5L | GSH | 13.8614 |
71 | 5LOL | GSH | 14.4186 |
72 | 2V6K | TGG | 14.486 |
73 | 4TR1 | GSH | 15.2174 |
74 | 4AGS | GSH | 15.3846 |
75 | 4IS0 | GDS | 15.7676 |
76 | 4IS0 | 1R4 | 15.7676 |
77 | 1N2A | GTS | 15.9204 |
78 | 1PD2 | GSH | 16.5829 |
79 | 1TU7 | GSH | 16.8269 |
80 | 2C3Q | GTX | 17.004 |
81 | 1DUG | GSH | 18.8034 |
82 | 1V2A | GTS | 19.5238 |
83 | 2DSA | HPX | 19.7044 |
84 | 2DSA | GSH | 19.7044 |
85 | 2YCD | GTB | 20 |
86 | 5GZZ | GSH | 20.1835 |
87 | 3F6D | GTX | 21.4612 |
88 | 1R5A | GTS | 22.4771 |
89 | 1PN9 | GTX | 22.9665 |
90 | 2IMI | GSH | 24.8869 |
91 | 1GWC | GTX | 30.8696 |
92 | 1VF1 | GSH | 31.441 |
93 | 4RI6 | GSH | 33.9535 |
94 | 5FHI | GSH | 34.8361 |
95 | 3WYW | GSH | 35.1852 |
96 | 4XT0 | GSH | 36.1789 |
97 | 3VWX | GSH | 37.8378 |
98 | 4YH2 | GSH | 40.0901 |
99 | 1JLV | GSH | 40.1914 |
100 | 3IBH | GSH | 40.7725 |
101 | 5ECS | GSH | 40.8072 |
102 | 5ECP | GSH | 40.8072 |
103 | 5ZWP | GSH | 40.8654 |
104 | 4PNG | GSF | 43.2314 |
105 | 2VO4 | GTB | 43.8356 |
106 | 5UUO | GSH | 43.8462 |
107 | 6EP7 | GSH | 44.5455 |
108 | 1FW1 | GSH | 44.9074 |
109 | 3C8E | GSH | 45.7692 |
110 | 1AXD | GGL CYW GLY | 45.933 |
111 | 5F05 | GSH | 46.2264 |
112 | 5A4W | QCT | 48.1132 |
113 | 5F06 | GSH | 48.6111 |
114 | 6F05 | GTS | 49.7674 |