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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 277 families. | |||||
1 | 4KOX | Kd = 16.9 uM | CLS | C16 H16 N2 O6 S2 | CC(=O)OCC1.... |
2 | 4KLW | - | KLW | C8 H7 N O3 | c1ccc(c(c1.... |
3 | 4KOV | Kd = 176.7 uM | KOV | C16 H16 N4 O8 S | CO/N=C(/c1.... |
4 | 4L8A | Kd = 3.9 uM | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
5 | 4KLV | Kd = 165.3 uM | KLV | C10 H9 O6 P | CC1=CC(=O).... |
6 | 4KOY | - | CSC | C16 H22 N3 O8 S | CC(=O)OCC1.... |
7 | 4KOT | Kd = 3.5 uM | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
8 | 5VD6 | - | 93P | C37 H56 N9 O20 P3 S | CC(C)(COP(.... |
9 | 4KOW | Kd = 49.3 uM | CFX | C16 H17 N3 O7 S2 | CO[C@@]1([.... |
10 | 4KOR | - | 4KR | C10 H12 N2 O5 S | CC(=O)OCC1.... |
11 | 4KOU | - | C04 | C16 H15 N5 O7 S2 | C=CC1=C(N2.... |
12 | 4KOS | - | 4KO | C15 H17 N7 O5 S3 | Cn1c(nnn1).... |
13 | 4KUB | Kd = 3.9 uM | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
14 | 5VDB | - | 93M | C39 H59 N10 O21 P3 S | CC(C)(COP(.... |
No: | PDB id | Binding Data | Representative ligand | Formula | Smiles |
---|---|---|---|---|---|
The Class containing this family consists of a total of 212 families. | |||||
1 | 4KOX | Kd = 16.9 uM | CLS | C16 H16 N2 O6 S2 | CC(=O)OCC1.... |
2 | 4KLW | - | KLW | C8 H7 N O3 | c1ccc(c(c1.... |
3 | 4KOV | Kd = 176.7 uM | KOV | C16 H16 N4 O8 S | CO/N=C(/c1.... |
4 | 4L8A | Kd = 3.9 uM | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
5 | 4KLV | Kd = 165.3 uM | KLV | C10 H9 O6 P | CC1=CC(=O).... |
6 | 4KOY | - | CSC | C16 H22 N3 O8 S | CC(=O)OCC1.... |
7 | 4KOT | Kd = 3.5 uM | CE3 | C16 H17 N5 O7 S2 | CC(=O)OCC1.... |
8 | 5VD6 | - | 93P | C37 H56 N9 O20 P3 S | CC(C)(COP(.... |
9 | 4KOW | Kd = 49.3 uM | CFX | C16 H17 N3 O7 S2 | CO[C@@]1([.... |
10 | 4KOR | - | 4KR | C10 H12 N2 O5 S | CC(=O)OCC1.... |
11 | 4KOU | - | C04 | C16 H15 N5 O7 S2 | C=CC1=C(N2.... |
12 | 4KOS | - | 4KO | C15 H17 N7 O5 S3 | Cn1c(nnn1).... |
13 | 4KUB | Kd = 3.9 uM | COA | C21 H36 N7 O16 P3 S | CC(C)(CO[P.... |
14 | 5VDB | - | 93M | C39 H59 N10 O21 P3 S | CC(C)(COP(.... |
No: | Ligand | ECFP6 Tc | MDL keys Tc |
---|---|---|---|
1 | 93M | 1 | 1 |
2 | 93P | 0.880503 | 1 |
3 | 01K | 0.790123 | 0.966292 |
4 | NHQ | 0.728916 | 0.977273 |
5 | CMC | 0.724359 | 0.988636 |
6 | SOP | 0.717949 | 0.966292 |
7 | FAQ | 0.708075 | 0.966292 |
8 | 0FQ | 0.701219 | 0.988636 |
9 | 2CP | 0.695652 | 0.977528 |
10 | A1S | 0.69375 | 0.966292 |
11 | COF | 0.691358 | 0.945055 |
12 | 3CP | 0.691358 | 0.988636 |
13 | COT | 0.682081 | 0.988636 |
14 | 4CO | 0.680723 | 0.977528 |
15 | UOQ | 0.678571 | 0.945055 |
16 | NHW | 0.678571 | 0.945055 |
17 | NHM | 0.678571 | 0.945055 |
18 | 01A | 0.676647 | 0.945652 |
19 | 0ET | 0.676647 | 0.945055 |
20 | CAO | 0.675159 | 0.934066 |
21 | COS | 0.675159 | 0.944444 |
22 | CIC | 0.674699 | 0.988636 |
23 | CA5 | 0.674157 | 0.945652 |
24 | CA8 | 0.670732 | 0.877551 |
25 | MCA | 0.668712 | 0.955556 |
26 | 4CA | 0.666667 | 0.977528 |
27 | ACO | 0.666667 | 0.934066 |
28 | MCD | 0.664596 | 0.944444 |
29 | OXK | 0.664596 | 0.966292 |
30 | MLC | 0.662577 | 0.966292 |
31 | BYC | 0.660606 | 0.966292 |
32 | 1VU | 0.660494 | 0.934066 |
33 | CMX | 0.660377 | 0.965909 |
34 | TGC | 0.658683 | 0.977528 |
35 | 3KK | 0.658385 | 0.944444 |
36 | FYN | 0.658385 | 0.965909 |
37 | CAJ | 0.656442 | 0.944444 |
38 | FCX | 0.65625 | 0.934066 |
39 | HFQ | 0.654971 | 0.966667 |
40 | MC4 | 0.654545 | 0.894737 |
41 | SCA | 0.654545 | 0.966292 |
42 | CA6 | 0.654321 | 0.877551 |
43 | COK | 0.654321 | 0.944444 |
44 | AMX | 0.654088 | 0.954545 |
45 | DCA | 0.653846 | 0.922222 |
46 | CS8 | 0.652941 | 0.934783 |
47 | GRA | 0.652695 | 0.966292 |
48 | BCO | 0.652439 | 0.944444 |
49 | 3HC | 0.652439 | 0.955056 |
50 | IVC | 0.652439 | 0.955056 |
51 | 1HE | 0.652439 | 0.945055 |
52 | HGG | 0.650602 | 0.966292 |
53 | 2KQ | 0.650602 | 0.945055 |
54 | COW | 0.650602 | 0.955556 |
55 | CO6 | 0.650307 | 0.944444 |
56 | HDC | 0.649123 | 0.923913 |
57 | COO | 0.648485 | 0.944444 |
58 | CAA | 0.648485 | 0.955056 |
59 | SCD | 0.646341 | 0.965909 |
60 | 2MC | 0.646341 | 0.904255 |
61 | FAM | 0.645963 | 0.923077 |
62 | 0T1 | 0.64557 | 0.94382 |
63 | COA | 0.64557 | 0.965909 |
64 | CO8 | 0.64497 | 0.923913 |
65 | 2NE | 0.64497 | 0.945055 |
66 | 30N | 0.64375 | 0.885417 |
67 | ETB | 0.643312 | 0.89011 |
68 | HXC | 0.642857 | 0.923913 |
69 | HAX | 0.641975 | 0.923077 |
70 | DCC | 0.641176 | 0.923913 |
71 | UCC | 0.641176 | 0.923913 |
72 | ST9 | 0.641176 | 0.923913 |
73 | 5F9 | 0.641176 | 0.923913 |
74 | MFK | 0.641176 | 0.923913 |
75 | MYA | 0.641176 | 0.923913 |
76 | NMX | 0.640244 | 0.875 |
77 | SCO | 0.639752 | 0.965909 |
78 | MRR | 0.635838 | 0.923913 |
79 | MRS | 0.635838 | 0.923913 |
80 | 1CZ | 0.635294 | 0.955556 |
81 | YXR | 0.634731 | 0.858586 |
82 | YXS | 0.634731 | 0.858586 |
83 | KFV | 0.630952 | 0.867347 |
84 | IRC | 0.630952 | 0.955056 |
85 | 1GZ | 0.630952 | 0.934066 |
86 | YE1 | 0.628743 | 0.955056 |
87 | CA3 | 0.627778 | 0.988636 |
88 | BCA | 0.627219 | 0.955556 |
89 | 1CV | 0.624277 | 0.966292 |
90 | YZS | 0.624242 | 0.858586 |
91 | KGP | 0.624242 | 0.858586 |
92 | 1HA | 0.623595 | 0.945055 |
93 | YNC | 0.622857 | 0.934066 |
94 | KGA | 0.621302 | 0.876289 |
95 | J5H | 0.613636 | 0.966292 |
96 | RMW | 0.610811 | 0.945055 |
97 | 8Z2 | 0.610169 | 0.913979 |
98 | SO5 | 0.609467 | 0.868687 |
99 | LCV | 0.609467 | 0.868687 |
100 | S0N | 0.606936 | 0.966292 |
101 | WCA | 0.605714 | 0.945055 |
102 | KGJ | 0.60355 | 0.865979 |
103 | 4KX | 0.602273 | 0.934783 |
104 | DAK | 0.595506 | 0.956044 |
105 | CCQ | 0.579545 | 0.924731 |
106 | UCA | 0.573684 | 0.945055 |
107 | F8G | 0.572973 | 0.925532 |
108 | ACE SER ASP ALY THR NH2 COA | 0.570707 | 0.944444 |
109 | N9V | 0.553073 | 0.913043 |
110 | 7L1 | 0.552941 | 0.934066 |
111 | CO7 | 0.545455 | 0.944444 |
112 | ASP ASP ASP ILE NH2 CMC | 0.541667 | 0.944444 |
113 | OXT | 0.536946 | 0.905263 |
114 | 4BN | 0.531707 | 0.905263 |
115 | 5TW | 0.531707 | 0.905263 |
116 | COD | 0.53012 | 0.954545 |
117 | JBT | 0.519048 | 0.90625 |
118 | BUA COA | 0.511111 | 0.912088 |
119 | MET VAL ASN ALA CMC | 0.507317 | 0.923077 |
120 | 6NA COA | 0.505435 | 0.892473 |
121 | EO3 COA | 0.505376 | 0.892473 |
122 | DCR COA | 0.505376 | 0.892473 |
123 | X90 COA | 0.505376 | 0.892473 |
124 | PLM COA | 0.505376 | 0.892473 |
125 | DAO COA | 0.505376 | 0.892473 |
126 | DKA COA | 0.505376 | 0.892473 |
127 | MYR COA | 0.505376 | 0.892473 |
128 | BSJ | 0.504854 | 0.977778 |
129 | HMG | 0.502703 | 0.933333 |
130 | COA FLC | 0.5 | 0.932584 |
131 | ACE MET LEU GLY PRO NH2 COA | 0.483871 | 0.923077 |
132 | 5AD NJS | 0.438424 | 0.924731 |
133 | PAP | 0.432258 | 0.784091 |
134 | RFC | 0.42 | 0.945055 |
135 | SFC | 0.42 | 0.945055 |
136 | 0WD | 0.403315 | 0.782609 |
No: | Ligand | Similarity coefficient |
---|
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues | |||
---|---|---|---|
No: | Leader PDB | Ligand | Sequence Similarity |
1 | 6TH0 | ACO | 5.55556 |