Receptor
PDB id Resolution Class Description Source Keywords
4P6W 1.95 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF MOMETASONE FUROATE-BOUND GLUCOCORTICOID LIGAND BINDING DOMAIN HOMO SAPIENS MOMETASONE FUROATE GLUCOCORTICOID RECEPTOR POTENCY HORMONRECEPTOR COMPLEX HORMONE RECEPTOR-HORMONE ACTIVATOR COMPLE
Ref.: STRUCTURES AND MECHANISM FOR THE DESIGN OF HIGHLY P GLUCOCORTICOIDS. CELL RES. V. 24 713 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MOF A:801;
Valid;
none;
Ki = 0.7 nM
521.429 C27 H30 Cl2 O6 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P6W 1.95 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF MOMETASONE FUROATE-BOUND GLUCOCORTICOID LIGAND BINDING DOMAIN HOMO SAPIENS MOMETASONE FUROATE GLUCOCORTICOID RECEPTOR POTENCY HORMONRECEPTOR COMPLEX HORMONE RECEPTOR-HORMONE ACTIVATOR COMPLE
Ref.: STRUCTURES AND MECHANISM FOR THE DESIGN OF HIGHLY P GLUCOCORTICOIDS. CELL RES. V. 24 713 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
2 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
3 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
4 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
5 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
6 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
7 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
8 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
9 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
10 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
11 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
12 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
13 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50% Homology Family (54)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5JJM - DHT C19 H30 O2 C[C@]12CCC....
2 1T7M - DHT C19 H30 O2 C[C@]12CCC....
3 1T65 - DHT C19 H30 O2 C[C@]12CCC....
4 1T5Z - DHT C19 H30 O2 C[C@]12CCC....
5 2Q7K - TES C19 H28 O2 C[C@]12CC[....
6 4OKT - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
7 3V4A - PK1 C17 H14 Cl2 N2 O2 S C[C@]1(C(=....
8 1T7F - DHT C19 H30 O2 C[C@]12CCC....
9 1T74 - DHT C19 H30 O2 C[C@]12CCC....
10 3V49 ic50 = 9.6 nM PK0 C19 H14 F3 N3 O3 C[C@]1(C(=....
11 4OH5 - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
12 4OKW - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
13 2Q7L - TES C19 H28 O2 C[C@]12CC[....
14 4OK1 - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
15 4OEZ - DHT C19 H30 O2 C[C@]12CCC....
16 3L3X - DHT C19 H30 O2 C[C@]12CCC....
17 1T73 - DHT C19 H30 O2 C[C@]12CCC....
18 2Q7I - TES C19 H28 O2 C[C@]12CC[....
19 4OEY - DHT C19 H30 O2 C[C@]12CCC....
20 1T7R - DHT C19 H30 O2 C[C@]12CCC....
21 2Q7J - TES C19 H28 O2 C[C@]12CC[....
22 2AO6 - R18 C19 H24 O2 C[C@@]1(CC....
23 4OFR - DHT C19 H30 O2 C[C@]12CCC....
24 3L3Z - DHT C19 H30 O2 C[C@]12CCC....
25 4OFU - DHT C19 H30 O2 C[C@]12CCC....
26 1T63 - DHT C19 H30 O2 C[C@]12CCC....
27 1XOW - R18 C19 H24 O2 C[C@@]1(CC....
28 1T76 - DHT C19 H30 O2 C[C@]12CCC....
29 4OKX - 198 C18 H14 F4 N2 O4 S C[C@](CS(=....
30 4OHA - HFT C11 H11 F3 N2 O4 CC(C)(C(=O....
31 1T79 - DHT C19 H30 O2 C[C@]12CCC....
32 4E2J - MOF C27 H30 Cl2 O6 C[C@@H]1C[....
33 4P6W Ki = 0.7 nM MOF C27 H30 Cl2 O6 C[C@@H]1C[....
34 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
35 4UDB Ki = 0.18 nM CV7 C28 H38 O6 C[C@]12C[C....
36 4UDA Ki = 6.3 nM DEX C22 H29 F O5 C[C@@H]1C[....
37 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
38 3K22 - JZS C22 H21 F6 N5 O3 Cc1cc(c2cn....
39 3MNO - DEX C22 H29 F O5 C[C@@H]1C[....
40 3E7C - 866 C23 H21 Cl2 F4 N5 O3 CCN(C[C@@]....
41 4P6X Ki = 91 nM HCY C21 H30 O5 C[C@]12CCC....
42 3MNP - DEX C22 H29 F O5 C[C@@H]1C[....
43 3MNE - DEX C22 H29 F O5 C[C@@H]1C[....
44 2A3I - C0R C21 H30 O4 C[C@]12CCC....
45 4UDC - DEX C22 H29 F O5 C[C@@H]1C[....
46 5G5W ic50 = 0.0027 uM R8C C24 H19 F4 N3 O2 C[C@@H]([C....
47 4CSJ ic50 = 4.9 nM NN7 C25 H27 F N4 O2 S Cc1cc(c(c(....
48 4UDD - CV7 C28 H38 O6 C[C@]12C[C....
49 5G3J ic50 = 63 nM E7T C22 H19 F5 N2 O3 CC[C@@H]1C....
50 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
51 2OVH ic50 = 1 nM AS0 C28 H35 N O4 C[C@]12C[C....
52 4OAR ic50 = 0.038 nM 2S0 C30 H37 N O4 CC(=O)[C@]....
53 4LSJ ic50 = 4.38 nM LSJ C25 H25 N O4 S CC/C(=C/1c....
54 3BQD - DAY C30 H36 N2 O4 C[C@@H]1C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MOF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MOF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P6W; Ligand: MOF; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 4p6w.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BVM VCA 0.002492 0.41455 None
2 2XXP DSL 0.03296 0.40423 3.1746
3 1GNI OLA 0.04582 0.42812 3.57143
4 1TV5 N8E 0.01492 0.42512 4.7619
5 3GYT DL4 0.004133 0.4072 4.91803
6 3L9R L9R 0.009853 0.40361 5.95238
7 4AZP A9M 0.003922 0.40814 6.52174
8 1RL4 BL5 0.009203 0.41072 6.91489
9 4WPF 3SN 0.001678 0.42511 7.53968
10 1J78 OLA 0.009407 0.41069 7.53968
11 5L2J 70E 0.02462 0.40911 8
12 5L2J 6UL 0.02908 0.40451 8
13 2P4Y C03 0.0001436 0.50107 8.33333
14 3G9E RO7 0.000228 0.47421 8.33333
15 3ET3 ET1 0.0003251 0.4412 8.33333
16 2PRG BRL 0.0004132 0.42491 8.33333
17 1DB1 VDX 0.0001668 0.47858 8.73016
18 5HZ5 65X 0.003838 0.40853 8.95522
19 3KDU NKS 0.0003614 0.48097 10.3175
20 3ET1 ET1 0.000937 0.41665 10.3175
21 1K7L 544 0.004388 0.40929 10.3175
22 2P54 735 0.006392 0.40245 10.3175
23 1EWF PC1 0.004067 0.42697 11.1111
24 1N83 CLR 0.002707 0.41647 12.6984
25 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.0243 0.40878 14.1414
26 1HG4 LPP 0.0005414 0.44898 14.2857
27 2LBD REA 0.00005091 0.48821 15.0794
28 1XAP TTB 0.00008465 0.46471 15.0794
29 4DM8 REA 0.0002418 0.4562 15.0794
30 2Z9I GLY ALA THR VAL 0.01666 0.4215 15.7407
31 1FCZ 156 0.00003752 0.49163 16.1702
32 3EE4 MYR 0.002112 0.41271 16.2698
33 5HZ9 5M8 0.001094 0.41768 19.2593
34 4QJR PIZ 0.0001424 0.47153 21.6327
35 3BEJ MUF 0.0000303 0.49328 22.2689
36 1YMT DR9 0.0003076 0.46098 22.3577
37 3KMR EQN 0.00007051 0.46225 22.619
38 4OIV XX9 0.006162 0.41798 23.4513
39 1YUC EPH 0.0003457 0.45364 23.8095
40 3IPQ 965 0.000006881 0.53443 24.2063
41 1YP0 PEF 0.0003503 0.44959 24.2678
42 5UNJ RJW 0.0007706 0.41241 24.4898
43 1M13 HYF 0.00004543 0.50121 25
44 1NRL SRL 0.0003532 0.44094 25
45 1FBY REA 0.00004444 0.4886 26.3598
46 1FM9 9CR 0.000001351 0.53564 26.4706
47 1FM9 570 0.003392 0.41976 26.4706
48 1DKF BMS 0.00001055 0.5121 27.0386
49 1DKF OLA 0.00002644 0.45702 27.0386
50 4POJ 2VP 0.0000005675 0.56688 27.2727
51 4M8E 29V 0.000001577 0.54604 27.2727
52 3H0A 9RA 0.000006984 0.50219 27.6316
53 1PZL MYR 0.0002532 0.43538 27.8481
54 3FS1 MYR 0.000355 0.42685 28.6957
55 1XIU REA 0.000006031 0.49785 29.1304
56 1G2N EPH 0.001138 0.43037 33.7302
57 2BJ4 OHT 0.00000003546 0.5966 40.873
58 2QZO KN1 0.0000001157 0.56817 40.873
59 2QA8 GEN 0.0000000994 0.54537 40.873
60 3UU7 2OH 0.0000001172 0.68032 41.0359
61 3UUD EST 0.00000003093 0.56155 41.0359
62 3UUA 0CZ 0.00000001861 0.54283 41.0359
63 5AAV GW5 0.0000002138 0.63407 41.2698
64 1YYE 196 0.0000002994 0.53057 41.2698
65 2QE4 JJ3 0.0000003725 0.61929 41.9355
66 1U3R 338 0.00000009872 0.56325 43.1535
67 2I0G I0G 0.000000338 0.61989 43.254
68 2E2R 2OH 0.000000002752 0.68844 50
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