Receptor
PDB id Resolution Class Description Source Keywords
4E2J 2.5 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH MOMETASONE FUROATE ANC OACTIVATOR FRAGMENT SYNTHETIC CONSTRUCT NUCLEAR RECEPTOR LIGAND BINDING DOMAIN GLUCOCORTICOID RECEPSTEROID BINDING PROTEIN HORMONE-HORMONE ACTIVATOR COMPLEX
Ref.: DECIPHERING MODERN GLUCOCORTICOID CROSS-PHARMACOLOG ANCESTRAL CORTICOSTEROID RECEPTORS. J.BIOL.CHEM. V. 287 16267 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT B:302;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:301;
B:303;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MOF A:302;
B:301;
Valid;
Valid;
none;
none;
submit data
521.429 C27 H30 Cl2 O6 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4E2J 2.5 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH MOMETASONE FUROATE ANC OACTIVATOR FRAGMENT SYNTHETIC CONSTRUCT NUCLEAR RECEPTOR LIGAND BINDING DOMAIN GLUCOCORTICOID RECEPSTEROID BINDING PROTEIN HORMONE-HORMONE ACTIVATOR COMPLEX
Ref.: DECIPHERING MODERN GLUCOCORTICOID CROSS-PHARMACOLOG ANCESTRAL CORTICOSTEROID RECEPTORS. J.BIOL.CHEM. V. 287 16267 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4E2J - 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 : 4E2J; Ligand: MOF; Similar sites found: 84
This union binding pocket(no: 1) in the query (biounit: 4e2j.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CSD ACD 0.005283 0.42092 None
2 5HZ9 5M8 0.001186 0.41601 None
3 4R38 RBF 0.003432 0.40091 None
4 3WBG 2AN 0.001914 0.40042 None
5 3KC1 2T6 0.000829 0.41807 2
6 1UUO ORO 0.008506 0.42396 2.4
7 1UUO FMN 0.008506 0.42396 2.4
8 5D59 78M 0.01878 0.40028 2.4
9 3GYT DL4 0.001216 0.42918 2.86885
10 3EE4 MYR 0.00193 0.41436 3.2
11 3V66 D3A 0.009973 0.40976 3.2
12 2A1L PCW 0.004124 0.4297 3.6
13 3COW 52H 0.01038 0.41359 3.6
14 5LIA 6XN 0.02384 0.40977 4.4
15 5AE2 FYC 0.03704 0.40344 4.4
16 5AE2 FAD 0.03704 0.40344 4.4
17 3D9F FAD 0.0234 0.40232 6
18 3D9F N6C 0.0234 0.40232 6
19 4AZP A9M 0.003497 0.4102 6.52174
20 2ZCQ B65 0.007379 0.41843 6.8
21 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.02215 0.41068 7.07071
22 3GZ9 D32 0.0002115 0.48231 8
23 5L2J 70E 0.02676 0.40739 8.16327
24 4WUJ FMN 0.00256 0.40298 8.16327
25 5L2J 6UL 0.03365 0.40152 8.16327
26 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.009547 0.4042 8.24742
27 4HIA FMN 0.008125 0.40839 8.52273
28 3E3U NVC 0.008727 0.41191 8.62944
29 3KDU NKS 0.00008132 0.5101 8.8
30 3ET1 ET1 0.0001247 0.44786 8.8
31 1K7L 544 0.001742 0.42608 8.8
32 2P54 735 0.00204 0.42321 8.8
33 5HZ5 65X 0.001598 0.42427 8.95522
34 2P4Y C03 0.00006126 0.5178 9.6
35 3G9E RO7 0.00006345 0.49815 9.6
36 3ET3 ET1 0.00004013 0.47626 9.6
37 2PRG BRL 0.00007082 0.45363 9.6
38 4WPF 3SN 0.001525 0.42332 9.6
39 3T03 3T0 0.0009616 0.4052 9.6
40 4HEE 14R 0.002945 0.40348 9.6
41 1N83 CLR 0.0007724 0.43912 10
42 1N4H REA 0.003409 0.40894 10.4
43 1NQ7 ARL 0.002319 0.40889 10.6557
44 1EWF PC1 0.002415 0.43695 11.2
45 1DB1 VDX 0.0001625 0.47906 12.4
46 3IPQ 965 0.000003371 0.54763 13.6
47 1HG4 LPP 0.0002728 0.46149 15.2
48 2LBD REA 0.00002877 0.49851 15.6
49 1XAP TTB 0.00003712 0.47925 15.6
50 3KMR EQN 0.00003106 0.47621 15.6
51 4DM8 REA 0.00008373 0.47514 15.6
52 1FCZ 156 0.00002338 0.50013 16.5957
53 1XIU REA 0.000001732 0.5183 18.2609
54 1YUC EPH 0.00006012 0.48521 21.6
55 5UNJ RJW 0.0002127 0.43346 22.0408
56 3BEJ MUF 0.000004774 0.52627 22.2689
57 4OIV XX9 0.002678 0.4339 23.4513
58 1YMT DR9 0.00008383 0.4848 23.5772
59 1M13 HYF 0.0002041 0.47331 23.6
60 1NRL SRL 0.0004942 0.43527 23.6
61 1YP0 PEF 0.0001021 0.4716 23.8494
62 1FBY REA 0.00001554 0.50746 28.4519
63 1FM9 9CR 0.0000004284 0.55571 28.5714
64 1FM9 570 0.0006657 0.4499 28.5714
65 1DKF BMS 0.000004227 0.52844 29.1845
66 1DKF OLA 0.00000529 0.48177 29.1845
67 4POJ 2VP 0.0000001343 0.59275 29.4372
68 4M8E 29V 0.00000056 0.56452 29.4372
69 4QJR PIZ 0.00005012 0.49047 29.7959
70 3H0A 9RA 0.00000272 0.51844 29.8246
71 1PZL MYR 0.0001703 0.44343 29.9578
72 3FS1 MYR 0.0001048 0.44573 30.8696
73 2I0G I0G 0.00000003344 0.66531 32.8
74 1YYE 196 0.00000001557 0.57248 32.8
75 1U3R 338 0.000000007006 0.60561 34.0249
76 1G2N EPH 0.0006084 0.44162 35.2
77 5AAV GW5 0.00000006268 0.6584 43.2
78 2BJ4 OHT 0.000000001852 0.64606 43.2
79 3UUD EST 0.0000000009298 0.61085 43.2
80 2QZO KN1 0.000000008815 0.61045 43.2
81 2QA8 GEN 0.000000006363 0.58533 43.2
82 3UUA 0CZ 0.000000001285 0.58024 43.2
83 3UU7 2OH 0.000000009357 0.52408 43.2
84 2QE4 JJ3 0.00000003389 0.66647 43.5484
85 2E2R 2OH 0.0000000005323 0.71931 50
Pocket No.: 2; Query (leader) PDB : 4E2J; Ligand: MOF; Similar sites found: 28
This union binding pocket(no: 2) in the query (biounit: 4e2j.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UWA 8ND 0.009335 0.4026 0.985222
2 1UUO BRF 0.007461 0.43103 2.4
3 3WE0 FAD 0.01816 0.40447 2.4
4 3F3E LEU 0.01698 0.40025 2.4
5 4OMJ 2TX 0.004999 0.41701 2.8
6 3WYJ H78 0.02652 0.40892 2.8
7 5DEY 59T 0.02733 0.401 2.8
8 4TWP AXI 0.02292 0.41196 3.2
9 2Q2Y MKR 0.01397 0.40406 3.2
10 2Q2Y ADP 0.0147 0.40406 3.2
11 3WCA FPS 0.01011 0.4011 3.6
12 1T27 PCW 0.01422 0.40755 4.4
13 3LLI FAD 0.008597 0.40142 4.4
14 1BGQ RDC 0.009043 0.40048 4.44444
15 3R1V AZB 0.005123 0.40805 6.29921
16 3E8T UQ8 0.023 0.40667 6.36364
17 3L9R L9R 0.01213 0.40251 6.8
18 2QM9 TDZ 0.002315 0.41744 8.3871
19 1ZOY UQ1 0.01629 0.41416 8.4
20 3B1M KRC 0.005729 0.40101 9.6
21 5BVT PAM 0.0003888 0.44517 11.194
22 1HN4 MJI 0.03534 0.40352 11.4504
23 4BVM VCA 0.001303 0.42974 13.5338
24 4BVM PLM 0.00122 0.42905 13.5338
25 4B7P 9UN 0.01158 0.41428 14.3478
26 3D78 NBB 0.01128 0.40503 18.4874
27 3RV5 DXC 0.00268 0.439 19.1011
28 3H0A D30 0.005083 0.41123 29.8246
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