Receptor
PDB id Resolution Class Description Source Keywords
5UFS 2.12 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIC OREGULATOR FRAGMENT UNIDENTIFIED NUCLEAR RECEPTORS GLUCOCORTICOID RECEPTOR LIGAND BINDING DHORMONE RECEPTOR
Ref.: STRUCTURAL ANALYSIS OF THE GLUCOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIDE AND A FRAGMENT OF THE ATYPICAL COREGULATO HETERODIMER PARTNER. MOL. PHARMACOL. V. 92 12 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1TA B:301;
A:301;
Valid;
Valid;
none;
none;
Ki = 3.2 nM
434.498 C24 H31 F O6 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UFS 2.12 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF THE ANCESTRAL GLUCOCORTICOID RECE LIGAND BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIC OREGULATOR FRAGMENT UNIDENTIFIED NUCLEAR RECEPTORS GLUCOCORTICOID RECEPTOR LIGAND BINDING DHORMONE RECEPTOR
Ref.: STRUCTURAL ANALYSIS OF THE GLUCOCORTICOID RECEPTOR LIGAND-BINDING DOMAIN IN COMPLEX WITH TRIAMCINOLONE ACETONIDE AND A FRAGMENT OF THE ATYPICAL COREGULATO HETERODIMER PARTNER. MOL. PHARMACOL. V. 92 12 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 5UFS Ki = 3.2 nM 1TA C24 H31 F O6 C[C@]12C[C....
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: 1TA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1TA 1 1
2 DEX 0.6 0.836364
3 3T5 0.514286 0.703125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UFS; Ligand: 1TA; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 5ufs.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WBG 2AN 0.005525 0.42121 None
2 4XCP PLM 0.02442 0.40759 None
3 5CSD ACD 0.01168 0.40263 None
4 4R38 RBF 0.003596 0.40074 None
5 1UUO BRF 0.01992 0.40836 2.41935
6 1UUO FMN 0.01932 0.40758 2.41935
7 1UUO ORO 0.01932 0.40758 2.41935
8 5D59 78M 0.01869 0.40037 2.41935
9 3GYT DL4 0.001051 0.43179 2.86885
10 4ZVV NAD 0.02488 0.40584 3.22581
11 4ZVV GN0 0.02488 0.40584 3.22581
12 3WYJ H78 0.03474 0.40086 3.22581
13 2A1L PCW 0.005096 0.4256 3.62903
14 3Q8G PEE 0.01019 0.41962 4.03226
15 5MW4 5JU 0.008844 0.41304 4.43548
16 5AE2 FYC 0.03457 0.40488 4.43548
17 5AE2 FAD 0.03457 0.40488 4.43548
18 1TV5 N8E 0.01497 0.4248 4.83871
19 4I3G BGC 0.01577 0.41148 6.04839
20 4LY9 1YY 0.01552 0.40656 6.45161
21 4LY9 S6P 0.01562 0.40561 6.45161
22 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.03576 0.40085 7.07071
23 5L2J 70E 0.02414 0.40951 8.16327
24 5L2J 6UL 0.02882 0.40469 8.16327
25 3KDU NKS 0.00007483 0.51172 8.87097
26 3ET1 ET1 0.0001339 0.4472 8.87097
27 1K7L 544 0.001235 0.43233 8.87097
28 3FEI CTM 0.002825 0.41403 8.87097
29 2P54 735 0.005033 0.4068 8.87097
30 5HZ5 65X 0.003611 0.40287 8.95522
31 2P4Y C03 0.00007068 0.51499 9.67742
32 3G9E RO7 0.00007778 0.49434 9.67742
33 3ET3 ET1 0.00007749 0.46553 9.67742
34 2PRG BRL 0.0001812 0.43757 9.67742
35 4WPF 3SN 0.003362 0.4092 9.67742
36 3T03 3T0 0.0008546 0.4081 9.67742
37 1N83 CLR 0.002994 0.41464 10.0806
38 4DK7 0KS 0.00009311 0.48752 10.9312
39 1QV1 CZH 0.0076 0.40215 11.2821
40 1EWF PC1 0.003751 0.42852 11.2903
41 1DB1 VDX 0.0004614 0.45961 12.5
42 4B7P 9UN 0.01538 0.40591 14.3478
43 1HG4 LPP 0.0002681 0.4618 15.3226
44 3KMR EQN 0.00003866 0.47336 15.7258
45 2LBD REA 0.0001178 0.47307 15.7258
46 1XAP TTB 0.00006468 0.46963 15.7258
47 4DM8 REA 0.0001492 0.46483 15.7258
48 1FCZ 156 0.00008993 0.47594 16.5957
49 1XIU REA 0.007506 0.41521 18.2609
50 1YOK P6L 0.000002595 0.56141 21.7742
51 1ZDU P3A 0.0001502 0.47056 22.0408
52 5UNJ RJW 0.00009278 0.44533 22.0408
53 3BEJ MUF 0.0000398 0.48841 22.2689
54 3DCT 064 0.00009032 0.47786 22.5532
55 3RUU 37G 0.00006114 0.49058 23.1441
56 5ICK FEZ 0.001175 0.41811 23.1441
57 4QJR PIZ 0.00007079 0.48421 23.2653
58 4OIV XX9 0.00318 0.43062 23.4513
59 2DYR PGV 0.01395 0.40031 23.5294
60 1ZDT PEF 0.00004129 0.49592 23.6515
61 1M13 HYF 0.0006651 0.45137 23.7903
62 1NRL SRL 0.002357 0.40836 23.7903
63 1FBY REA 0.00001505 0.50804 28.4519
64 1FM9 9CR 0.0000004107 0.55771 28.5714
65 1FM9 570 0.0005238 0.45433 28.5714
66 1DKF BMS 0.000004553 0.52711 29.1845
67 1DKF OLA 0.000005732 0.48187 29.1845
68 4M8E 29V 0.00000064 0.56214 29.4372
69 4POJ 2VP 0.0000009045 0.55851 29.4372
70 3H0A 9RA 0.000002418 0.52194 29.8246
71 1PZL MYR 0.00003512 0.4692 29.9578
72 3FS1 MYR 0.00001776 0.47368 30.8696
73 2I0G I0G 0.00000002452 0.6714 33.0645
74 1YYE 196 0.000000004167 0.59328 33.0645
75 1U3R 338 0.000000002115 0.62504 34.0249
76 1G2N EPH 0.001002 0.43266 35.4839
77 2E2R 2OH 0.0002567 0.50691 36.0656
78 2QE4 JJ3 0.00000001857 0.67832 43.5484
79 5AAV GW5 0.00000005745 0.66013 43.5484
80 2BJ4 OHT 0.000000001018 0.65674 43.5484
81 2QZO KN1 0.000000003578 0.62581 43.5484
82 3UUD EST 0.0000000005377 0.62055 43.5484
83 2QA8 GEN 0.000000002005 0.60363 43.5484
84 3UUA 0CZ 0.000000004854 0.56013 43.5484
85 3UU7 2OH 0.000000004146 0.53534 43.5484
Pocket No.: 2; Query (leader) PDB : 5UFS; Ligand: 1TA; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 5ufs.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M0R 644 0.0176 0.40155 1.20968
2 3V66 D3A 0.01018 0.40936 3.22581
3 3COW 52H 0.02043 0.40034 3.62903
4 4B1V LAB 0.008061 0.42171 4.03226
5 2D5Z L35 0.04405 0.40185 8.51064
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