Receptor
PDB id Resolution Class Description Source Keywords
3GN8 2.5 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF ANCGR2 IN COMPLEX WITH DEXAMETHASONE HOMO SAPIENS NUCLEAR RECEPTOR GR2 EVOLUTION GLUCOCORTICOID RECEPTOR DEXAMETHASONE CORTISOL ACTIVATOR NUCLEUS PHOSPHOPROTEIN POLYMORPHISM TRANSCRIPTION TRANSCRIPTION REGULATION HORMONE/HORMONE ACTIVATOR COMPLEX
Ref.: AN EPISTATIC RATCHET CONSTRAINS THE DIRECTION OF GLUCOCORTICOID RECEPTOR EVOLUTION NATURE V. 461 515 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DEX A:247;
B:247;
Valid;
Valid;
none;
none;
submit data
392.461 C22 H29 F O5 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GN8 2.5 Å NON-ENZYME: SIGNAL_HORMONE X-RAY CRYSTAL STRUCTURE OF ANCGR2 IN COMPLEX WITH DEXAMETHASONE HOMO SAPIENS NUCLEAR RECEPTOR GR2 EVOLUTION GLUCOCORTICOID RECEPTOR DEXAMETHASONE CORTISOL ACTIVATOR NUCLEUS PHOSPHOPROTEIN POLYMORPHISM TRANSCRIPTION TRANSCRIPTION REGULATION HORMONE/HORMONE ACTIVATOR COMPLEX
Ref.: AN EPISTATIC RATCHET CONSTRAINS THE DIRECTION OF GLUCOCORTICOID RECEPTOR EVOLUTION NATURE V. 461 515 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 3GN8 - DEX C22 H29 F O5 C[C@@H]1C[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1M2Z - DEX C22 H29 F O5 C[C@@H]1C[....
2 3GN8 - DEX C22 H29 F O5 C[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: DEX; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DEX 1 1
2 3T5 0.776471 0.793103
3 1TA 0.6 0.836364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GN8; Ligand: DEX; Similar sites found: 121
This union binding pocket(no: 1) in the query (biounit: 3gn8.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Z9I GLY ALA THR VAL 0.01643 0.41764 None
2 3WBG 2AN 0.008998 0.40785 None
3 2QZT PLM 0.01014 0.40271 None
4 1UVC STE 0.01033 0.40236 None
5 1NF8 BOG 0.001138 0.48095 0.966184
6 5HWK BEZ 0.005641 0.43504 1.25
7 3KP6 SAL 0.01249 0.42752 1.98676
8 3ZPG 5GP 0.00645 0.4338 2.00803
9 3KC1 2T6 0.001877 0.41868 2.00803
10 3F8D FAD 0.04265 0.40478 2.00803
11 1UUO ORO 0.01791 0.41455 2.40964
12 1QY8 RDI 0.006611 0.41021 2.40964
13 5FUS DAO 0.005392 0.42232 2.81124
14 2OHV NHL 0.01387 0.41096 2.81124
15 1YKD CMP 0.002343 0.4094 2.81124
16 5B25 4QJ 0.01002 0.40203 2.81124
17 3GYT DL4 0.001335 0.43486 2.86885
18 3RET SAL 0.004883 0.42015 2.9703
19 5DCH 1YO 0.02984 0.40035 3.125
20 2WJG GDP 0.01616 0.40353 3.19149
21 3EE4 MYR 0.0009246 0.43797 3.21285
22 3V66 D3A 0.00912 0.41743 3.21285
23 5CKS GAL 0.01287 0.41544 3.21285
24 3WYJ H78 0.03592 0.40511 3.21285
25 2UXI G50 0.006979 0.40207 3.33333
26 2A1L PCW 0.003221 0.44119 3.61446
27 3WCA FPS 0.007413 0.41006 3.61446
28 2VWA PTY 0.02709 0.40742 3.9604
29 3Q8G PEE 0.006779 0.43388 4.01606
30 3LXI CAM 0.0113 0.42174 4.01606
31 4BFW ZVW 0.01813 0.40274 4.01606
32 1RL4 BL5 0.006914 0.41179 4.25532
33 5MOB A8S 0.01314 0.40792 4.31034
34 5CHR 4NC 0.01233 0.42196 4.37956
35 3TDC 0EU 0.003964 0.4758 4.41767
36 1J78 OLA 0.002432 0.43926 4.41767
37 5J32 IPM 0.01785 0.41166 4.41767
38 5MW4 5JU 0.02242 0.40035 4.41767
39 3E85 BSU 0.01174 0.4114 4.43038
40 4RQL SNE 0.002627 0.44698 4.81928
41 1TV5 N8E 0.008214 0.438 4.81928
42 2BYC FMN 0.01189 0.40602 5.10949
43 3VV5 SLZ 0.01566 0.4042 5.62249
44 3TL1 JRO 0.01981 0.40746 5.66038
45 3A8H TAY 0.025 0.40546 6.28019
46 3R1V AZB 0.005201 0.41103 6.29921
47 3E8T UQ8 0.03056 0.40344 6.36364
48 4DS8 A8S 0.007308 0.41204 6.82731
49 3G08 FEE 0.02749 0.40495 7.07071
50 2QQD AG2 0.01962 0.40769 7.14286
51 3KYQ DPV 0.00429 0.44155 7.53769
52 5V4R MGT 0.01351 0.41842 8.64198
53 3KDU NKS 0.0001304 0.50993 8.83534
54 3ET1 ET1 0.0005529 0.4356 8.83534
55 1K7L 544 0.002888 0.42369 8.83534
56 3G9E RO7 0.00006604 0.50696 9.63855
57 3ET3 ET1 0.00008528 0.47973 9.63855
58 2PRG BRL 0.00007051 0.46966 9.63855
59 4HEE 14R 0.00308 0.41384 9.63855
60 3T03 3T0 0.001728 0.4086 9.63855
61 1N83 CLR 0.003066 0.42097 10.0402
62 5OCA 9QZ 0.00266 0.47175 10.084
63 1N4H REA 0.00536 0.40719 10.4418
64 5N18 8HZ 0.01798 0.40964 11.0092
65 1EWF PC1 0.005262 0.42839 11.245
66 1QV1 CZH 0.005026 0.41614 11.2821
67 5UGW GSH 0.002012 0.43098 11.4286
68 3B9Z CO2 0.01379 0.4308 12.0482
69 1DB1 VDX 0.000185 0.48545 12.4498
70 2CB8 MYA 0.0294 0.40271 13.7931
71 2Q2Y ADP 0.01164 0.41157 14.2857
72 2Q2Y MKR 0.01106 0.41157 14.2857
73 4B7P 9UN 0.01273 0.41532 14.3478
74 1HG4 LPP 0.0005124 0.45805 15.261
75 2LBD REA 0.00004937 0.49854 15.6627
76 4DM8 REA 0.0001022 0.48082 15.6627
77 3KMR EQN 0.0001101 0.47995 15.6627
78 1XAP TTB 0.0001128 0.4746 15.6627
79 1FCZ 156 0.00005452 0.49463 16.5957
80 1XIU REA 0.000003775 0.5227 18.2609
81 1YUC EPH 0.00009845 0.48558 21.6867
82 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01215 0.40957 21.9048
83 5UNJ RJW 0.0001096 0.4906 22.0408
84 3BEJ MUF 0.000004677 0.53813 22.2689
85 4QJR PIZ 0.00002212 0.51567 23.2653
86 1YMT DR9 0.00005903 0.50087 23.5772
87 1M13 HYF 0.00108 0.44989 23.6948
88 1NRL SRL 0.003128 0.41356 23.6948
89 1YP0 PEF 0.0001761 0.47071 23.8494
90 3IPQ 965 0.000009259 0.45581 25.7028
91 1FBY REA 0.00001571 0.48814 28.4519
92 1FM9 9CR 0.000001059 0.56032 28.5714
93 3CV2 COA 0.002034 0.47317 28.5714
94 1FM9 570 0.0008185 0.45379 28.5714
95 4XNV BUR 0.0301 0.40277 28.5714
96 4RJD TFP 0.02355 0.4036 28.7879
97 1DKF BMS 0.000008659 0.52668 29.1845
98 1DKF OLA 0.000003902 0.50539 29.1845
99 4POJ 2VP 0.0000002492 0.59529 29.4372
100 4M8E 29V 0.000001272 0.53679 29.4372
101 3H0A 9RA 0.000006278 0.52158 29.8246
102 1PZL MYR 0.0000507 0.49996 29.9578
103 3FS1 MYR 0.0001359 0.45516 30.8696
104 2I0G I0G 0.00000002587 0.68564 32.9317
105 1YYE 196 0.000000004119 0.62017 32.9317
106 1JGS SAL 0.02138 0.40405 33.3333
107 2OCI TYC 0.02698 0.40244 33.3333
108 1U3R 338 0.00000002224 0.64814 34.0249
109 1G2N EPH 0.001445 0.43339 35.3414
110 2E2R 2OH 0.0000000004227 0.74195 36.0656
111 3E3U NVC 0.004904 0.42006 42.8571
112 1GEG GLC 0.01516 0.41901 42.8571
113 1O9U ADZ 0.03434 0.40016 42.8571
114 3UU7 2OH 0.00000001252 0.724 43.3735
115 3UUA 0CZ 0.00000001458 0.69651 43.3735
116 2BJ4 OHT 0.000000006524 0.65378 43.3735
117 3UUD EST 0.0000000008476 0.64029 43.3735
118 2QZO KN1 0.00000001494 0.62889 43.3735
119 2QA8 GEN 0.00000000238 0.62849 43.3735
120 5AAV GW5 0.00000005476 0.40641 43.3735
121 2QE4 JJ3 0.00000004048 0.67794 43.5484
Pocket No.: 2; Query (leader) PDB : 3GN8; Ligand: DEX; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 3gn8.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UUO BRF 0.01917 0.41454 2.40964
2 1NAA ABL 0.03566 0.40021 2.81124
3 5MES 7LT 0.01279 0.40451 3.91304
4 4QEK GLC 0.02077 0.40451 4.41767
5 1BGQ RDC 0.009302 0.40299 4.44444
6 4K90 MLA 0.004569 0.43093 5.22088
7 5JOX EDG 0.0191 0.404 5.22088
8 1TUV VK3 0.01902 0.41915 5.26316
9 3D9F FAD 0.02755 0.40419 6.0241
10 3KXC PLM 0.00931 0.40005 6.32911
11 2ZCQ B65 0.02266 0.4019 6.82731
12 3LOO B4P 0.01278 0.40662 7.12329
13 1ZOY UQ1 0.01692 0.41078 8.43373
14 5BVT PAM 0.002889 0.41502 11.194
15 3H0A D30 0.01041 0.40085 29.8246
Feedback