Receptor
PDB id Resolution Class Description Source Keywords
3GWS 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF T3-BOUND THYROID HORMONE RECEPTOR HOMO SAPIENS THYROID HORMONE RECEPTOR T3 HINGE ALTERNATIVE SPLICING DEAFNESS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGER HORMONE ACTIVATOR
Ref.: STRUCTURAL REARRANGEMENTS IN THE THYROID HORMONE RECEPTOR HINGE DOMAIN AND THEIR PUTATIVE ROLE IN THE RECEPTOR FUNCTION J.MOL.BIOL. V. 360 586 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T3 X:500;
Valid;
none;
submit data
650.973 C15 H12 I3 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N46 2.2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF HUMAN TR BETA LIGAND-BINDING DOMAIN COMPLEXED WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC HOMO SAPIENS TRANSCRIPTION
Ref.: DISCOVERY OF A NOVEL SERIES OF 6-AZAURACIL-BASED THYROID HORMONE RECEPTOR LIGANDS: POTENT, TRBETA SUBTYPE-SELECTIVE THYROMIMETICS BIOORG.MED.CHEM.LETT. V. 13 379 2003
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
2 2PIN - LEG C15 H20 O CCCCCCc1cc....
3 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
5 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
6 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
7 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
9 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 3JZB ic50 ~ 0.1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
2 4LNW - T3 C15 H12 I3 N O4 c1cc(c(cc1....
3 2H79 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
4 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
5 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
6 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
7 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
8 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
9 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
10 2PIN - LEG C15 H20 O CCCCCCc1cc....
11 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
12 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
13 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
14 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
15 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
16 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
17 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
50% Homology Family (131)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
3 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
4 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
5 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
6 2Q61 - SF1 C22 H16 Cl N O2 S c1ccc(cc1)....
7 3AN3 - M7S C37 H43 N O4 CCCOc1ccc(....
8 1ZEO ic50 = 0.21 uM C01 C25 H30 N O5 CCCc1cc2c(....
9 3R8I Kd = 4.5 uM XCX C26 H34 N2 O4 CCCCCCCN(C....
10 3ADW Kd = 72.8 uM MYI C11 H11 N O3 COc1ccc2c(....
11 4E4K - RRG C24 H24 O3 CC(C)c1ccc....
12 4XUH ic50 = 1.87 uM SFI C20 H17 F O2 S CC1=C(c2cc....
13 2POB - GW4 C36 H35 N3 O4 Cc1c(nc(o1....
14 2HWR - DRD C35 H35 N O5 CCCc1c2ccc....
15 4R2U - 3JX C33 H29 N3 O5 Cc1c(n(c2c....
16 2ZNO - S44 C32 H41 N O4 CCCOc1ccc(....
17 4XUM ic50 = 21.3 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
18 3R5N Kd = 1.67 uM MLO C18 H18 O2 C=CCc1ccc(....
19 2HWQ - DRY C33 H31 N O5 CCCc1c2ccc....
20 3VJH - J35 C22 H24 F3 N O4 CCC[C@@H](....
21 3U9Q Ki = 41.7 uM DKA C10 H20 O2 CCCCCCCCCC....
22 2Q6R - SF2 C23 H18 Cl N O3 S COc1cccc(c....
23 2P4Y Ki = 0.001 uM C03 C28 H22 Cl F3 N2 O6 Cc1c(c2ccc....
24 3D6D - LRG C21 H18 O3 c1ccc(cc1)....
25 2F4B ic50 = 50 nM EHA C33 H31 N O5 CCCc1c2ccc....
26 3BC5 ic50 = 0.005 uM ZAA C29 H26 N4 O4 Cc1c(nc(o1....
27 3VSO - EK1 C31 H31 N3 O4 CCCOc1ccc(....
28 4R06 Kd = 565 nM 3E7 C28 H24 N2 O3 S CC[C@@H](c....
29 1I7I - AZ2 C20 H24 O7 S CCO[C@@H](....
30 4R6S - 3K2 C33 H29 N3 O5 Cc1c(n(c2c....
31 3GBK - 2PQ C38 H41 N O5 CCCc1cc(cc....
32 3SZ1 - LU2 C15 H10 O6 c1cc(c(cc1....
33 2ZVT - PTG C20 H28 O3 CCCCCC=CC=....
34 2ATH ic50 = 0.152 uM 3EA C24 H23 F3 N2 O5 CCCc1c(ccc....
35 4XLD - BRL C18 H19 N3 O3 S CN(CCOc1cc....
36 2G0H ic50 = 22.7 nM SP3 C21 H12 F7 N3 O2 S2 c1cc(sc1)c....
37 2Q5P - 241 C28 H24 F3 N O6 Cc1c(c2cc(....
38 2GTK ic50 = 0.251 uM 208 C24 H23 Cl N2 O4 CCO[C@@H](....
39 4Y29 ic50 = 566 nM CTI C21 H18 N O4 C[n+]1cc2c....
40 2I4J - DRJ C27 H36 N2 O4 CCCCCCCN(C....
41 3R8A - HIG C26 H25 N7 CCc1nc2c(c....
42 4XTA ic50 = 3.7 uM DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
43 3TY0 ic50 = 83.1 nM 082 C26 H20 N4 O6 C[C@]1(C(=....
44 4YT1 - JJB C29 H28 N4 O5 S CCCOc1ccc(....
45 2ZK6 - C08 C22 H31 B F2 N2 O2 [B-]1(n2c(....
46 3ADS Kd = 9.73 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
47 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
48 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
49 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
50 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
51 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
52 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
53 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
54 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
55 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
56 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
57 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
58 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
59 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
60 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
61 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
62 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
63 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
64 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
65 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
66 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
67 2AWH - VCA C18 H34 O2 CCCCCCC=CC....
68 5U3Y - 7U7 C27 H29 N O5 c1ccc(c(c1....
69 5U3T - 7UY C27 H31 N O4 S CC(C)N(Cc1....
70 5U3X - 7U4 C28 H30 N2 O4 c1ccc(c(c1....
71 2BAW - VCA C18 H34 O2 CCCCCCC=CC....
72 5U3Z - 7UA C27 H29 N O5 c1ccc(c(c1....
73 5U3Q - 7UJ C29 H33 N O4 CC(C)N(Cc1....
74 5U45 - 7SY C29 H30 F N O4 c1ccc(c(c1....
75 3SP9 - IL2 C22 H32 O4 CC#CC[C@@H....
76 3GWX ic50 = 4 uM EPA C20 H30 O2 CCC=C/CC=C....
77 5U3V - 7TY C29 H33 N O5 c1ccc(c(c1....
78 2XYJ - WLM C21 H23 Cl N4 O4 S2 CC(C)c1nnc....
79 5U3S - 7V4 C27 H31 N O5 CC(C)N(Cc1....
80 5U3W - 7U1 C29 H31 N O4 c1ccc(cc1)....
81 5U40 - 7UD C31 H31 N O5 c1ccc(cc1)....
82 1GWX - 433 C28 H28 Cl3 F N2 O4 CC(C)(C(=O....
83 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
84 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
85 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
86 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
87 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
88 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
89 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
90 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
91 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
92 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
93 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
94 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
95 4BCR - WY1 C14 H14 Cl N3 O2 S Cc1cccc(c1....
96 1I7G ic50 = 1 uM AZ2 C20 H24 O7 S CCO[C@@H](....
97 3KDU ic50 = 347 nM NKS C28 H25 Cl N2 O6 Cc1ccc(cc1....
98 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
99 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
100 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
101 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
102 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
103 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
104 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
105 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
106 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
107 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
108 2PIN - LEG C15 H20 O CCCCCCc1cc....
109 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
110 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
111 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
112 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
113 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
114 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
115 3CS4 - COV C28 H44 O4 C[C@]12CCC....
116 1S19 - MC9 C27 H40 O3 C[C@H](C=C....
117 3M7R - VDX C27 H44 O3 C[C@H](CCC....
118 3A40 - 23R C29 H46 O4 C[C@H]1[C@....
119 3TKC - FMV C28 H40 O4 C[C@H](c1c....
120 4ITE - TEY C30 H48 N4 O3 C[C@H](CCC....
121 3P8X - ZYD C27 H44 O3 CC(C)(CCCC....
122 1M13 Kd = 27 nM HYF C35 H52 O4 CC(C)C(=O)....
123 4X1F Ki = 11.5 uM 3WF C20 H24 O2 C[C@]12CC[....
124 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
125 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
126 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
127 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
128 2LBD - REA C20 H28 O2 CC1=C(C(CC....
129 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
130 5GID Kd = 769.2 nM VDP C37 H53 N O4 C[C@H](C[C....
131 5GIC Kd = 330.9 nM DLC C35 H51 N O4 C[C@H]1/C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T3; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 T3 1 1
2 T44 0.644068 1
3 4HY 0.644068 0.736842
4 T33 0.606061 1
5 IYR 0.561404 0.891892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N46; Ligand: PFA; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 1n46.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YLD CMO 0.01442 0.42649 None
2 1QKQ MAN 0.04229 0.40255 None
3 2V57 PRL 0.02622 0.41156 1.57895
4 1OYF MHN 0.01318 0.42367 1.65289
5 2X1L MET 0.01128 0.428 1.93798
6 2FJK 13P 0.02202 0.40458 1.93798
7 3RDE OYP 0.005906 0.40389 1.93798
8 3KU0 ADE 0.01588 0.42799 1.99203
9 3K60 ADP 0.03712 0.40071 2.69058
10 1TV5 N8E 0.01697 0.41869 2.71318
11 3LXI CAM 0.02597 0.4101 2.71318
12 4MC3 28U 0.03035 0.40535 2.71318
13 1MRH FMC 0.03527 0.40189 2.71318
14 4ZWP M44 0.03596 0.40144 2.71318
15 3B99 U51 0.02245 0.40047 2.71318
16 4V3I ASP LEU THR ARG PRO 0.03575 0.40534 2.72374
17 4DOO DAO 0.0102 0.40623 3.41463
18 5AK8 ALA ARG 0.0152 0.41264 3.48837
19 3QDW A2G 0.02904 0.40246 3.4965
20 2Q4X HMH 0.01049 0.43178 3.61991
21 2F2G HMH 0.01132 0.42574 3.61991
22 3V1S 0LH 0.03033 0.40725 3.87597
23 2X2T GAL NGA 0.03713 0.41835 3.92157
24 2GKL PD2 0.02084 0.40205 3.96476
25 4RL0 3S0 0.01597 0.40771 4.13223
26 4P3H 25G 0.009279 0.40478 4.14508
27 2CB8 MYA 0.02109 0.41715 4.5977
28 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02435 0.42072 4.65116
29 2R00 OEG 0.02774 0.41099 4.65116
30 1NF8 BOG 0.002128 0.47337 5.31401
31 4URG C2E 0.004327 0.4548 5.38922
32 1U9L ASN ARG PRO ILE LEU SER LEU 0.02065 0.41663 5.71429
33 1JGS SAL 0.04648 0.40351 5.7971
34 2Q8H TF4 0.02885 0.41562 5.81395
35 2HFK E4H 0.02775 0.40741 5.81395
36 5EW0 3C7 0.01822 0.41705 5.98291
37 1YC4 43P 0.0004243 0.48421 6.20155
38 1I1Q TRP 0.01712 0.41413 6.25
39 3LN9 FLC 0.01621 0.43565 6.47482
40 5HVJ ANP 0.0262 0.41141 6.58915
41 3KP6 SAL 0.006447 0.43946 6.62252
42 4B7P 9UN 0.006377 0.41468 6.95652
43 1XVB 3BR 0.02414 0.40257 7.36434
44 5OCA 9QZ 0.02353 0.41722 7.75194
45 2RKN LP3 0.009092 0.41572 7.79221
46 2QES ADE 0.01691 0.42855 10.4651
47 3GYT DL4 0.001133 0.43038 11.4754
48 3BQD DAY 0.00003707 0.4636 12.9412
49 1XT8 CYS 0.02589 0.41046 13.1783
50 2XCM ADP 0.007467 0.41979 14.1304
51 2YJP CYS 0.02757 0.40861 14.3411
52 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.012 0.43329 15.0628
53 3AQT RCO 0.02204 0.41667 16.3265
54 2IOR ADP 0.03515 0.40196 21.2766
55 2QA8 GEN 0.000627 0.47079 21.7054
56 2QZO KN1 0.001039 0.44704 21.7054
57 2BJ4 OHT 0.001694 0.43377 22.2222
58 3UUA 0CZ 0.0004139 0.49045 22.3108
59 3UU7 2OH 0.002291 0.46425 22.3108
60 3UUD EST 0.0004839 0.40357 22.3108
61 5AAV GW5 0.01302 0.40776 22.619
62 2QE4 JJ3 0.001838 0.44223 22.9839
63 1YYE 196 0.0002988 0.48603 23.6434
64 2I0G I0G 0.00391 0.42726 23.7354
65 3RV5 DXC 0.007189 0.4668 24.7191
66 1U3R 338 0.0005283 0.41074 25.3112
67 1YOK P6L 0.002609 0.42169 25.3906
68 1PZL MYR 0.01032 0.40601 32.0675
69 3ET1 ET1 0.004809 0.42108 33.3333
70 5HCV 60R 0.001471 0.43643 33.463
71 4POJ 2VP 0.001122 0.43055 33.7662
72 4M8E 29V 0.002528 0.40027 33.7662
73 1XIU REA 0.004865 0.42086 33.913
74 2A3I C0R 0.0002034 0.46933 33.9921
75 1NRL SRL 0.009464 0.40123 35.6589
76 3DBX PLM 0.01179 0.41415 36.3636
77 1N4H REA 0.003605 0.41286 36.8217
78 3G9E RO7 0.001553 0.42846 37.2093
79 2E2R 2OH 0.0005707 0.44757 37.7049
80 4WPF 3SN 0.006625 0.4018 38.3721
81 1N83 CLR 0.000785 0.43342 38.7597
82 1NQ7 ARL 0.003556 0.41976 38.9344
83 3BEJ MUF 0.0002911 0.43693 39.4958
84 3DCT 064 0.00006972 0.47573 40
85 3RUU 37G 0.00008194 0.4574 41.048
86 5ICK FEZ 0.001492 0.44007 41.048
87 4DK7 0KS 0.0003085 0.47044 43.7247
88 4DM8 REA 0.000002046 0.54851 45.3488
89 3IPQ 965 0.000007624 0.4842 45.3488
90 1DB1 VDX 0.000006878 0.52286 48.062
91 1FCZ 156 0.00006606 0.48098 48.5106
Pocket No.: 2; Query (leader) PDB : 1N46; Ligand: PFA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1n46.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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