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Receptor
PDB id Resolution Class Description Source Keywords
1xzx 2.5 Å NON-ENZYME: SIGNAL_HORMONE THYROXINE-THYROID HORMONE RECEPTOR INTERACTIONS HOMO SAPIENS HORMONE/GROWTH FACTOR RECEPTOR HORMONE-GROWTH FACTOR RECEPTCOMPLEX
Ref.: THYROXINE-THYROID HORMONE RECEPTOR INTERACTIONS. J.BIOL.CHEM. V. 279 55801 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC X:501;
X:502;
X:503;
X:504;
X:505;
X:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
136.989 C2 H6 As O2 C[As]...
T3 X:500;
Valid;
none;
Kd = 0.06 nM
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 COM WITH A POTENT SUBTYPE-SELECTIVE THYROMIMETIC HOMO SAPIENS TRANSCRIPTION
Ref.: DISCOVERY OF A NOVEL SERIES OF 6-AZAURACIL-BASED TH HORMONE RECEPTOR LIGANDS: POTENT, TRBETA SUBTYPE-SE 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 286 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 209 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 (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 3HZF - B72 C20 H24 O4 Cc1cc(cc(c....
5 1NAV - IH5 C17 H16 Cl2 O4 CC(C)c1cc(....
6 4LNX - T44 C15 H11 I4 N O4 c1c(cc(c(c....
7 2H77 - T3 C15 H12 I3 N O4 c1cc(c(cc1....
8 3ET0 - GLC C6 H12 O6 C([C@@H]1[....
9 5Y2T - 8LX C24 H24 N4 O5 S CN(CCOc1cc....
10 4E4Q - RRH C24 H24 O3 CC(C)c1ccc....
11 1KNU - YPA C25 H25 N O4 CCO[C@@H](....
12 2Q8S ic50 = 0.185 uM L92 C26 H26 N2 O3 Cc1c(nc(o1....
13 2YFE Ki = 0.236 uM YFE C21 H24 O4 CC(=CCc1c(....
14 4EM9 - KNA C9 H18 O2 CCCCCCCCC(....
15 2Q6S - PLB C18 H11 Cl2 N3 O4 c1cnc(nc1)....
16 3AN4 - M7R C37 H43 N O4 CCCOc1ccc(....
17 3PBA - ZXG C15 H12 Br4 O5 S CC(C)(c1cc....
18 3ADV Kd = 933 uM SRO C10 H12 N2 O c1cc2c(cc1....
19 6ENQ - BJB C19 H15 Cl N2 O4 S2 c1cc2c(cc1....
20 6C1I ic50 = 85 nM EEY C12 H8 Cl N3 O3 c1cc(c(cc1....
21 2Q5S - NZA C22 H15 Cl2 N O2 S c1ccc(cc1)....
22 5F9B - 5VN C30 H48 O5 C[C@]12CC[....
23 2I4P - DRH C27 H36 N2 O4 CCCCCCC[N@....
24 5LSG Kd = 4 uM QZQ C30 H46 O3 CC(=C)[C@@....
25 5TTO - 7KK C21 H11 Br Cl2 F2 N2 O3 S c1ccc2c(c1....
26 5HZC - 65W C20 H18 O3 CC(C)(C(=O....
27 3IA6 ic50 = 0.003 uM UNT C24 H24 N4 O3 Cc1c(nc(o1....
28 3ADX - IMN C19 H16 Cl N O4 Cc1c(c2cc(....
29 6F2L - AXY C27 H22 O3 c1ccc(cc1)....
30 3HOD - ZZH C22 H20 O3 c1ccc(cc1)....
31 6AVI - KNA C9 H18 O2 CCCCCCCCC(....
32 2I4Z - DRH C27 H36 N2 O4 CCCCCCC[N@....
33 5U44 - 7SV C29 H30 F N O4 c1ccc(c(c1....
34 3TKM Kd = 22 nM GW0 C21 H17 F4 N O3 S2 Cc1cc(ccc1....
35 5U41 - 7UG C31 H31 N O4 S c1ccc(cc1)....
36 5U42 - 7SM C30 H33 N O5 COc1cccc(c....
37 5U3U - 7TV C29 H33 N O5 c1ccc(c(c1....
38 3GZ9 Ki = 0.004 uM D32 C27 H23 F3 O5 S Cc1c(c(ccc....
39 5U46 - 7T1 C21 H18 F3 N O3 S2 Cc1cc(ccc1....
40 5U3R - 7V1 C27 H31 N O5 CC(C)N(Cc1....
41 3ET2 - ET1 C19 H19 N O6 S COc1ccc(cc....
42 5U43 - 7SS C30 H33 N O5 COc1ccc(cc....
43 2B50 - VCA C18 H34 O2 CCCCCCC=CC....
44 3PEQ ic50 = 32 nM 3EQ C30 H31 N O5 S2 CCCC[N@@](....
45 3VI8 - 13M C30 H27 N O4 CC[C@@H](C....
46 2ZNN - S44 C32 H41 N O4 CCCOc1ccc(....
47 5HYK - 65W C20 H18 O3 CC(C)(C(=O....
48 3LBD - REA C20 H28 O2 CC1=C(C(CC....
49 1NQ2 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
50 1XZX Kd = 0.06 nM T3 C15 H12 I3 N O4 c1cc(c(cc1....
51 3JZC ic50 ~ 1 nM 4HY C14 H9 I3 O4 c1cc(c(cc1....
52 1NQ0 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
53 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
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 with APoc: 194
This union binding pocket(no: 1) in the query (biounit: 1n46.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2YLD CMO None
2 4WG0 CHD None
3 5LX6 78P 1.04712
4 2OFD NGA 1.40845
5 2W41 ADP 1.55039
6 2V57 PRL 1.57895
7 1OYF MHN 1.65289
8 2F7A BEZ 1.72414
9 5A4W QCT 1.88679
10 2X1L MET 1.93798
11 3RDE OYP 1.93798
12 2FJK 13P 1.93798
13 3KU0 ADE 1.99203
14 6CB2 OLC 2.04778
15 5BVB DOG 2.27273
16 4TQK NAG 2.32558
17 4RYV ZEA 2.58065
18 4JWK CTN 2.59067
19 3K60 ADP 2.69058
20 1TV5 N8E 2.71318
21 3LXI CAM 2.71318
22 4MC3 28U 2.71318
23 1MRH FMC 2.71318
24 4ZWP M44 2.71318
25 3B99 U51 2.71318
26 4V3I ASP LEU THR ARG PRO 2.72374
27 5UGW GSH 2.85714
28 5M37 9SZ 3.04348
29 4GN8 ASO 3.10078
30 6MVU K4V 3.10078
31 5MQW ATP 3.22581
32 5MQW GTP 3.22581
33 4DOO DAO 3.41463
34 2BHW NEX 3.44828
35 4DE3 DN8 3.48837
36 3ZQE DXC 3.48837
37 5AK8 ALA ARG 3.48837
38 2OWZ CIT 3.48837
39 4Y9J UCC 3.48837
40 3QDW A2G 3.4965
41 4QBK 3NZ 3.60825
42 2Q4X HMH 3.61991
43 2F2G HMH 3.61991
44 1Z5U CMP 3.73832
45 6D28 NEC 3.87597
46 3V1S 0LH 3.87597
47 4RPM HXC 3.87597
48 3N9R TD3 3.87597
49 2X2T GAL NGA 3.92157
50 3KO0 TFP 3.9604
51 2WCU FUC 4.02685
52 4P3H 25G 4.14508
53 2GFD RDA 4.23729
54 5Z3I ADE 4.26357
55 5OKL PAM 4.26357
56 6DIO CIT 4.26357
57 4D06 NAR 4.26357
58 2BCG GER 4.36893
59 2CB8 MYA 4.5977
60 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.65116
61 4G86 BNT 4.65116
62 5V49 MET 4.65116
63 2R00 OEG 4.65116
64 2O1V ADP 5.03876
65 5CX6 CDP 5.03876
66 4GYS MLI 5.03876
67 2WCI GSH 5.18518
68 1NF8 BOG 5.31401
69 4URG C2E 5.38922
70 3TKY N7I 5.42636
71 1U9L ASN ARG PRO ILE LEU SER LEU 5.71429
72 1JGS SAL 5.7971
73 2QPU QPU 5.81395
74 5AZC PGT 5.81395
75 2HFK E4H 5.81395
76 2EFX NFA 5.81395
77 5EW0 3C7 5.98291
78 4V2O CLQ 6.09756
79 1YC4 43P 6.20155
80 5OSW AE4 6.20155
81 5OSW DIU 6.20155
82 1BGQ RDC 6.22222
83 1I1Q TRP 6.25
84 2D5X L35 6.38298
85 3LN9 FLC 6.47482
86 5Y02 MXN 6.54206
87 5HVJ ANP 6.58915
88 3KP6 SAL 6.62252
89 5X3R 7Y3 6.82927
90 1DTL BEP 6.8323
91 4B7P 9UN 6.95652
92 6MFL OPV 6.97674
93 5ME4 HP4 7.36434
94 3X01 AMP 7.36434
95 1XVB 3BR 7.36434
96 5CQG 55C 7.36434
97 5TVI MYR 7.6087
98 5OCA 9QZ 7.75194
99 2Y69 CHD 7.75194
100 2RKN LP3 7.79221
101 3A76 SPD 7.95455
102 5X13 HC4 7.97872
103 2WOR 2AN 8
104 4E70 N7I 8.13953
105 4OGQ 7PH 8.52713
106 5ZMY TAR 8.52713
107 2GJ5 VD3 8.64198
108 5UC4 83S 9.09091
109 6BVK EAV 9.30233
110 6D5L FW7 9.30233
111 6BVM EBV 9.30233
112 6BVI EC4 9.30233
113 6BVL EBY 9.30233
114 6BVJ EAS 9.30233
115 6D56 FVM 9.30233
116 6D5M FW4 9.30233
117 4URX HXY 9.30233
118 2ZUX RAM 9.68992
119 5V3Y 5V8 9.68992
120 4WQ2 3SU 9.82659
121 6BR8 PGV 9.92064
122 6BR8 6OU 9.92064
123 1HBK MYR 10.1124
124 5N8V KZZ 10.1449
125 2ZX2 RAM 10.2564
126 3W5N RAM 10.4651
127 2QES ADE 10.4651
128 5AEW BNL 10.6383
129 3GFZ FMN 10.8527
130 5Z84 CHD 10.8696
131 5W97 CHD 10.8696
132 5ZCO CHD 10.8696
133 3GYT DL4 11.4754
134 3NB0 G6P 11.6279
135 3CHT 4NB 12.4031
136 4V1F BQ1 12.7907
137 3BQD DAY 12.9412
138 2OZ5 7XY 13.1757
139 1XT8 CYS 13.1783
140 2XCM ADP 14.1304
141 2YJP CYS 14.3411
142 1BWO LPC 14.4444
143 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 15.0628
144 3AQT RCO 16.3265
145 4JLS 3ZE 19.7368
146 1MID LAP 19.7802
147 2IOR ADP 21.2766
148 2QA8 GEN 21.7054
149 2QZO KN1 21.7054
150 2BJ4 OHT 22.2222
151 3UUA 0CZ 22.3108
152 3UU7 2OH 22.3108
153 3UUD EST 22.3108
154 5AAV GW5 22.619
155 2QE4 JJ3 22.9839
156 1YYE 196 23.6434
157 2I0G I0G 23.7354
158 3RV5 DXC 24.7191
159 1U3R 338 25.3112
160 1YOK P6L 25.3906
161 1PZL MYR 32.0675
162 4F4S EFO 32.8947
163 3FS1 MYR 33.0435
164 3ET1 ET1 33.3333
165 3KDU NKS 33.3333
166 5HCV 60R 33.463
167 4POJ 2VP 33.7662
168 4M8E 29V 33.7662
169 2A3I C0R 33.9921
170 1NRL SRL 35.6589
171 3DBX PLM 36.3636
172 3GZ9 D32 36.8217
173 1N4H REA 36.8217
174 2P4Y C03 37.2093
175 3G9E RO7 37.2093
176 1FM9 9CR 37.2093
177 3H0A 9RA 37.2093
178 5X8Q 82R 37.2093
179 3T03 3T0 37.2093
180 2E2R 2OH 37.7049
181 5NI5 8YB 38.3721
182 4WPF 3SN 38.3721
183 1N83 CLR 38.7597
184 1NQ7 ARL 38.9344
185 3BEJ MUF 39.4958
186 3DCT 064 40
187 3OKI OKI 40.3433
188 3RUU 37G 41.048
189 5ICK FEZ 41.048
190 4DK7 0KS 43.7247
191 4DM8 REA 45.3488
192 1XAP TTB 45.3488
193 3IPQ 965 45.3488
194 1DB1 VDX 48.062
Pocket No.: 2; Query (leader) PDB : 1N46; Ligand: PFA; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 1n46.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5CHR 4NC 2.18978
2 3B6C SDN 2.5641
3 1Q7E MET 2.71318
4 5F5R ANP 2.94118
5 3KVY R2B 3.10078
6 1FX8 BOG 3.48837
7 3ZOA ACR 3.48837
8 4NB5 2JT 3.50877
9 1WDI CIT 3.87597
10 1ZPD CIT 3.87597
11 4RW3 PLM 4.26357
12 3HYW DCQ 4.65116
13 4ZVV GN0 4.65116
14 4ZVV NAD 4.65116
15 3MYU VIB 4.65116
16 4IAE 1DX 4.7619
17 1T27 PCW 5.42636
18 3D9F FAD 5.42636
19 3D9F N6C 5.42636
20 2YFB SIN 5.81395
21 3RMK BML 6.0241
22 1Q19 SSC 6.20155
23 3I9U DTU 6.97674
24 2HHP FLC 6.97674
25 2YI0 YI0 6.9869
26 2G36 TRP 8.52713
27 1VKF CIT 9.04255
28 4URX FK1 9.30233
29 6D5H FV7 9.30233
30 6D5J FV4 9.30233
31 3WUR O4B 9.94152
32 5WKC TP9 12.7907
33 3WKX FUB 15.1163
34 2PSJ CEI 15.1163
35 5UNJ RJW 26.5306
36 1M13 HYF 35.6589
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