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Receptor
PDB id Resolution Class Description Source Keywords
3HZF 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE OF TR-ALFA BOUND TO SELECTIVE THYROMIMETIC GC-1 IN GROUP HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN DNA-BINDING METAL-NUCLEUS RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATIONFINGER
Ref.: STRUCTURAL BASIS OF GC-1 SELECTIVITY FOR THYROID HO RECEPTOR ISOFORMS. BMC STRUCT.BIOL. V. 8 8 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B72 A:1;
Valid;
none;
submit data
328.402 C20 H24 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JZB 2.01 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF TR-ALFA BOUND TO THE SELECTIVE THYROMIM HOMO SAPIENS TRIAC TR THYROID ENTROPY DNA-BINDING METAL-BINDING NUCRECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FIN
Ref.: GAINING LIGAND SELECTIVITY IN THYROID HORMONE RECEP ENTROPY. PROC.NATL.ACAD.SCI.USA V. 106 20717 2009
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 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....
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: B72; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B72 1 1
2 G24 0.567568 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JZB; Ligand: 4HY; Similar sites found with APoc: 171
This union binding pocket(no: 1) in the query (biounit: 3jzb.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1TUK PGM None
2 3KP6 SAL None
3 4WG0 CHD None
4 3A76 SPD None
5 4V2O CLQ None
6 4CQK PIO None
7 1BWO LPC None
8 1MID LAP None
9 5VGS 9A4 1.27389
10 4DOO DAO 1.46341
11 5UC4 83S 1.81818
12 3ZQE DXC 1.87266
13 3RDE OYP 1.87266
14 4JWK CTN 2.07254
15 5LX6 78P 2.09424
16 4CSD MFU 2.24719
17 2O1V ADP 2.24719
18 1OYF MHN 2.47934
19 5F5R ANP 2.52101
20 5GVR LMR 2.5641
21 4E70 N7I 2.62172
22 2FAH MLA 2.62172
23 3CHT 4NB 2.62172
24 5UGW GSH 2.85714
25 1NF8 BOG 2.89855
26 2Q2Y MKR 2.99625
27 2Q2Y ADP 2.99625
28 3B99 U51 2.99625
29 4ZBR NPS 2.99625
30 1YC4 43P 3.0303
31 2YI0 YI0 3.05677
32 1BGQ RDC 3.11111
33 4URX FK1 3.24324
34 1HBK MYR 3.37079
35 1TV5 N8E 3.37079
36 2X1L MET 3.37079
37 5V3Y 5V8 3.37079
38 4B7P 9UN 3.47826
39 4V1F BQ1 3.48837
40 2YFB SIN 3.48837
41 4NB5 2JT 3.50877
42 2OFD NGA 3.52113
43 6BVK EAV 3.59281
44 6BVM EBV 3.59281
45 6D5L FW7 3.59281
46 6D5H FV7 3.59281
47 6EV2 BGC 3.68664
48 5OSW AE4 3.74532
49 5AZC PGT 3.74532
50 3SQP 3J8 3.74532
51 3N9R TD3 3.74532
52 2RKN LP3 3.8961
53 5MQW ATP 4.03226
54 5MQW GTP 4.03226
55 3G08 FEE 4.0404
56 5XJD 87L 4.09091
57 1FX8 BOG 4.11985
58 5ME4 HP4 4.11985
59 4P3H 25G 4.14508
60 2F7A BEZ 4.31034
61 3PA8 621 4.33071
62 5TVI MYR 4.34783
63 3Q8U ADP 4.4586
64 4G86 BNT 4.49438
65 3HYW DCQ 4.49438
66 3TKY N7I 4.49438
67 5ZMY TAR 4.49438
68 5EW0 3C7 4.70085
69 4IAE 1DX 4.7619
70 2HHP FLC 4.86891
71 5NV9 SLB 4.86891
72 2F2G HMH 4.97738
73 2Q4X HMH 4.97738
74 2Z77 NCA 5.03597
75 5A4W QCT 5.18868
76 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.24345
77 2YJP CYS 5.24345
78 5X13 HC4 5.31915
79 2BCG GER 5.33981
80 2BHW NEX 5.60345
81 4DE3 DN8 5.70342
82 2V57 PRL 5.78947
83 3KO0 TFP 5.94059
84 6BR8 6OU 5.95238
85 4Y9J UCC 5.99251
86 2WCU FUC 6.04027
87 1DTL BEP 6.21118
88 4WQ2 3SU 6.35838
89 2XMY CDK 6.36704
90 1UUO FMN 6.36704
91 1UUO ORO 6.36704
92 5OCA 9QZ 6.45161
93 5M37 9SZ 6.52174
94 4QBK 3NZ 6.70103
95 5Z3I ADE 6.79245
96 5X3R 7Y3 6.82927
97 2D5X L35 6.84932
98 2WTN FER 7.17131
99 5N8V KZZ 7.24638
100 1XVB 3BR 7.64706
101 1XT8 CYS 7.86517
102 2YLD CMO 7.87402
103 2WOR 2AN 8
104 4TQK NAG 8.2397
105 6D28 NEC 8.61423
106 2QES ADE 9.1954
107 2CB8 MYA 9.1954
108 5LY1 PPI 9.3633
109 3RV5 DXC 10.1124
110 5IM3 DTP 10.1124
111 6CB2 OLC 10.5802
112 2YVE MBT 10.8108
113 3NB0 G6P 10.8614
114 4IF4 BEF 11.0577
115 3W5N RAM 11.236
116 1X8D RNS 11.5385
117 5AEW BNL 11.7021
118 4RW3 SHV 11.985
119 6MFL OPV 11.985
120 4OGQ 7PH 12.5
121 2QZT PLM 12.6126
122 5TFZ 7BC 12.6667
123 3GYT DL4 12.7049
124 3KU0 ADE 12.749
125 6DIO CIT 13.4831
126 2XCM ADP 14.1304
127 2OZ5 7XY 15.3558
128 3GFZ FMN 15.3558
129 5Z84 CHD 16.0714
130 5W97 CHD 16.0714
131 5OKL PAM 16.8539
132 3AQT RCO 17.9592
133 2IOR ADP 19.5745
134 2QZO KN1 19.7674
135 2QA8 GEN 19.7674
136 5N26 73M 19.7802
137 2BJ4 OHT 20.2381
138 3UU7 2OH 20.3187
139 3UUA 0CZ 20.3187
140 3UUD EST 20.3187
141 5AAV GW5 20.6349
142 2QE4 JJ3 20.9677
143 1YYE 196 21.7228
144 2I0G I0G 22.5681
145 3BQD DAY 22.7451
146 1U3R 338 24.0664
147 5CSD ACD 24.5283
148 1YOK P6L 25
149 5UNJ RJW 26.1224
150 5OFI 9TQ 27.8689
151 1PZL MYR 31.2236
152 3FS1 MYR 32.1739
153 2P4Y C03 32.5843
154 3G9E RO7 32.5843
155 3T03 3T0 32.5843
156 3ET1 ET1 32.5843
157 3KDU NKS 32.5843
158 3ET3 ET1 32.5843
159 5HCV 60R 33.8521
160 1FM9 9CR 34.0336
161 2A3I C0R 34.3874
162 4POJ 2VP 35.0649
163 4M8E 29V 35.0649
164 1M13 HYF 35.206
165 3H0A 9RA 35.5263
166 5NI5 8YB 36.3296
167 1N83 CLR 39.3258
168 2E2R 2OH 40.9836
169 4DK7 0KS 43.7247
170 1DB1 VDX 45.5598
171 4DM8 REA 45.6929
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