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Receptor
PDB id Resolution Class Description Source Keywords
1FCZ 1.38 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID B MS181156 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: STRUCTURAL BASIS FOR ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR. J.MOL.BIOL. V. 302 155 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
156 A:450;
Valid;
none;
Kd = 0.6 nM
362.461 C24 H26 O3 CC1(C...
LMU A:451;
Invalid;
none;
submit data
510.615 C24 H46 O11 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FCZ 1.38 Å NON-ENZYME: TRANSCRIPT_TRANSLATE ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE PANAGONIST RETINOID B MS181156 HOMO SAPIENS ISOTYPE SELECTIVITY RETINOID LIGAND COMPLEXES DRUG DESIGNANTIPARALLEL ALPHA-HELICAL SANDWICH FOLD STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS GENE REGULATION
Ref.: STRUCTURAL BASIS FOR ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR. J.MOL.BIOL. V. 302 155 2000
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
4 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - REA C20 H28 O2 CC1=C(C(CC....
7 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
2 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
3 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
4 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
5 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
6 3LBD - REA C20 H28 O2 CC1=C(C(CC....
7 5M24 - 9CR C20 H28 O2 CC1=C(C(CC....
8 1FCY Kd = 3 nM 564 C26 H26 O3 CC1(CCC(c2....
9 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
10 1XAP Kd = 2.5 nM TTB C24 H28 O2 C/C(=Cc1cc....
11 2LBD - REA C20 H28 O2 CC1=C(C(CC....
12 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3ILZ - B72 C20 H24 O4 Cc1cc(cc(c....
2 1FCZ Kd = 0.6 nM 156 C24 H26 O3 CC1(CCC(c2....
3 1FD0 Kd ~ 4 nM 254 C26 H27 N O3 CC1(CCC(c2....
4 1FCX Kd = 64 nM 184 C26 H28 O3 CC1(CCC(c2....
5 1EXA - 394 C23 H26 F N O4 CC1(CCC(c2....
6 1EXX - 961 C23 H26 F N O4 CC1(CCC(c2....
7 6FX0 - E9T C27 H26 O3 c1cc(cc2c1....
8 1N46 Ki = 0.03 nM PFA C20 H21 N3 O4 Cc1cc(cc(c....
9 2PIN - LEG C15 H20 O CCCCCCc1cc....
10 3GWS - T3 C15 H12 I3 N O4 c1cc(c(cc1....
11 2J4A - OEF C18 H18 Br2 O4 CC(C)c1cc(....
12 3D57 - 4HY C14 H9 I3 O4 c1cc(c(cc1....
13 5K13 Ki = 1.8 nM 6Q7 C27 H26 N2 O4 S CC(C)(C)c1....
14 2LBD - REA C20 H28 O2 CC1=C(C(CC....
15 4LBD - 961 C23 H26 F N O4 CC1(CCC(c2....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 156; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 156 1 1
2 TTB 0.587302 0.833333
3 EQN 0.5 0.684211
4 564 0.457143 0.964286
5 254 0.452055 0.641026
6 UV8 0.44 0.714286
7 R13 0.426667 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FCZ; Ligand: 156; Similar sites found with APoc: 237
This union binding pocket(no: 1) in the query (biounit: 1fcz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1HBK MYR None
2 6CS9 PIO None
3 5N8V KZZ None
4 5XNA SHV None
5 5XJ7 87O None
6 1MT1 AG2 None
7 2F2G HMH 0.904977
8 5EXK 5AD 1.2766
9 4ETZ C2E 1.2766
10 1XON PIL 1.2766
11 3P2H MTA 1.49254
12 6D28 NEC 1.70213
13 4NAT ADP 1.875
14 1H0A I3P 1.89873
15 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.12766
16 6BR8 6OU 2.12766
17 5OHJ 9VE 2.12766
18 2BHW NEX 2.15517
19 5V6F MAN BMA MAN 2.17391
20 4RW3 DKA 2.55319
21 5NM7 GLY 2.55319
22 1NE7 16G 2.55319
23 1TV5 N8E 2.55319
24 2OZ5 7XY 2.55319
25 4RW3 TDA 2.55319
26 4RW3 SHV 2.55319
27 5LUN ARG 2.55319
28 5CX8 TG6 2.55319
29 2VL1 GLY GLY 2.55319
30 3GUZ PAF 2.84091
31 6CB2 OLC 2.97872
32 1Q7E MET 2.97872
33 2WTN FER 2.97872
34 1I0B PEL 2.97872
35 5UFF 8B7 3.24074
36 3AQT RCO 3.26531
37 4GV4 MEJ 3.40426
38 4P3H 25G 3.40426
39 4XNV BUR 3.40426
40 5TI9 NFK 3.40426
41 3NJQ NJQ 3.40426
42 3HYW DCQ 3.40426
43 5I8F ML1 3.63636
44 3O01 DXC 3.82979
45 4MRP GSH 3.82979
46 5J32 IPM 3.82979
47 4QO5 NAG 3.82979
48 5LX9 OLB 3.82979
49 5B25 4QJ 3.82979
50 5GOP FRU 3.82979
51 3A8H TAY 3.86473
52 5KBF CMP 4.25532
53 5LNW RP5 4.25532
54 4V1F BQ1 4.65116
55 4G86 BNT 4.68085
56 4DE3 DN8 4.68085
57 3HP9 CF1 4.68085
58 6DIO CIT 4.68085
59 5Y79 3PG 4.68085
60 3SHZ 5CO 4.68085
61 1AUA BOG 4.68085
62 1RQH PYR 4.68085
63 4URG C2E 4.79042
64 3KO0 TFP 4.9505
65 4HBM 0Y7 5
66 6FS0 E4W 5.04587
67 5D3U TRP 5.10638
68 5CX6 CDP 5.10638
69 5Z3I ADE 5.10638
70 4O4Z N2O 5.19481
71 4IAE 1DX 5.29101
72 1NF8 BOG 5.31401
73 6D5X 5AD 5.61225
74 5UGW GSH 5.71429
75 2QJY UQ2 5.88235
76 5UC4 83S 5.90909
77 5AZC PGT 5.95745
78 2QCX PF1 5.95745
79 5FPE 3TR 6.38298
80 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.38298
81 2HZL PYR 6.38298
82 5FPN KYD 6.38298
83 4OR7 25U 6.66667
84 3RV5 DXC 6.74157
85 3GXO MQA 6.77507
86 5IUY BOG 6.80851
87 1YC4 43P 6.80851
88 2OO0 XAP 6.80851
89 2WKQ FMN 6.80851
90 5UC9 MYR 7.07965
91 6BJO DUY 7.2
92 5LWY OLB 7.56302
93 5EFW FMN 7.58621
94 5DJT FMN 7.58621
95 2XUA SHF 7.65957
96 4K7O EKZ 7.7381
97 2D5X L35 7.80142
98 2HPL ASP ASP LEU TYR GLY 8
99 3IT6 ORN 8.0402
100 2F62 12M 8.07453
101 5C9J DAO 8.08081
102 1GJW GLC 8.08511
103 2P39 SCR 8.3871
104 3ECN IBM 8.51064
105 2YLD CMO 8.66142
106 1MID LAP 8.79121
107 5OSW DIU 8.93617
108 4URX FK1 8.93617
109 6BVK EAV 8.93617
110 6BVM EBV 8.93617
111 6D5H FV7 8.93617
112 6D56 FVM 8.93617
113 6D5L FW7 8.93617
114 3TKY N7I 8.93617
115 2WOR 2AN 9
116 2W9S TOP 9.31677
117 3TDC 0EU 9.3617
118 1XVB 3BR 9.3617
119 4RQL SNE 9.3617
120 3BRE C2E 9.3617
121 4V2O CLQ 9.7561
122 4UCC ZKW 9.87124
123 1DTL BEP 9.93789
124 4OGQ 7PH 10.2128
125 4OGQ 1O2 10.2128
126 1GNI OLA 10.2128
127 3NB0 G6P 10.6383
128 5NCB JZ3 10.6383
129 3UP3 XCA 10.6383
130 2BCG GER 10.6796
131 3X1M COA 10.6918
132 1A05 IPM 11.0638
133 3BJC WAN 11.0638
134 5OKL PAM 11.4894
135 5C1M OLC 11.8243
136 2V0U FMN 12.3288
137 3RUG DB6 12.3404
138 1SBR VIB 13
139 2CB8 MYA 13.7931
140 4P6X HCY 16.1702
141 5G5W R8C 16.1702
142 4LSJ LSJ 16.1702
143 1M2Z DEX 16.1702
144 4P6W MOF 16.1702
145 3BQD DAY 16.1702
146 3RY9 1CA 16.1702
147 1M2Z BOG 16.1702
148 1NHZ 486 16.1702
149 5KAU RHQ 16.3636
150 3GN8 DEX 16.5957
151 4E2J MOF 16.5957
152 5UFS 1TA 16.5957
153 1N8V BDD 16.9643
154 2Q1H AS4 17.0213
155 5UC1 486 17.1171
156 5F1V 3VN 17.4468
157 2AX9 BHM 18.2979
158 3V49 PK0 18.2979
159 5LXT GDP 19.5804
160 5LXT GTP 19.5804
161 5LXT 7AK 19.5804
162 6GMN F4E 20.1923
163 5Z84 CHD 21.1765
164 5ZCO PSC 21.1765
165 5OCA 9QZ 21.8487
166 1Y75 NAG 22.0339
167 4OAR 2S0 22.1277
168 1SR7 MOF 22.1277
169 5DEY 59T 22.5532
170 2A3I C0R 23.8298
171 5MWY YNU 23.8298
172 5HCV 60R 23.8298
173 5L7G 6QE 24.2553
174 4UDB CV7 24.2553
175 1RV1 IMZ 27.0588
176 4J26 EST 39.5745
177 4J24 EST 39.5745
178 3OLL EST 39.5745
179 3BEJ MUF 39.5745
180 3DCT 064 39.5745
181 2I0G I0G 39.5745
182 1YYE 196 39.5745
183 1U3R 338 39.5745
184 2YJD YJD 39.5745
185 5IXK 6EW 39.9123
186 3OKI OKI 39.9142
187 1M13 HYF 40.4255
188 3RUU 37G 40.6114
189 5ICK FEZ 40.6114
190 3KDU NKS 41.2766
191 3ET1 ET1 41.2766
192 2P54 735 41.2766
193 3SP6 IL2 41.2766
194 1RDT L79 41.7021
195 3FUR Z12 41.7021
196 3G9E RO7 41.7021
197 2PRG BRL 41.7021
198 1RDT 570 41.7021
199 5TWO 7MV 41.7021
200 2HFP NSI 41.7021
201 3H0A 9RA 42.1053
202 4MGA 27L 42.5532
203 4MG9 27K 42.5532
204 5DX3 EST 42.5532
205 4MGD 27N 42.5532
206 5DXG EST 42.5532
207 3UUD EST 42.5532
208 5WGD EST 42.5532
209 5WGQ EST 42.5532
210 4TV1 36M 42.5532
211 3UUA 0CZ 42.5532
212 5DXE EST 42.5532
213 3UU7 2OH 42.5532
214 4MG7 27H 42.5532
215 4MGB XDH 42.5532
216 5HYR EST 42.5532
217 4MG8 27J 42.5532
218 4TUZ 36J 42.5532
219 6A5Y 9CR 42.9825
220 6A5Y 9R0 42.9825
221 4OIV XX9 43.3628
222 2R40 20E 44.6809
223 2R40 EPH 44.6809
224 3VRV YSD 46.1255
225 5XPL 8C9 46.1255
226 4DK7 0KS 46.383
227 3IPQ 965 46.8085
228 3FAL LO2 47.234
229 3FAL REA 47.234
230 5LGA 6VH 47.6596
231 5E7V M7E 47.6596
232 4Q0A 4OA 47.6596
233 3L0E G58 48.0851
234 3KFC 61X 48.0851
235 4S15 4D8 49.3617
236 6ESN BWE 49.3617
237 5NTW 98N 49.7872
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