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Receptor
PDB id Resolution Class Description Source Keywords
1N4H 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CHARACTERIZATION OF LIGANDS FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA RATTUS NORVEGICUS ALPHA-HELICAL SANDWICH PROTEIN-PEPTIDE-LIGAND COMPLEX HORMONE/GROWTH FACTOR COMPLEX
Ref.: ALL-TRANS RETINOIC ACID IS A LIGAND FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA NAT.STRUCT.BIOL. V. 10 820 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
REA A:500;
Valid;
none;
Kd = 280 nM
300.435 C20 H28 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N4H 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CHARACTERIZATION OF LIGANDS FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA RATTUS NORVEGICUS ALPHA-HELICAL SANDWICH PROTEIN-PEPTIDE-LIGAND COMPLEX HORMONE/GROWTH FACTOR COMPLEX
Ref.: ALL-TRANS RETINOIC ACID IS A LIGAND FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA NAT.STRUCT.BIOL. V. 10 820 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1K4W - STE C18 H36 O2 CCCCCCCCCC....
2 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 1K4W - STE C18 H36 O2 CCCCCCCCCC....
2 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5NI7 ic50 = 0.41 uM 8Y8 C22 H20 N2 O4 S2 CCS(=O)(=O....
2 5NI8 ic50 = 0.02 uM 8Y2 C26 H24 N2 O4 S2 CCS(=O)(=O....
3 5NI5 ic50 = 0.009 uM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
4 5NIB ic50 = 0.019 uM 8Y5 C27 H23 N3 O4 S2 CCS(=O)(=O....
5 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
6 1K4W - STE C18 H36 O2 CCCCCCCCCC....
7 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
8 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
9 6ESN ic50 = 0.009 uM BWE C24 H22 F N3 O5 S2 CCS(=O)(=O....
10 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
11 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
12 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
13 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: REA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 REA 1 1
2 9CR 1 1
3 BCR 0.724138 0.730769
4 RET 0.704918 0.84
5 AZE 0.7 0.76
6 RTL 0.671875 0.758621
7 ECH 0.589041 0.724138
8 45D 0.410959 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N4H; Ligand: REA; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 1n4h.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZZ7 S0H None
2 3RET SAL None
3 3KPE TM3 None
4 5HCN DAO 1.1583
5 4NPL AKG 1.2
6 1XZ3 ICF 1.72414
7 5AZC PGT 1.9305
8 4XNV BUR 1.9305
9 2OZ5 7XY 1.9305
10 2BCG GER 2.3166
11 4IA6 EIC 2.3166
12 4OB6 S2T 2.3166
13 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.3166
14 6GN6 MAL 2.3166
15 3BKR PLM 2.38095
16 4WGF HX2 2.43902
17 3AI3 SOE 2.7027
18 4ARU TLA 2.7027
19 3X27 TRP 2.7027
20 5CQG 55C 2.7027
21 4L77 CNL 2.7027
22 4DW4 U5P 2.99401
23 3B9Z CO2 3.0888
24 3HP9 CF1 3.0888
25 6H8S FSZ 3.0888
26 5X20 AOT 3.0888
27 5UC4 83S 3.18182
28 5UGW GSH 3.42857
29 4DE3 DN8 3.4749
30 4L80 OXL 3.4749
31 2HZL PYR 3.4749
32 3ANY 2A3 3.4749
33 1EYQ NAR 3.6036
34 3LA3 2FT 3.7037
35 4MRP GSH 3.861
36 3NB0 G6P 3.861
37 4DO1 ANN 3.861
38 5CX6 CDP 3.861
39 4URG C2E 4.19162
40 6MVU K4V 4.2471
41 3LE7 ADE 4.2471
42 4EKQ NPO 4.27807
43 5F6U 5VK 4.4586
44 1TV5 N8E 4.6332
45 3B99 U51 4.6332
46 5DEY 59T 4.6332
47 4XCP PLM 4.70588
48 5LX6 78P 4.71204
49 3E2M E2M 4.86486
50 6CB2 OLC 5.01931
51 4UMJ BFQ 5.01931
52 1GNI OLA 5.01931
53 2W1A TSA 5.01931
54 5OSW DIU 5.40541
55 6CEP OXM 5.40541
56 1GJW GLC 5.40541
57 4J6C STR 5.40541
58 6BR8 6OU 5.55556
59 3TL1 JRO 5.66038
60 5FPN KYD 5.79151
61 3HW5 AMP 5.79151
62 4ZVV NAD 5.79151
63 4ZVV GN0 5.79151
64 4V1F BQ1 5.81395
65 1HSL HIS 5.88235
66 5FQK 6NT 6.17761
67 3KYQ DPV 6.17761
68 2QES ADE 6.17761
69 1DTL BEP 6.21118
70 1YC4 43P 6.43939
71 4OPC PGT 6.56371
72 5I8F ML1 6.66667
73 6GSG RCO 6.94981
74 5B5S BOG 7.24638
75 4G86 BNT 7.33591
76 4P6X HCY 7.45098
77 3S0E EOL 7.56302
78 5C9J DAO 8.08081
79 6FS0 E4W 8.1761
80 4EXO PYR 8.21918
81 3DTU DXC 8.39695
82 3B6C SDN 8.54701
83 2GBB CIT 8.97436
84 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.62343
85 6H45 QEI 9.65251
86 4LOC OXM 9.65251
87 2BHW NEX 9.91379
88 3O01 DXC 10.0386
89 3TDC 0EU 10.0386
90 1YYE 196 10.0386
91 5MWY YNU 10.0386
92 5HCV 60R 10.1167
93 2CB8 MYA 10.3448
94 4E2J MOF 10.4
95 2GWH PCI 10.4247
96 5L7G 6QE 10.4247
97 4UDB CV7 10.4247
98 3ZQE DXC 10.4247
99 5LXT 7AK 10.4895
100 5LXT GDP 10.4895
101 4F4S EFO 10.5263
102 4RJD TFP 10.6061
103 1U3R 338 10.7884
104 1XVB 3BR 10.8108
105 3HQ9 OXL 10.8108
106 1XVB BHL 10.8108
107 4J26 EST 10.8333
108 5G5W R8C 11.1969
109 1M2Z BOG 11.284
110 3BQD DAY 11.3725
111 4ONT SIA GAL BGC 11.6279
112 1ECM TSA 11.9266
113 3RMK BML 12.3552
114 4OGQ 7PH 12.5
115 4OGQ 1O2 12.5
116 6CGN DA 12.7413
117 3R9V DXC 13.1274
118 2D5X L35 13.6986
119 4HY1 19X 14.6718
120 3NJQ NJQ 15.0259
121 4P3H 25G 15.0259
122 1NF8 BOG 15.4589
123 5Z3I ADE 16.9884
124 1HBK MYR 17.9775
125 1HK8 DGT 20
126 5Z84 CHD 20
127 5C1M OLC 20
128 5OKL PAM 20.0772
129 4IBF 1D5 21.7054
130 1MT1 AG2 25
131 1ZEI CRS 26.4151
132 5NNT DPV 29.7297
133 1M13 HYF 32.0463
134 3AQT RCO 33.3333
135 1YRO UDP 33.3333
136 4BAE RWX 33.3333
137 2R40 20E 33.9768
138 3VRV YSD 36.2934
139 5XPL 8C9 36.2934
140 2O4J VD4 36.2934
141 1N46 PFA 36.8217
142 3KFC 61X 38.3399
143 3L0E G58 39.1304
144 5LX9 OLB 40
145 3KDU NKS 40
146 2WOR 2AN 40
147 5LWY OLB 40
148 3OID TCL 40
149 4Y9J UCC 40
150 4Q0A 4OA 41.6988
151 3FAL LO2 42.8571
152 3FAL REA 42.8571
153 3OKI OKI 42.9185
154 3RUU 37G 43.6681
155 3KMZ EQO 44.0154
156 4OIV XX9 44.6903
157 6FX0 E9T 45.1737
158 3FUR Z12 45.5598
159 3G9E RO7 45.5598
160 3H0A 9RA 45.5598
161 6EK3 OUL 46.6667
162 4P8O 883 46.6667
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