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 257 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 222 families.
1 1K4W - STE C18 H36 O2 CCCCCCCCCC....
2 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4WPF ic50 = 0.25 uM 3SN C23 H28 F N3 O3 S CC(=O)N1CC....
2 1K4W - STE C18 H36 O2 CCCCCCCCCC....
3 1N4H Kd = 280 nM REA C20 H28 O2 CC1=C(C(CC....
4 5APH ic50 = 0.06 uM VYI C21 H18 F2 N2 O3 S c1ccc(c(c1....
5 5APJ ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
6 3KYT - HC2 C27 H46 O2 CC(C)CCC[C....
7 5G44 - SWX C11 H10 N2 O c1cc(ccc1C....
8 3L0L - HC3 C27 H46 O2 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: REA; Similar ligands found: 9
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 RET RET 0.512195 0.703704
9 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: 70
This union binding pocket(no: 1) in the query (biounit: 1n4h.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HCN DAO 0.01786 0.41307 1.1583
2 4XNV BUR 0.02085 0.41389 1.9305
3 3BKR PLM 0.01106 0.40708 2.38095
4 3B9Z CO2 0.009264 0.45294 3.0888
5 3HP9 CF1 0.01988 0.41384 3.0888
6 4L80 OXL 0.02716 0.4082 3.4749
7 3LA3 2FT 0.01321 0.42194 3.7037
8 4MRP GSH 0.008762 0.42421 3.861
9 4URG C2E 0.01969 0.41287 4.19162
10 3LE7 ADE 0.03613 0.40059 4.2471
11 1TV5 N8E 0.002545 0.45684 4.6332
12 5DEY 59T 0.01233 0.40159 4.6332
13 4XCP PLM 0.01328 0.42005 4.70588
14 1GJW GLC 0.007587 0.43761 5.40541
15 4J6C STR 0.02472 0.40158 5.40541
16 3TL1 JRO 0.01238 0.42134 5.66038
17 3HW5 AMP 0.02689 0.40602 5.79151
18 3KYQ DPV 0.005702 0.43876 6.17761
19 2QES ADE 0.0304 0.40146 6.17761
20 5B5S BOG 0.02495 0.40123 7.24638
21 4P6X HCY 0.003889 0.41983 7.45098
22 3DTU DXC 0.02491 0.40754 8.39695
23 3B6C SDN 0.006827 0.43472 8.54701
24 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.0164 0.41881 9.62343
25 3TDC 0EU 0.01291 0.45956 10.0386
26 1YYE 196 0.001395 0.44915 10.0386
27 5HCV 60R 0.002173 0.41195 10.1167
28 2CB8 MYA 0.003621 0.45272 10.3448
29 4E2J MOF 0.003409 0.40894 10.4
30 5L7G 6QE 0.00306 0.41088 10.4247
31 3GN8 DEX 0.00536 0.40719 10.4418
32 4F4S EFO 0.01506 0.41692 10.5263
33 4RJD TFP 0.02914 0.40432 10.6061
34 1XVB 3BR 0.004938 0.43216 10.8108
35 3HQ9 OXL 0.02219 0.41248 10.8108
36 4J26 EST 0.001302 0.45539 10.8333
37 1NHZ 486 0.00326 0.40975 11.1969
38 5G5W R8C 0.002137 0.40113 11.1969
39 1M2Z BOG 0.002059 0.48375 11.284
40 3BQD DAY 0.002227 0.41308 11.3725
41 1SR7 MOF 0.001902 0.43185 11.583
42 4OAR 2S0 0.003547 0.41488 11.6279
43 1ECM TSA 0.002406 0.45261 11.9266
44 3V49 PK0 0.006539 0.40051 12.3552
45 3R9V DXC 0.004439 0.44742 13.1274
46 4HY1 19X 0.02041 0.4058 14.6718
47 4P3H 25G 0.005833 0.40898 15.0259
48 1NF8 BOG 0.001387 0.47921 15.4589
49 4IBF 1D5 0.001699 0.44515 21.7054
50 1MT1 AG2 0.02644 0.40757 25
51 1M13 HYF 0.002339 0.428 32.0463
52 3AQT RCO 0.01516 0.4201 33.3333
53 1YRO UDP 0.02637 0.40701 33.3333
54 2R40 20E 0.0001693 0.45151 33.9768
55 3VRV YSD 0.00002678 0.53179 36.2934
56 2O4J VD4 0.00004607 0.45681 36.2934
57 1N46 PFA 0.003605 0.41286 36.8217
58 5GIC DLC 0.0002526 0.46623 37.6
59 3KFC 61X 0.00004025 0.43727 38.3399
60 3L0E G58 0.001833 0.42673 39.1304
61 3KDU NKS 0.0003551 0.48131 40
62 3SP6 IL2 0.001734 0.43203 40
63 4Q0A 4OA 0.00001923 0.51745 41.6988
64 3FAL LO2 0.00001764 0.45167 42.8571
65 3FAL REA 0.007608 0.4147 42.8571
66 3FUR Z12 0.00002428 0.53134 45.5598
67 3G9E RO7 0.00003169 0.51115 45.5598
68 3H0A 9RA 0.0009402 0.42068 45.5598
69 3H0A D30 0.004049 0.41226 45.5598
70 5TWO 7MV 0.002826 0.40542 45.5598
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