Receptor
PDB id Resolution Class Description Source Keywords
1N83 1.63 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN THE ORPHAN NUCLEAR HORMONE RECEPTOR ROR(ALPHA)-LBD AND CHOLESTEROL HOMO SAPIENS THREE-LAYERED ALPHA HELICAL SANDWICH RECEPTOR TRANSCRIPTION REGULATION NUCLEAR PROTEIN DNA BINDING LIPID BINDING PROTEIN
Ref.: X-RAY STRUCTURE OF HROR(ALPHA) LBD AT 1.63A: STRUCTURAL AND FUNCTIONAL DATA THAT CHOLESTEROL OR A CHOLESTEROL DERIVATIVE IS THE NATURAL LIGAND OF ROR(ALPHA) STRUCTURE V. 10 1697 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLR A:1000;
 Valid;
 none;
 submit data
386.654 C27 H46 O CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N83 1.63 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN THE ORPHAN NUCLEAR HORMONE RECEPTOR ROR(ALPHA)-LBD AND CHOLESTEROL HOMO SAPIENS THREE-LAYERED ALPHA HELICAL SANDWICH RECEPTOR TRANSCRIPTION REGULATION NUCLEAR PROTEIN DNA BINDING LIPID BINDING PROTEIN
Ref.: X-RAY STRUCTURE OF HROR(ALPHA) LBD AT 1.63A: STRUCTURAL AND FUNCTIONAL DATA THAT CHOLESTEROL OR A CHOLESTEROL DERIVATIVE IS THE NATURAL LIGAND OF ROR(ALPHA) STRUCTURE V. 10 1697 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
2 1N83 - CLR C27 H46 O CC(C)CCC[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
2 1N83 - CLR C27 H46 O CC(C)CCC[C....
50% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 6VQF - R7V C30 H29 F8 N O5 S C[C@H]1C[C....
2 6XAE - Z7F C33 H32 Cl F2 N O6 S c1cc(c(c(c....
3 6W9I - Z7D C24 H23 F O3 S c1ccc(cc1)....
4 7JH2 - VBG C34 H30 F8 N4 O5 S CC(=O)N1CC....
5 6NWT - L7P C26 H24 F7 N3 O c1cc(ccc1C....
6 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
7 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
8 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
9 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
10 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
11 6SAL ic50 = 0.264 uM L3E C22 H13 Cl F3 N3 O3 c1cc(c(c(c....
12 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
13 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
14 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
15 6J1L - B6L C25 H20 F7 N O4 S CCS(=O)(=O....
16 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
17 6O3Z - LKY C27 H31 F N4 O2 Cc1c(cc(cc....
18 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
19 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
20 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
21 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
22 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
23 5C4S ic50 = 3.8 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
24 6XFV - V27 C28 H30 F6 N2 O3 CC(=O)N1CC....
25 6Q7H ic50 = 21 nM HL8 C19 H13 Cl3 F3 N3 O3 Cc1c(nc(n1....
26 6Q2W - HBW C26 H22 Cl2 F3 N5 O4 S CNC(=O)[C@....
27 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
28 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
29 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
30 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
31 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
32 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
33 6Q6M ic50 = 128 nM HJW C17 H18 Cl N O3 S CCOC(=O)[C....
34 7JTM - VK7 C30 H26 F8 N2 O5 S c1cc(ccc1F....
35 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
36 6W9H - TKJ C29 H30 F N O6 S2 c1ccc(cc1)....
37 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
38 5C4T ic50 = 21.8 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
39 6Q7A ic50 = 29 nM HKZ C21 H16 Cl2 N2 O Cc1c(nc(n1....
40 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
41 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
42 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
43 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
44 1N83 - CLR C27 H46 O CC(C)CCC[C....
45 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
46 5C4O ic50 = 6.1 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
47 5YP6 ic50 > 0.0000316 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
48 6Q6O ic50 = 29 nM HKE C17 H17 Cl2 N O4 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HCD 0.58427 0.921053
6 HC2 0.58427 0.921053
7 HCR 0.573034 0.921053
8 5JK 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
Similar Ligands (3D)
Ligand no: 1; Ligand: CLR; Similar ligands found: 15
No: Ligand Similarity coefficient
1 ERG 0.9665
2 DL7 0.9388
3 D7S 0.9361
4 TH2 0.9170
5 HE7 0.9088
6 LAN 0.9047
7 C3S 0.8964
8 98H 0.8961
9 4D8 0.8901
10 DXC 0.8702
11 6WV 0.8684
12 3G6 0.8648
13 CHD 0.8639
14 20E 0.8581
15 J60 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N83; Ligand: CLR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1n83.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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