Receptor
PDB id Resolution Class Description Source Keywords
1NQ7 1.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CHARACTERIZATION OF LIGANDS FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA RATTUS NORVEGICUS LIGAND-BINDING DOMAIN RETINOIDS RETINOIC ACID SYNTHETIC LIGAND ANTAGONIST TRANSCRIPTION
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
ARL A:800;
Valid;
none;
Ki = 0.16 uM
340.499 C23 H32 O2 CC(=C...
HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU B:687;
Valid;
none;
submit data
1272.57 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NQ7 1.5 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CHARACTERIZATION OF LIGANDS FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA RATTUS NORVEGICUS LIGAND-BINDING DOMAIN RETINOIDS RETINOIC ACID SYNTHETIC LIGAND ANTAGONIST TRANSCRIPTION
Ref.: ALL-TRANS RETINOIC ACID IS A LIGAND FOR THE ORPHAN NUCLEAR RECEPTOR RORBETA NAT.STRUCT.BIOL. V. 10 820 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 291 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
12 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
13 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
14 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
15 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
16 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
17 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
18 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
19 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
20 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
21 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
22 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
23 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
24 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
25 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
26 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
27 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
28 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
29 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
30 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
31 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
32 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
33 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
12 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
13 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
14 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
15 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
16 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
17 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
18 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
19 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
20 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
21 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
22 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
23 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
24 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
25 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
26 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
27 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
28 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
29 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
30 1N83 - CLR C27 H46 O CC(C)CCC[C....
31 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
32 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
33 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
34 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
35 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ARL 1 1
2 R13 0.463768 0.730769
Ligand no: 2; Ligand: HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 1 1
2 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.828125 0.965517
3 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.725352 0.919355
4 ALA ILE LEU HIS ARG LEU LEU GLN 0.72093 0.931035
5 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.708955 0.983051
6 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.60274 0.80303
7 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.580645 0.863636
8 SER HIS LYS ILE ASP ASN LEU ASP 0.572414 0.8125
9 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.570423 0.862069
10 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.569444 0.854839
11 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.568493 0.84127
12 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.562914 0.932203
13 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.557143 0.796875
14 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.556291 0.966667
15 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.555556 0.913793
16 ILE GLU GLU ALA LEU GLN ILE ILE HIS SER 0.554795 0.819672
17 SER ARG LYS ILE ASP ASN LEU ASP 0.534722 0.78125
18 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.529801 0.903226
19 ALA ARG LYS ILE ASP ASN LEU ASP 0.528169 0.819672
20 SER GLU LEU GLU ILE LYS ARG TYR 0.52349 0.761194
21 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.516129 0.888889
22 ARG HIS LYS ALY LEU MET PHE LYS 0.515924 0.84375
23 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.506329 0.806452
24 GLU LYS VAL HIS VAL GLN 0.5 0.862069
25 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.5 0.898305
26 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.5 0.861538
27 HIS HIS ALA SER PRO ARG LYS 0.49375 0.753623
28 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.49359 0.823529
29 ASP ALA GLU PHE ARG HIS ASP SER 0.486842 0.883333
30 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.486339 0.777778
31 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.484472 0.835821
32 ALA LYS PHE ARG HIS ASP 0.482993 0.9
33 THR SER ARG HIS LYS ALY LEU MET ALA 0.48125 0.785714
34 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.477987 0.83871
35 GLU LEU LYS ARG LYS MET ILE TYR MET 0.477987 0.761194
36 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.476821 0.887097
37 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.471338 0.772727
38 ASN ARG LEU ILE LEU THR GLY 0.470149 0.75
39 GLU LEU ASN ARG LYS MET ILE TYR MET 0.46988 0.753623
40 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.469388 0.852459
41 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.468571 0.776119
42 SER LEU LYS ILE ASP ASN GLU ASP 0.465753 0.671875
43 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.465116 0.920635
44 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.459302 0.814286
45 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.458065 0.852459
46 ASN LEU LEU GLN LYS LYS 0.458015 0.666667
47 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.456954 0.784615
48 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.455696 0.769231
49 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.45509 0.791667
50 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.454545 0.630769
51 LYS SER HIS GLN GLU 0.453901 0.746032
52 PHE SER GLN HIS LYS THR SER TPO ILE 0.452941 0.712329
53 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.45283 0.8125
54 SER GLU ILE GLU PHE ALA ARG LEU 0.451613 0.75
55 ALA ARG THR LYS GLN THR ALA ARG 0.448529 0.698413
56 LYS GLY GLY ALA ALY ARG HIS ARG 0.44375 0.870968
57 THR PHE GLN ALA PSA LEU ARG GLU 0.443114 0.731343
58 ALA ARG THR LYS GLN THR ALA ARG LYS 0.441379 0.6875
59 ILE GLN GLN SER ILE GLU ARG ILE 0.440559 0.730159
60 ASP LEU LYS ILE ASP ASN LEU ASP 0.440559 0.704918
61 ALA LEU LYS ILE ASP ASN LEU ASP 0.43662 0.704918
62 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.436364 0.710145
63 SER LEU LYS ILE ASP ASN LEU ASP 0.434483 0.671875
64 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.434483 0.71875
65 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.434066 0.865672
66 TYR HIS SEP VAL VAL ARG TYR ALA 0.433735 0.706667
67 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.432749 0.8
68 ARG PRO LYS ARG ILE ALA 0.431373 0.772727
69 ALA ASP LYS ILE ASP ASN LEU ASP 0.429577 0.704918
70 PHE ASN GLU LEU SER HIS LEU 0.428571 0.761905
71 SER ASP LYS ILE ASP ASN LEU ASP 0.427586 0.671875
72 ARG ARG LEU ILE PHE NH2 0.426573 0.75
73 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.426357 0.677966
74 TYR PRO LYS ARG ILE ALA 0.425926 0.757143
75 SER SER ILE GLU PHE ALA ARG LEU 0.425 0.738462
76 GLU LEU LYS TPO GLU ARG TYR 0.423313 0.684932
77 PCA PHE ARG HIS ASP SER 0.421384 0.83871
78 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.421053 0.742424
79 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.420455 0.808824
80 GLU ILE ILE ASN PHE GLU LYS LEU 0.419355 0.737705
81 GLU THR VAL ARG PHE GLN SER ASP 0.41875 0.707692
82 LYS ARG ARG ARG HIS PRO SER 0.41875 0.724638
83 3BY PRO LYS ARG ILE ALA 0.417722 0.742857
84 HIS VAL ALA VAL GLU ASN ALA LEU 0.417219 0.766667
85 SER ILE ILE ASN PHE GLU LYS LEU 0.416667 0.676923
86 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.41573 0.764706
87 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.415663 0.753846
88 THR ARG ARG GLU THR GLN LEU 0.415493 0.71875
89 GLU ALA GLN THR ARG LEU 0.414966 0.714286
90 ASP GLU LEU GLU ILE LYS ALA TYR 0.414013 0.703125
91 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.41358 0.725806
92 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.413408 0.742857
93 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.413333 0.6875
94 GLY ASP GLU VAL LYS VAL PHE ARG 0.4125 0.786885
95 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.411458 0.705128
96 GLU LEU ARG ARG LYS MET MET TYR MET 0.411392 0.735294
97 SER HIS PRO ARG PRO ILE ARG VAL 0.410714 0.788732
98 SER ALA LYS ILE ASP ASN LEU ASP 0.410596 0.671875
99 ALA LEU LYS ILE ASP ASN MET ASP 0.410596 0.661538
100 ALA PRO ALA LEU ARG VAL VAL LYS 0.410072 0.793103
101 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.409722 0.766667
102 SER LEU LYS ILE ASP ASN MET ASP 0.409091 0.632353
103 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.409091 0.725806
104 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.409091 0.725806
105 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.408537 0.793651
106 GLU ARG GLU SEP GLU PHE ASP ILE GLU ASP 0.408284 0.685714
107 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.407643 0.761905
108 ALA ARG LYS LEU ASP 0.407407 0.79661
109 ACE ARG HIS LYS ALY MCM 0.407186 0.710526
110 PTR LEU ARG VAL ALA 0.406667 0.671429
111 ALA ARG THR GLU LEU TYR ARG SER LEU 0.40625 0.720588
112 ARG HIS LYS FDL 0.406061 0.72
113 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.405714 0.808824
114 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.405405 0.766667
115 SER ASP TYR GLN ARG LEU 0.405405 0.75
116 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.403846 0.816667
117 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.403315 0.736842
118 ALA THR LYS ILE ASP ASN LEU ASP 0.402685 0.671875
119 SER SER ARG LYS GLU TYR TYR ALA 0.402685 0.765625
120 SER LEU ARG PHE LEU TYR GLU GLY 0.402516 0.710145
121 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.402116 0.814286
122 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.401198 0.8
123 LYS ARG ARG ARG HIS PRO SER GLY 0.4 0.71831
124 SER ARG ASP HIS SER ARG THR PRO MET 0.4 0.723684
125 PRO PRO LYS ARG ILE ALA 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NQ7; Ligand: HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1nq7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 11.0656
Pocket No.: 2; Query (leader) PDB : 1NQ7; Ligand: ARL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nq7.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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