Receptor
PDB id Resolution Class Description Source Keywords
5OW7 2.1 Å EC: 2.3.1.48 VDR COMPLEX DANIO RERIO NUCLEAR RECEPTOR COMPLEX VITAMIN D RECEPTOR TRANSCRIPTION
Ref.: INVESTIGATION OF 20S-HYDROXYVITAMIN D3 ANALOGS AND ALPHA-OH DERIVATIVES AS POTENT VITAMIN D RECEPTOR A WITH ANTI-INFLAMMATORY ACTIVITIES. SCI REP V. 8 1478 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AYK A:4000;
Valid;
none;
submit data
415.609 C26 H41 N O3 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E7V 2.4 Å EC: 2.3.1.48 POTENT VITAMIN D RECEPTOR AGONIST DANIO RERIO TRANSCRIPTION VITAMIN D NUCLEAR RECEPTOR VDR LIGAND BINDI
Ref.: CARBORANE-BASED DESIGN OF A POTENT VITAMIN D RECEPT AGONIST. CHEM SCI V. 7 1033 2016
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 7.11 nM E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 18.4 nM DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 7.11 nM E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 18.4 nM DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4G1Z - 0VP C31 H40 O4 CCCc1cc(cc....
2 4RUJ - VDX C27 H44 O3 C[C@H](CCC....
3 5NKY - 91W C28 H44 O4 C[C@@H]([C....
4 6FOD ic50 = 7.11 nM E05 C26 H38 O3 CC/C(=CC=C....
5 6FO8 ic50 = 18.4 nM DZT C30 H46 O3 CCCCCC/C(=....
6 5OW9 - AYT C27 H44 O2 CC(C)CCC[C....
7 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
8 5OW7 - AYK C26 H41 N O3 CC(C)NC(=O....
9 5OWD - B0B C27 H42 O2 CC(=CCC[C@....
10 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
11 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
12 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
13 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
14 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
15 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
16 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
17 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
18 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
19 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AYK; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 AYK 1 1
2 AYT 0.685393 0.72549
3 B0B 0.652174 0.72549
4 VD3 0.5 0.666667
5 VDY 0.5 0.72549
Similar Ligands (3D)
Ligand no: 1; Ligand: AYK; Similar ligands found: 17
No: Ligand Similarity coefficient
1 91W 0.9148
2 FMV 0.9086
3 VDX 0.9083
4 COV 0.9001
5 2MV 0.8980
6 23R 0.8976
7 TEJ 0.8974
8 0CO 0.8971
9 YSV 0.8829
10 YS3 0.8795
11 MVD 0.8765
12 MC9 0.8749
13 TX5 0.8701
14 VD4 0.8621
15 VD2 0.8619
16 YSD 0.8610
17 9KX 0.8593
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E7V; Ligand: M7E; 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: 5e7v.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5E7V; Ligand: M7E; 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: 5e7v.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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