Receptor
PDB id Resolution Class Description Source Keywords
5NKY 2.1 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF VITAMIN D ANALOGS W OXOLANE GROUP IN THEIR SIDE CHAIN DANIO RERIO GENE REGULATION
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF VITAMIN D WITH OXOLANE GROUP IN THEIR SIDE CHAIN. EUR J MED CHEM V. 134 86 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
91W A:500;
Valid;
none;
submit data
444.647 C28 H44 O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E7V 2.4 Å NON-ENZYME: SIGNAL_HORMONE 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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
5 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
6 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
5 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
6 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
7 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
8 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
9 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
10 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
11 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
12 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 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 5E7V ic50 = 2.9 nM M7E C26 H37 B10 O2 B1234B567B....
5 2HC4 - VDX C27 H44 O3 C[C@H](CCC....
6 4G2H - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
7 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
8 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
9 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
10 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
11 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
12 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
13 5A86 - D7E C18 H17 Cl F3 N3 O2 S CCn1c2cc(c....
14 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 91W; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 91W 1 1
2 7ZU 0.617021 0.906977
3 VDX 0.614583 0.866667
4 BIV 0.604167 0.866667
5 TX5 0.597938 0.866667
6 FMV 0.59 0.955556
7 MC9 0.583333 0.863636
8 KH1 0.572816 0.77551
9 JC1 0.57 0.77551
10 EB1 0.563107 0.844444
11 TEJ 0.558824 0.891304
12 6VH 0.53271 0.764706
13 ICJ 0.523364 0.847826
14 M7E 0.504505 0.65
15 COV 0.495238 0.893617
16 0CO 0.495238 0.893617
17 ZNE 0.491228 0.727273
18 VDP 0.434109 0.640625
19 MVD 0.427273 0.866667
20 ZYD 0.415094 0.866667
21 VDY 0.415094 0.8
22 C33 0.408696 0.847826
23 YS3 0.4 0.886364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5E7V; Ligand: M7E; Similar sites found: 107
This union binding pocket(no: 1) in the query (biounit: 5e7v.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SBR VIB 0.03732 0.40436 None
2 1XZ3 ICF 0.03233 0.40725 0.574713
3 5B25 4QJ 0.01635 0.40758 1.66667
4 3B6C SDN 0.01492 0.42564 1.7094
5 3KV5 OGA 0.03019 0.40999 2
6 2WT9 NIO 0.03383 0.40795 2.12766
7 3A76 SPD 0.02387 0.41645 2.27273
8 4V3I ASP LEU THR ARG PRO 0.02598 0.418 2.33463
9 3TL1 JRO 0.03217 0.40783 2.51572
10 5J32 IPM 0.009255 0.43791 2.66667
11 2RH1 CAU 0.01635 0.40089 2.66667
12 2WTN FER 0.007919 0.43546 2.78884
13 4MRP GSH 0.008782 0.43329 3
14 2GBB CIT 0.0321 0.4039 3.20513
15 5T7I LAT NAG GAL 0.02521 0.41381 3.22581
16 3B99 U51 0.002952 0.44782 3.33333
17 1J78 OLA 0.02928 0.41666 3.33333
18 3AHQ FAD 0.008244 0.402 3.33333
19 3PXP MYR 0.01324 0.40195 3.42466
20 4P3H 25G 0.00643 0.41612 3.62694
21 5DCH 1YO 0.02495 0.41728 3.64583
22 1QY8 RDI 0.008641 0.41722 3.71747
23 3V78 ET 0.009378 0.42313 3.84615
24 1KYZ FER 0.02207 0.41865 4
25 2YOO K2B 0.008317 0.41107 4
26 3A51 VDY 0.0197 0.4072 4
27 4RW3 SHV 0.03513 0.40481 4
28 3NJQ NJQ 0.01255 0.40957 4.14508
29 4HBM 0Y7 0.00988 0.41448 4.16667
30 5LX6 78P 0.04253 0.4013 4.18848
31 2V95 HCY 0.02954 0.41033 4.33333
32 5K53 STE 0.007383 0.41014 4.33333
33 3HP9 CF1 0.04216 0.40795 4.33333
34 3U1T MLI 0.04824 0.40186 4.33333
35 4OUE IPT 0.04084 0.40307 4.66667
36 3R9V DXC 0.04493 0.40228 4.8951
37 5K1F IMP 0.03779 0.40517 5
38 4OAS 2SW 0.01875 0.40471 5.20833
39 2B4B B33 0.04269 0.40394 5.26316
40 5A7C 5D4 0.02339 0.42046 5.30973
41 5HCN DAO 0.02861 0.41056 5.36398
42 2ALG DAO 0.03576 0.40667 5.43478
43 5I8T LAC 0.03198 0.40796 5.58659
44 3GXO MQA 0.01555 0.42029 5.66667
45 4KWD JF2 0.003978 0.40941 5.66667
46 1YC4 43P 0.005329 0.43521 5.68182
47 2CB8 MYA 0.04111 0.40508 5.74713
48 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.01473 0.43355 5.85774
49 3GWN FAD 0.01046 0.40344 6.14035
50 4UHL VFV 0.00815 0.40516 6.66667
51 4P6C RES 0.01969 0.40367 7.56302
52 2HHP FLC 0.0004029 0.47762 7.66667
53 5FPN KYD 0.003498 0.46563 8.33333
54 4JYM KKN 0.03966 0.40968 8.51852
55 1XVB 3BR 0.01235 0.42122 10
56 2PCU PHE ASN ARG PRO VAL 0.01506 0.421 11
57 3KP6 SAL 0.001756 0.47774 11.2583
58 3DBX PLM 0.021 0.40583 12.1212
59 5C9J DAO 0.02776 0.40338 12.1212
60 1ECM TSA 0.01214 0.42586 12.844
61 5OCA 9QZ 0.01855 0.43694 12.9032
62 2OMN IPH 0.02656 0.40552 12.9032
63 3UP3 XCA 0.0006423 0.44534 13.9918
64 1TV5 N8E 0.006094 0.4564 17.3333
65 1YYE 196 0.00003827 0.53389 22.0149
66 2BJ4 OHT 0.00006042 0.50219 22.619
67 3BQD DAY 0.0003302 0.41631 23.5294
68 1U3R 338 0.00001205 0.54487 24.4813
69 3GYT DL4 0.00004858 0.49199 26.6393
70 5HCV 60R 0.00002178 0.52171 28.7938
71 2HJ3 FAD 0.00765 0.40635 28.8
72 2A3I C0R 0.00002978 0.51054 29.249
73 5X8Q 82R 0.0001129 0.48105 29.845
74 1G2N EPH 0.001026 0.43688 31.8182
75 1FBY REA 0.0005192 0.44918 33.4728
76 3B1M KRC 0.008108 0.40526 34.2756
77 4QJR PIZ 0.003575 0.40843 34.2857
78 1ZDT PEF 0.0005693 0.43712 34.8548
79 1YOK P6L 0.0003993 0.41218 35.1562
80 1YUC EPH 0.00151 0.42662 35.2941
81 3H0A 9RA 0.0001616 0.48812 35.6618
82 3G9E RO7 0.00009845 0.46616 35.7934
83 1HG4 LPP 0.001445 0.42118 35.8423
84 1YMT DR9 0.00294 0.40075 36.5854
85 5UNJ RJW 0.0007505 0.46707 36.7347
86 1ZDU P3A 0.002122 0.41753 36.7347
87 3GZ9 D32 0.00009728 0.42085 37.1747
88 1YP0 PEF 0.004549 0.41297 37.2385
89 3FS1 MYR 0.0007222 0.46785 37.3913
90 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.0498 0.40015 37.3913
91 1NQ7 ARL 0.0001796 0.48134 39.3443
92 3KDU NKS 0.000371 0.45917 40
93 2C91 TLA 0.02497 0.41277 40
94 3FEI CTM 0.003968 0.41242 40
95 1N83 CLR 0.00001182 0.51265 40.3704
96 2LBD REA 0.0001063 0.47369 41.9476
97 1XAP TTB 0.00009342 0.49384 42.3221
98 3DCT 064 0.0000002256 0.58285 44.6809
99 3OKI OKI 0.00006446 0.42231 45.0644
100 5ICK FEZ 0.000001466 0.57995 45.8515
101 3RUU 37G 0.0000006049 0.54906 45.8515
102 4D1J DGJ 0.01771 0.42082 46.6667
103 4OIV XX9 0.000153 0.41503 46.9027
104 1DKF BMS 0.00003931 0.50047 47.234
105 1DKF OLA 0.001342 0.4598 47.234
106 1FCZ 156 0.0001261 0.47476 47.6596
107 4DK7 0KS 0.00000008191 0.63629 49.3927
Feedback