Receptor
PDB id Resolution Class Description Source Keywords
5LGA 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BXL0124, A ANALOG OF VITAMIN D DANIO RERIO VITAMIN D NUCLEAR RECEPTOR AGONIST GEMINI TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BX GEMINI ANALOG OF VITAMIN D. J. STEROID BIOCHEM. MOL. V. 173 69 2017 BIOL.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VH A:501;
Valid;
none;
ic50 = 0.23 nM
602.648 C32 H40 F6 O4 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LGA 2.5 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BXL0124, A ANALOG OF VITAMIN D DANIO RERIO VITAMIN D NUCLEAR RECEPTOR AGONIST GEMINI TRANSCRIPTION
Ref.: STRUCTURAL ANALYSIS AND BIOLOGICAL ACTIVITIES OF BX GEMINI ANALOG OF VITAMIN D. J. STEROID BIOCHEM. MOL. V. 173 69 2017 BIOL.
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4FHH ic50 = 35 nM 0U3 C27 H39 N O5 CCC(CC)(c1....
2 4IA1 - BIV C32 H54 O4 C[C@]12CCC....
3 3O1E - H97 C31 H44 F6 O4 C[C@]12CCC....
4 4FHI ic50 = 100 nM 0S4 C27 H39 N O5 CCC(CC)(c1....
5 3O1D - G72 C31 H44 F6 O4 C[C@]12CCC....
6 5LGA ic50 = 0.23 nM 6VH C32 H40 F6 O4 C[C@]12CCC....
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: 6VH; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 6VH 1 1
2 TX5 0.697917 0.87234
3 BIV 0.653061 0.833333
4 VDX 0.567308 0.833333
5 7ZU 0.553398 0.829787
6 G72 0.545455 0.9375
7 KH1 0.545455 0.75
8 H97 0.545455 0.9375
9 JC1 0.542056 0.75
10 91W 0.53271 0.764706
11 FMV 0.53211 0.735849
12 MC9 0.52381 0.791667
13 EB1 0.522523 0.8125
14 TEJ 0.504505 0.75
15 ICJ 0.5 0.816327
16 M7E 0.483051 0.634921
17 0CO 0.473214 0.754717
18 COV 0.473214 0.754717
19 ZNE 0.471074 0.65
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LGA; Ligand: 6VH; Similar sites found: 117
This union binding pocket(no: 1) in the query (biounit: 5lga.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.00278 0.46039 None
2 1SBR VIB 0.02835 0.41641 None
3 4UCC ZKW 0.04357 0.40853 0.858369
4 3SQP 3J8 0.03405 0.41213 1.67364
5 3B6C SDN 0.01771 0.42751 1.7094
6 3KV5 OGA 0.009141 0.447 2
7 1JNQ EGT 0.008781 0.41946 2.33333
8 4V3I ASP LEU THR ARG PRO 0.02214 0.42822 2.33463
9 5J32 IPM 0.008609 0.44649 2.66667
10 5K8S CMP 0.01211 0.41288 2.7027
11 4DOO DAO 0.01538 0.40799 2.92683
12 2VWA PTY 0.007341 0.45033 2.9703
13 4MRP GSH 0.02783 0.42386 3
14 5EUD 5S6 0.01847 0.40745 3
15 3FWN 6PG 0.01534 0.40195 3
16 1J78 VDY 0.01292 0.43041 3.33333
17 3RDE OYP 0.008958 0.40946 3.33333
18 3G4Q MCH 0.02164 0.41092 3.42466
19 1N13 AG2 0.03265 0.41473 3.53982
20 2QQD AG2 0.03372 0.4123 3.57143
21 5DCH 1YO 0.04365 0.40612 3.64583
22 3R3V FAH 0.03062 0.41607 3.66667
23 1QY8 RDI 0.01639 0.40995 3.71747
24 1H0A I3P 0.04728 0.40649 3.79747
25 3V78 ET 0.01069 0.42634 3.84615
26 4RW3 SHV 0.01984 0.43198 4
27 1KYZ FER 0.02839 0.41829 4
28 4JX1 CAH 0.03702 0.40008 4
29 1G27 BB1 0.01793 0.40485 4.16667
30 3HP9 CF1 0.01929 0.42836 4.33333
31 3TDC 0EU 0.02081 0.42507 4.33333
32 5K53 STE 0.008735 0.41301 4.33333
33 4URN NOV 0.0314 0.41525 4.44444
34 4UY1 TJM 0.01073 0.43033 4.58015
35 4GBD MCF 0.008706 0.41001 4.58515
36 1A05 IPM 0.009434 0.44414 4.66667
37 4X8D AVI 0.007279 0.43693 4.66667
38 4OUE IPT 0.0309 0.41842 4.66667
39 5V4R MGT 0.007719 0.45566 4.93827
40 5U5G 7VD 0.02866 0.41615 5.08475
41 1PZ4 PLM 0.01424 0.41289 5.17241
42 4OAS 2SW 0.02856 0.40147 5.20833
43 3ZO7 K6H 0.03229 0.40934 5.31915
44 3IHG VAK 0.02176 0.40401 5.33333
45 4B1X LAB 0.0483 0.4 5.33333
46 2JHP GUN 0.02572 0.4228 5.66667
47 1YC4 43P 0.004491 0.44522 5.68182
48 2CB8 MYA 0.03394 0.41522 5.74713
49 2BYC FMN 0.02926 0.40095 5.83942
50 4ZXA H8N 0.01711 0.42397 6
51 3ZJQ NCA 0.04756 0.40321 6.66667
52 3ER9 3AT 0.008119 0.42462 6.73401
53 3GL0 HXX 0.03266 0.40188 6.87679
54 3P9T TCL 0.02444 0.4119 7.30594
55 1YRX FMN 0.01712 0.40904 7.43802
56 4Q86 AMP 0.02437 0.40488 8.66667
57 1DQE BOM 0.009403 0.41156 8.75912
58 1OPB RET 0.01411 0.4066 8.95522
59 2BMB PMM 0.02421 0.40846 9
60 4RQL SNE 0.04063 0.40403 9
61 1VPD TLA 0.01944 0.42101 9.36455
62 5UC9 MYR 0.01732 0.42369 10.177
63 4NG2 OHN 0.01641 0.40062 10.8696
64 3KP6 SAL 0.0006317 0.50825 11.2583
65 4INW 1EY 0.01771 0.40511 11.4286
66 1X0P FAD 0.02623 0.4033 11.8881
67 5UGW GSH 0.009261 0.41716 12
68 2GTE VA 0.003585 0.42069 12.0968
69 3DBX PLM 0.001242 0.47313 12.1212
70 1ECM TSA 0.01512 0.42679 12.844
71 5OCA 9QZ 0.02609 0.43136 12.9032
72 4ORM ORO 0.007599 0.40542 12.9676
73 4ORM 2V6 0.007599 0.40542 12.9676
74 4ORM FMN 0.007599 0.40542 12.9676
75 3UP3 XCA 0.0001502 0.41402 13.9918
76 1Y75 NAG 0.04621 0.40103 15.2542
77 1TV5 N8E 0.0002123 0.54316 17.3333
78 1TV5 A26 0.01248 0.42695 17.3333
79 1YYE 196 0.00002091 0.4065 22.0149
80 2BJ4 OHT 0.00006624 0.5084 22.619
81 3BQD DAY 0.0001893 0.40517 23.5294
82 1U3R 338 0.00001031 0.55667 24.4813
83 3GYT DL4 0.00001498 0.52179 26.6393
84 5HCV 60R 0.000005998 0.5553 28.7938
85 2HJ3 FAD 0.007718 0.41233 28.8
86 2A3I C0R 0.000009183 0.54136 29.249
87 5X8Q 82R 0.0001649 0.40132 29.845
88 1G2N EPH 0.001646 0.43508 31.8182
89 1FBY REA 0.0002248 0.40629 33.4728
90 3B1M KRC 0.01064 0.40615 34.2756
91 2P4Y C03 0.0001023 0.40371 35.0181
92 1YOK P6L 0.0003159 0.43435 35.1562
93 1YUC EPH 0.0006868 0.40063 35.2941
94 3H0A 9RA 0.0001281 0.40317 35.6618
95 3G9E RO7 0.00006509 0.45491 35.7934
96 1HG4 LPP 0.003046 0.4149 35.8423
97 5UNJ RJW 0.0008113 0.4725 36.7347
98 1ZDU P3A 0.004173 0.41211 36.7347
99 3GZ9 D32 0.00008007 0.43816 37.1747
100 1YP0 PEF 0.0016 0.43899 37.2385
101 2QE4 JJ3 0.00006497 0.47619 38.3064
102 1NQ7 ARL 0.0002438 0.48296 39.3443
103 1N83 CLR 0.00001855 0.44131 40.3704
104 2LBD REA 0.00002565 0.44422 41.9476
105 1XAP TTB 0.00008574 0.40978 42.3221
106 3DCT 064 0.0000002977 0.588 44.6809
107 3OKI OKI 0.00009282 0.43144 45.0644
108 5ICK FEZ 0.0000007122 0.60378 45.8515
109 3RUU 37G 0.0000004267 0.51225 45.8515
110 3KDU NKS 0.0006863 0.43441 46.1538
111 3FEI CTM 0.002949 0.42431 46.1538
112 5B25 4QJ 0.01171 0.42057 46.1538
113 4OIV XX9 0.0002709 0.42058 46.9027
114 1DKF BMS 0.00003137 0.51289 47.234
115 1DKF OLA 0.001367 0.46623 47.234
116 1FCZ 156 0.0000756 0.49193 47.6596
117 4DK7 0KS 0.00000006533 0.65135 49.3927
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