Receptor
PDB id Resolution Class Description Source Keywords
1NRL 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH AN SRC-1 COACTIVATOR PEPTIDE AND SR12813 HOMO SAPIENS NUCLEAR RECEPTOR COACTIVATOR PXR XENOBIOTIC SRC-1 LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: COACTIVATOR BINDING PROMOTES THE SPECIFIC INTERACTION BETWEEN LIGAND AND THE PREGNANE X RECEPTOR J.MOL.BIOL. V. 331 815 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SRL A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
504.534 C24 H42 O7 P2 CCOP(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NRL 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE HUMAN PXR-LBD IN COMPLEX WITH AN SRC-1 COACTIVATOR PEPTIDE AND SR12813 HOMO SAPIENS NUCLEAR RECEPTOR COACTIVATOR PXR XENOBIOTIC SRC-1 LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: COACTIVATOR BINDING PROMOTES THE SPECIFIC INTERACTION BETWEEN LIGAND AND THE PREGNANE X RECEPTOR J.MOL.BIOL. V. 331 815 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1NRL - SRL C24 H42 O7 P2 CCOP(=O)(C....
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: SRL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SRL 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 1nrl.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N1X 8HH 0.00002105 0.60546 None
2 3GXO MQA 0.02049 0.40247 2.71003
3 3W54 RNB 0.004506 0.42177 2.8481
4 1J78 OLA 0.003877 0.45735 3.16456
5 3D9F FAD 0.01411 0.41803 3.16456
6 2P1C GG3 0.007145 0.41077 3.16456
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03602 0.40593 3.40136
8 5DCH 1YO 0.007428 0.43268 3.64583
9 5V4R MGT 0.0162 0.41703 3.7037
10 5BVT PAM 0.005869 0.40198 3.73134
11 1EWF PC1 0.004262 0.43258 3.79747
12 4M73 M72 0.01236 0.40937 3.85757
13 2WT9 NIO 0.02622 0.40298 4.68085
14 1TV5 N8E 0.004434 0.44582 5.06329
15 1NF8 BOG 0.0007621 0.49191 5.7971
16 2QZT PLM 0.002053 0.43323 6.30631
17 4DXJ IPE 0.01409 0.40019 6.32911
18 1BZL GCG 0.03569 0.40916 6.64557
19 4WGF HX2 0.007314 0.43904 6.82927
20 2CB8 MYA 0.01338 0.42007 6.89655
21 4RW3 TDA 0.0237 0.42678 8
22 5L2J 6UL 0.01916 0.41844 8.16327
23 5L2J 70E 0.02028 0.41844 8.16327
24 5CHR 4NC 0.02585 0.40253 8.75912
25 5HZ9 5M8 0.01079 0.40058 11.8519
26 5EOB 5QQ 0.01276 0.42009 12
27 5EW0 3C7 0.01635 0.41176 13.2479
28 3A8H TAY 0.006461 0.43886 14.6226
29 5L7G 6QE 0.0007774 0.44311 15.4098
30 4UDB CV7 0.001411 0.40891 17.2794
31 1YYE 196 0.0008633 0.42176 18.2836
32 2I0G I0G 0.003733 0.44368 19.0661
33 1YRO UDP 0.02536 0.40258 20
34 1U3R 338 0.002596 0.42452 20.332
35 1NHZ 486 0.001405 0.43211 21.4286
36 5G5W R8C 0.001261 0.40185 21.4286
37 1SR7 MOF 0.0001088 0.49419 23.166
38 4OAR 2S0 0.00003487 0.49616 23.2558
39 4E2J MOF 0.0004942 0.43527 23.6
40 4LSJ LSJ 0.0007454 0.44195 23.6434
41 3GN8 DEX 0.003128 0.41356 23.6948
42 5UFS 1TA 0.002357 0.40836 23.7903
43 4P6X HCY 0.002365 0.4187 23.9216
44 1M2Z BOG 0.003916 0.46002 24.1245
45 1M2Z DEX 0.0009551 0.43536 24.1245
46 3BQD DAY 0.00597 0.40346 24.3137
47 5HCV 60R 0.0005898 0.44422 24.9027
48 4P6W MOF 0.0003532 0.44094 25
49 2A3I C0R 0.0007045 0.44299 25.2964
50 3RY9 1CA 0.002926 0.42222 26
51 3V49 PK0 0.0002073 0.47159 27.0677
52 2Q1H AS4 0.004001 0.40567 27.2
53 2AX9 BHM 0.000889 0.46374 28.125
54 3KDU NKS 0.00002547 0.54303 32
55 3SP6 IL2 0.000009664 0.51234 32
56 3R9V DXC 0.003847 0.44775 32
57 3FEI CTM 0.0001804 0.44566 32
58 1T27 PCW 0.0155 0.40869 32
59 3SHZ 5CO 0.01431 0.40611 32
60 1N46 PFA 0.009464 0.40123 35.6589
61 3KMZ EQO 0.001491 0.43778 35.7143
62 2VWA PTY 0.01671 0.42214 36
63 4S15 4D8 0.002354 0.41267 36.7188
64 3FUR Z12 0.001222 0.46266 36.7647
65 5TWO 7MV 0.0003923 0.45171 36.7647
66 3G9E RO7 0.0003685 0.47352 36.9004
67 5K13 6Q7 0.00446 0.40886 38.6179
68 3L0E G58 0.00005124 0.50172 38.7352
69 3FAL LO2 0.0000009717 0.58525 40.6015
70 3KFC 61X 0.000003053 0.56498 41.1067
71 4DK7 0KS 0.000004565 0.53965 41.2955
72 4ZOM 4Q3 0.00109 0.48344 43.1111
73 5OCA 9QZ 0.008814 0.43801 44
74 3DCT 064 0.00006036 0.49477 44.2553
75 5ICK FEZ 0.0001119 0.47965 45.4148
76 3RUU 37G 0.00002928 0.45247 45.4148
Pocket No.: 2; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1nrl.bio3) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1nrl.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NRL; Ligand: SRL; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 1nrl.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3OQJ 3CX 0.01956 0.40601 2.33463
2 3Q8G PEE 0.02312 0.41136 2.53165
3 4F4P 0SB 0.03806 0.40279 2.9304
4 4M73 SAH 0.008894 0.41804 3.85757
5 4DXJ 0M9 0.008288 0.41114 6.32911
6 5U98 1KX 0.02401 0.4133 9.09091
7 3WYJ H78 0.003996 0.45488 13.0435
8 4RC8 STE 0.007121 0.40518 13.5135
9 5LX9 OLB 0.01013 0.40364 24
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