Receptor
PDB id Resolution Class Description Source Keywords
1PQ9 2.1 Å NON-ENZYME: SIGNAL_HORMONE HUMAN LXR BETA HORMONE RECEPTOR COMPLEXED WITH T0901317 COMP HOMO SAPIENS LXRB+T0901317 SPLIT TRANSCRIPTION REGULATION
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF THE LIVER X RECE REVEALS A FLEXIBLE LIGAND-BINDING POCKET THAT CAN ACCOMMODATE FUNDAMENTALLY DIFFERENT LIGANDS. J.BIOL.CHEM. V. 278 38821 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
44B A:1501;
B:2501;
C:3501;
D:4501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
341.173 C11 H8 F9 N O c1cc(...
BNS A:1500;
B:2500;
C:3500;
D:4500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
158.175 C6 H6 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KFC 2.4 Å NON-ENZYME: SIGNAL_HORMONE COMPLEX STRUCTURE OF LXR WITH AN AGONIST HOMO SAPIENS NUCLEAR RECEPTOR LXR LIVER X RECEPTOR LXR AGONIST LXR LIDNA-BINDING METAL-BINDING NUCLEUS RECEPTOR TRANSCRIPTIOTRANSCRIPTION REGULATION ZINC-FINGER
Ref.: 4-(3-ARYLOXYARYL)QUINOLINE SULFONES ARE POTENT LIVE RECEPTOR AGONISTS. BIOORG.MED.CHEM.LETT. V. 20 209 2010
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
2 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
3 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
4 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
5 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
6 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
7 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
2 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
3 1UPV - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
4 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
5 1UPW - 444 C17 H12 F9 N O3 S c1ccc(cc1)....
6 5JY3 Ki = 12 nM 6OX C29 H28 Cl2 F2 N2 O4 S CC(C)(c1cn....
7 3KFC ic50 = 2.8 nM 61X C23 H16 F3 N O3 S CS(=O)(=O)....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 3A3Z - 2MV C29 H46 O4 C[C@H]1[C@....
2 1IE8 - KH1 C29 H48 O4 CCC(CC)(CC....
3 3AUR - CA9 C27 H42 O3 C[C@H]1[C@....
4 3KPZ - ZNE C28 H41 N O3 S C[C@H](CCC....
5 1TXI - TX5 C27 H40 O3 C[C@H](CC#....
6 1DB1 Kd = 0.55 nM VDX C27 H44 O3 C[C@H](CCC....
7 4G2I - 0VQ C25 H26 F6 O3 CC/C(=CC=C....
8 3CS6 - 0CO C28 H44 O4 C[C@]12CCC....
9 3AZ2 - DS3 C30 H44 O5 CCC(CC)(c1....
10 3AZ3 - DS6 C31 H46 O5 CCC(CC)(c1....
11 1PQ9 - BNS C6 H6 O3 S c1ccc(cc1)....
12 4RAK Ki = 14 nM 652 C28 H29 Cl N2 O3 S CC(C)(c1cc....
13 1PQ6 - 965 C33 H31 Cl F3 N O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 44B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 44B 1 1
Ligand no: 2; Ligand: BNS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BNS 1 1
2 FB2 0.521739 0.65
3 A09 0.464286 0.622222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KFC; Ligand: 61X; Similar sites found: 137
This union binding pocket(no: 1) in the query (biounit: 3kfc.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.03996 0.43628 None
2 4RJD TFP 0.01393 0.4325 None
3 4F4S EFO 0.04336 0.40423 None
4 3NJQ NJQ 0.02033 0.40324 1.03627
5 2HKA C3S 0.01103 0.40614 1.53846
6 1SDW IYT 0.02361 0.40683 1.58103
7 4MRP GSH 0.01077 0.44976 1.97628
8 5CKS GAL 0.04776 0.40449 1.97628
9 3PD6 PMP 0.032 0.40019 1.97628
10 3U3U EAH 0.005541 0.42291 2.14592
11 4URN NOV 0.02796 0.41458 2.22222
12 1QY8 RDI 0.001718 0.45434 2.37154
13 4RW3 SHV 0.0243 0.4212 2.37154
14 4WOE 3S5 0.02115 0.4161 2.37154
15 1LQY BB2 0.01389 0.40783 2.71739
16 4V3I ASP LEU THR ARG PRO 0.02421 0.42278 2.7668
17 1A05 IPM 0.04579 0.40476 2.7668
18 3KV4 OGA 0.04774 0.40358 2.7668
19 5XNA SHV 0.02302 0.42518 2.89855
20 3KYQ DPV 0.03587 0.40871 3.01508
21 2VPN 4CS 0.01971 0.42438 3.16206
22 5CQG 55C 0.02684 0.41972 3.16206
23 4ZOW CLM 0.01483 0.40036 3.16206
24 2VPE ALA ARG THR MLY GLN THR ALA 0.01449 0.41028 3.1746
25 5T7I LAT NAG GAL 0.04504 0.40483 3.22581
26 3KP6 SAL 0.02297 0.42424 3.31126
27 5K52 OCD 0.005977 0.41486 3.55731
28 4URG C2E 0.03391 0.41348 3.59281
29 3AQT RCO 0.04363 0.40395 3.67347
30 3TL1 JRO 0.01356 0.43153 3.77358
31 2HHP FLC 0.00005204 0.57012 3.95257
32 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01212 0.4489 4.34783
33 3TDC 0EU 0.0005615 0.42622 4.34783
34 5HCN DAO 0.02154 0.42071 4.34783
35 3B00 16A 0.03704 0.40041 4.34783
36 2V57 PRL 0.02361 0.42308 4.73684
37 1DTL BEP 0.02602 0.40471 4.96894
38 5CX8 TG6 0.02525 0.4163 5.13834
39 4ZO3 C6L 0.03092 0.40094 5.13834
40 1G27 BB1 0.01711 0.40358 5.35714
41 4ZW9 BGC 0.01822 0.4023 5.40541
42 4ZW9 GLC 0.01822 0.4023 5.40541
43 1XVB 3BR 0.006899 0.43781 5.5336
44 1SZO CAX 0.03848 0.40805 5.5336
45 4DR9 BB2 0.0216 0.40528 5.72917
46 4UYG 73B 0.02611 0.41619 5.73248
47 4B1X LAB 0.02219 0.41581 5.92885
48 4UBS DIF 0.03086 0.41341 5.92885
49 3BPX SAL 0.01499 0.43099 6.08108
50 2F6U CIT 0.03868 0.40693 7.26496
51 4X8D AVI 0.01807 0.42821 7.50988
52 3JUQ AJD 0.006742 0.40954 7.56757
53 3JUQ AKD 0.006079 0.40855 7.56757
54 3B6C SDN 0.008163 0.44334 7.69231
55 1L0I PSR 0.008059 0.4352 7.69231
56 5J32 IPM 0.01037 0.43912 7.90514
57 3PMA SCR 0.006776 0.43879 7.90514
58 2JHP GUN 0.02293 0.42043 7.90514
59 2XCM ADP 0.009586 0.42252 8.10811
60 3GWN FAD 0.01041 0.40726 8.77193
61 1NVM OXL 0.02991 0.41397 9.09091
62 5BRP PNG 0.03191 0.40558 9.09091
63 1ZOY UQ1 0.04403 0.40415 9.28571
64 4OKD GLC GLC GLC 0.03016 0.41693 9.48617
65 4OQR 2UO 0.02046 0.40995 9.48617
66 5V49 MET 0.04185 0.40124 9.48617
67 2HJ3 FAD 0.01264 0.40056 9.6
68 2Z77 HE7 0.01322 0.4026 10.0719
69 4IBF 1D5 0.007906 0.42659 10.0775
70 1TV5 N8E 0.001744 0.47919 11.0672
71 3BQD DAY 0.00002157 0.4391 11.0672
72 4YSX E23 0.01448 0.43 11.1702
73 4WX0 HXD 0.01392 0.4111 11.8577
74 3UP3 XCA 0.0002549 0.46665 12.3457
75 5OCA 9QZ 0.008587 0.45567 12.605
76 5UGW GSH 0.0452 0.40648 13.1429
77 5K53 STE 0.01259 0.40356 13.834
78 3GYT DL4 0.00001644 0.51683 17.2131
79 5N8V KZZ 0.02033 0.4178 17.3913
80 4B1Y LAB 0.02823 0.4103 18.75
81 3ZCB ATP 0.02591 0.4014 19.3548
82 1NF8 BOG 0.000238 0.53425 19.8068
83 2CB8 MYA 0.01627 0.43077 20.6897
84 5HCV 60R 0.00001086 0.5404 27.668
85 2A3I C0R 0.00002267 0.44186 27.668
86 1YMT DR9 0.0007155 0.41075 32.5203
87 1YP0 PEF 0.001371 0.4393 33.0544
88 1YUC EPH 0.001147 0.43575 33.5968
89 1YYE 196 0.00001194 0.41992 33.5968
90 5UNJ RJW 0.0007869 0.47045 34.6939
91 1ZDU P3A 0.001369 0.42938 34.6939
92 1FBY REA 0.000216 0.46968 35.1464
93 4QJR PIZ 0.0007752 0.43943 35.5102
94 3G9E RO7 0.000006321 0.50007 35.9684
95 2PRG BRL 0.0000903 0.40373 35.9684
96 1ZDT PEF 0.0004952 0.44396 36.0996
97 4M8E 29V 0.0001596 0.47941 36.3636
98 4POJ 2VP 0.000134 0.42574 36.3636
99 2QZO KN1 0.00004571 0.42108 36.3636
100 2QA8 GEN 0.00001968 0.41512 36.3636
101 3UUA 0CZ 0.000009093 0.58412 36.6534
102 3UU7 2OH 0.00005529 0.55919 36.6534
103 3UUD EST 0.000005868 0.42839 36.6534
104 3B1M KRC 0.0007677 0.45391 36.7589
105 4HEE 14R 0.001142 0.45017 36.7589
106 1FM9 570 0.0001117 0.44602 36.7589
107 3ET3 ET1 0.00005433 0.41908 36.7589
108 3H0A 9RA 0.0001707 0.40887 36.8421
109 1YOK P6L 0.00008749 0.46083 37.1094
110 1N4H REA 0.00004025 0.43727 38.3399
111 2I0G I0G 0.0002973 0.45582 38.7352
112 2P54 735 0.00004655 0.4891 39.1304
113 3FEI CTM 0.0005281 0.45332 39.1304
114 1K7L 544 0.0008015 0.43884 39.1304
115 3ET1 ET1 0.0000103 0.42779 39.1304
116 1PZL MYR 0.0002536 0.48874 39.2405
117 2E2R 2OH 0.00008132 0.46057 39.3443
118 1NQ7 ARL 0.0002608 0.4788 39.7541
119 4WPF 3SN 0.000134 0.48266 39.9209
120 2BJ4 OHT 0.00002143 0.4363 40.0794
121 3FS1 MYR 0.0001402 0.40008 40.4348
122 1U3R 338 0.000004509 0.57004 40.6639
123 1NRL SRL 0.000003053 0.56498 41.1067
124 5A86 D7E 0.002287 0.46737 41.1067
125 1N83 CLR 0.000147 0.42283 41.1067
126 1XIU REA 0.0002563 0.48852 41.3043
127 3BEJ MUF 0.0000000648 0.52344 45.7983
128 3KMR EQN 0.0000001266 0.63421 45.8498
129 4DM8 REA 0.0000001052 0.61598 45.8498
130 3DCT 064 0.0000001177 0.52706 46.383
131 3OKI OKI 0.00001893 0.44605 47.2103
132 4OIV XX9 0.00002897 0.44738 47.3451
133 5ICK FEZ 0.0000005619 0.60475 48.0349
134 3RUU 37G 0.0000001361 0.58055 48.0349
135 1FCZ 156 0.0000001774 0.51798 48.0851
136 1DKF BMS 0.0000006594 0.58175 48.9362
137 1DKF OLA 0.000332 0.49344 48.9362
Pocket No.: 2; Query (leader) PDB : 3KFC; Ligand: 61X; 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: 3kfc.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KFC; Ligand: 61X; Similar sites found: 64
This union binding pocket(no: 3) in the query (biounit: 3kfc.bio2) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RET SAL 0.01373 0.4125 None
2 3KO0 TFP 0.04202 0.40592 None
3 4HBM 0Y7 0.01168 0.40568 None
4 4CZ1 VNJ 0.03489 0.40575 1.43541
5 5LE1 6UW 0.02169 0.41197 1.97628
6 4BPZ GLC BGC BGC 0.03067 0.40612 1.97628
7 4DOL PLM 0.0114 0.4094 2.30415
8 4C6H HE2 0.01205 0.43185 2.37154
9 2WDA L42 0.03587 0.40929 2.37154
10 1RL4 BL5 0.01436 0.40427 2.37154
11 1IGW PYR 0.04489 0.40366 2.37154
12 5CAD PCA 0.02535 0.41118 2.55102
13 3K60 ADP 0.04112 0.40326 2.69058
14 3LXI CAM 0.04773 0.40085 2.7668
15 1WKL ADP 0.02266 0.41719 2.91971
16 4JE5 PMP 0.02673 0.40542 3.16206
17 5Y3N 8MF 0.03218 0.4013 3.16206
18 5E58 CPZ 0.04351 0.41107 3.55731
19 4RQL SNE 0.02499 0.41078 3.55731
20 3R3V FAH 0.03264 0.41009 3.55731
21 2Q8H TF4 0.02889 0.4088 3.55731
22 5U5G 7VD 0.03276 0.40859 3.55731
23 1VBJ CIT 0.02278 0.4135 3.95257
24 2VWA PTY 0.01378 0.43461 3.9604
25 1RTW MP5 0.03116 0.40976 4.09091
26 2X1L MET 0.03668 0.40619 4.34783
27 5BU3 4W9 0.009313 0.40394 4.34783
28 2WTN FER 0.008124 0.43619 4.38247
29 5F74 AMP 0.04483 0.40123 4.47154
30 2BP1 FLC 0.04561 0.40888 4.74308
31 1GVE CIT 0.0376 0.40766 4.74308
32 3BF8 MLA 0.03854 0.40187 4.74308
33 1S17 GNR 0.009713 0.40932 5
34 4IHL 1F5 0.01358 0.42039 5.10638
35 5AZC PGT 0.0169 0.40673 5.13834
36 1PZ4 PLM 0.021 0.40023 5.17241
37 3EYK EYK 0.04668 0.41414 5.23256
38 1KWK GAL 0.02571 0.41426 5.92885
39 4B1V LAB 0.02446 0.40739 5.92885
40 3IA4 MTX 0.02636 0.40213 6.17284
41 5OO5 UUA 0.01889 0.40242 6.45161
42 3E3U NVC 0.02247 0.40211 6.59898
43 5VRH OLB 0.03364 0.41109 6.71937
44 5N17 8FK 0.03897 0.40208 7.24638
45 1YRX FMN 0.01201 0.41532 7.43802
46 5N1X 8HH 0.005125 0.42453 7.62712
47 2AOU CQA 0.03424 0.40361 7.90514
48 1AUA BOG 0.04009 0.40385 8.69565
49 2QJY UQ2 0.04671 0.40076 8.69565
50 2EG5 XTS 0.00868 0.42608 9.09091
51 1D6Z HY1 0.04345 0.40138 9.09091
52 4L6T GAL NGA GAL BGC SIA 0.02994 0.40667 9.82143
53 2Z77 NCA 0.04392 0.40171 10.0719
54 4ORM FMN 0.01247 0.40493 11.0672
55 4ORM 2V6 0.01247 0.40493 11.0672
56 4ORM ORO 0.01247 0.40493 11.0672
57 5V4R MGT 0.009739 0.44745 11.1111
58 3EE4 MYR 0.0004182 0.40309 11.8577
59 4K7O EKZ 0.03909 0.40246 20.2381
60 2QQC AG2 0.0456 0.4031 20.7547
61 5X8Q 82R 0.000682 0.40381 29.249
62 1G2N EPH 0.0004994 0.40907 32.8063
63 1FM9 9CR 0.0001293 0.42051 36.7589
64 1HG4 LPP 0.0008769 0.41143 36.7589
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