Receptor
PDB id Resolution Class Description Source Keywords
4DK7 2.45 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF LXR LIGAND BINDING DOMAIN IN COMPLEX WI AGONIST 1 HOMO SAPIENS LIGAND BINDING DOMAIN NUCLEAR HORMONE RECEPTOR TRANSCRIPTIPEPTIDE-AGONIST COMPLEX
Ref.: DISCOVERY OF A NEW BINDING MODE FOR A SERIES OF LIV RECEPTOR AGONISTS. BIOORG.MED.CHEM.LETT. V. 22 2407 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0KS A:501;
C:501;
Valid;
Valid;
none;
none;
ic50 = 0.02 uM
413.335 C16 H13 F6 N O3 S CN(c1...
ACT A:502;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CA A:503;
A:504;
A:505;
A:506;
A:507;
C:502;
C:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DK7 2.45 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF LXR LIGAND BINDING DOMAIN IN COMPLEX WI AGONIST 1 HOMO SAPIENS LIGAND BINDING DOMAIN NUCLEAR HORMONE RECEPTOR TRANSCRIPTIPEPTIDE-AGONIST COMPLEX
Ref.: DISCOVERY OF A NEW BINDING MODE FOR A SERIES OF LIV RECEPTOR AGONISTS. BIOORG.MED.CHEM.LETT. V. 22 2407 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
2 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4DK7 ic50 = 0.02 uM 0KS C16 H13 F6 N O3 S CN(c1ccc(c....
2 3L0E ic50 = 10 nM G58 C25 H23 Cl F N3 O4 S2 Cn1cc(nc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0KS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0KS 1 1
2 444 0.551724 0.886792
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DK7; Ligand: 0KS; Similar sites found: 141
This union binding pocket(no: 1) in the query (biounit: 4dk7.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MBG FAD 0.01001 0.40331 None
2 4F4P 0SB 0.02036 0.41615 0.809717
3 3CTY FAD 0.017 0.41238 1.61943
4 2XXP DSL 0.04419 0.4055 2.02429
5 4B7P 9UN 0.01454 0.41562 2.17391
6 1BGQ RDC 0.005839 0.41521 2.22222
7 3R1V AZB 0.004888 0.41562 2.3622
8 5DEY 59T 0.01073 0.42601 2.42915
9 3D9F FAD 0.02537 0.40868 2.42915
10 3D9F N6C 0.02537 0.40868 2.42915
11 5TUX ECH 0.01415 0.40655 2.42915
12 5A8E XTK 0.001116 0.44222 2.83401
13 1QNF FAD 0.003302 0.42774 2.83401
14 1QNF HDF 0.009509 0.42774 2.83401
15 5HGR 45D 0.0113 0.41106 2.83401
16 5UI2 EQ3 0.01274 0.40753 2.83401
17 1EWF PC1 0.02325 0.40151 3.23887
18 4M73 SAH 0.02057 0.40111 3.23887
19 2QZT PLM 0.003438 0.42695 3.6036
20 3G5D 1N1 0.01097 0.42707 3.64372
21 5EOB 5QQ 0.01948 0.41426 3.64372
22 2J07 FAD 0.02622 0.40651 3.64372
23 2J07 HDF 0.02622 0.40651 3.64372
24 3PVT 3HC 0.01998 0.4027 3.64372
25 3LLI FAD 0.01149 0.40205 3.64372
26 5N87 N66 0.01895 0.40068 3.64372
27 4CDN FO1 0.01942 0.41204 4.04858
28 4CDN FAD 0.007388 0.41204 4.04858
29 1DNP FAD 0.003567 0.42477 4.45344
30 3GYT DL4 0.001304 0.43925 4.5082
31 4LY9 S6P 0.01022 0.4229 4.8583
32 4LY9 1YY 0.01065 0.4229 4.8583
33 1YC4 43P 0.001304 0.40836 4.8583
34 4KWD JF2 0.009783 0.40227 4.8583
35 4PGK Y69 0.005808 0.42978 4.91803
36 1XVB BHL 0.005604 0.42948 5.26316
37 1OLM VTQ 0.008796 0.40725 5.26316
38 3D78 NBB 0.01128 0.41109 5.88235
39 2Q2Y MKR 0.01988 0.4028 6.07287
40 2Q2Y ADP 0.02085 0.4028 6.07287
41 3E85 BSU 0.01391 0.41104 6.96203
42 4OPC PGT 0.04297 0.41997 7.69231
43 5CSD ACD 0.0159 0.40832 8.1761
44 4WVO 3UZ 0.003204 0.42685 10.1215
45 5C2H 4PX 0.02201 0.40073 10.1215
46 4LSJ LSJ 0.00001396 0.52116 10.9312
47 5UFS 1TA 0.00009311 0.48752 10.9312
48 1NHZ 486 0.0001317 0.48095 10.9312
49 1DQE BOM 0.007545 0.40061 10.9489
50 2WCJ M21 0.007105 0.40522 12.0567
51 4OAR 2S0 0.000002969 0.54771 12.1457
52 1SR7 MOF 0.00002754 0.52615 12.1457
53 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.01441 0.42807 15.1515
54 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.01188 0.40657 15.1515
55 3L9R L9R 0.01242 0.40805 16.3265
56 3L9R L9Q 0.01674 0.40208 16.3265
57 2Q1H AS4 0.00009831 0.47971 16.5992
58 4X6F 3XU 0.01845 0.40529 17.1429
59 3QUZ QUV 0.01815 0.415 17.1717
60 3G08 FEE 0.03728 0.40122 17.1717
61 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.003368 0.43978 18
62 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.006487 0.43228 18
63 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.01304 0.41612 18
64 5U98 1KX 0.006046 0.44258 18.1818
65 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.02219 0.40516 18.1818
66 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.006254 0.42513 18.3673
67 5L2J 6UL 0.01798 0.42269 18.3673
68 5L2J 70E 0.0225 0.41906 18.3673
69 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.01355 0.4063 18.5567
70 2AX9 BHM 0.00002449 0.54057 23.4818
71 3V49 PK0 0.000009234 0.5359 23.4818
72 3RY9 1CA 0.00006253 0.48216 25.1012
73 3OLL EST 0.00001974 0.49782 25.4167
74 2YJD YJD 0.000108 0.46785 25.4167
75 4J24 EST 0.00005542 0.4675 25.4167
76 4J26 EST 0.00006524 0.46447 25.4167
77 5L7G 6QE 0.0000204 0.51633 28.3401
78 4UDB CV7 0.00004328 0.50629 28.3401
79 1G2N EPH 0.001492 0.43668 29.9242
80 1YMT DR9 0.0009396 0.4522 30.8943
81 1YP0 PEF 0.002431 0.42561 31.3808
82 5IXK 6EW 0.0006791 0.44583 31.5789
83 4ZOM 4Q3 0.0005821 0.43547 32
84 1YUC EPH 0.001571 0.43741 32.7935
85 5UNJ RJW 0.001743 0.41744 33.0612
86 1FBY REA 0.0009448 0.4454 33.4728
87 4QJR PIZ 0.0007284 0.45388 33.8776
88 4POJ 2VP 0.001314 0.4391 34.632
89 4M8E 29V 0.001435 0.43563 34.632
90 3FUR Z12 0.00002668 0.5452 36.0324
91 4MGB XDH 0.000004829 0.52943 36.0324
92 2P4Y C03 0.0001304 0.51687 36.0324
93 4MGD 27N 0.000014 0.49818 36.0324
94 4MG7 27H 0.00004694 0.48752 36.0324
95 1FM9 570 0.0001978 0.48578 36.0324
96 5DXE EST 0.00003286 0.48195 36.0324
97 1RDT 570 0.0001792 0.47904 36.0324
98 2QA8 GEN 0.0000413 0.47759 36.0324
99 5HYR EST 0.00004868 0.47733 36.0324
100 5TWO 7MV 0.0001325 0.47648 36.0324
101 4TUZ 36J 0.00003911 0.47418 36.0324
102 4MG8 27J 0.00006176 0.47241 36.0324
103 2QZO KN1 0.0001499 0.47186 36.0324
104 3ET3 ET1 0.0001786 0.47088 36.0324
105 5DX3 EST 0.00006133 0.46512 36.0324
106 5DXG EST 0.0001174 0.45277 36.0324
107 1HG4 LPP 0.002783 0.42959 36.0324
108 4MG9 27K 0.0001745 0.42323 36.0324
109 1RDT L79 0.003178 0.41686 36.0324
110 4TV1 36M 0.0003411 0.41617 36.0324
111 1FM9 9CR 0.006308 0.40398 36.0324
112 3GZ9 D32 0.0000301 0.53504 36.4372
113 2QE4 JJ3 0.0002172 0.50726 36.4372
114 5AAV GW5 0.0002703 0.50552 36.4372
115 5APJ 76E 0.0001995 0.484 36.8421
116 5APK 76E 0.0009353 0.45229 36.9811
117 4WPF 3SN 0.002859 0.42253 37.1212
118 1PZL MYR 0.00475 0.40375 37.9747
119 2BJ4 OHT 0.00007772 0.48649 38.8664
120 3FS1 MYR 0.003564 0.40509 39.1304
121 3SP6 IL2 0.00004158 0.49575 39.2713
122 2NPA MMB 0.0002408 0.46743 39.2713
123 5NTW 98N 0.001058 0.45288 39.6761
124 1N83 CLR 0.001385 0.43983 40.8907
125 4S15 4D8 0.002958 0.42009 40.8907
126 1NRL SRL 0.000004565 0.53965 41.2955
127 1DB1 VDX 0.00000007051 0.64578 42.915
128 3JZB 4HY 0.0002843 0.47545 43.7247
129 1N46 PFA 0.0003085 0.47044 43.7247
130 2LBD REA 0.000004234 0.55085 44.5344
131 5GIC DLC 0.000006877 0.54977 44.9393
132 3VRV YSD 0.0000001751 0.65135 45.3441
133 2O4J VD4 0.0000003589 0.60297 45.3441
134 3KMZ EQO 0.00001219 0.53473 45.3441
135 1XAP TTB 0.00001138 0.52251 45.3441
136 5K13 6Q7 0.0001081 0.48254 45.5285
137 1FCZ 156 0.000003054 0.55479 46.383
138 1DKF BMS 0.00001826 0.51843 47.234
139 5LGA 6VH 0.00000006533 0.65135 49.3927
140 5E7V M7E 0.00000008191 0.63629 49.3927
141 4Q0A 4OA 0.0005287 0.44836 49.3927
142 2E2R 2OH 0.0001069 0.50398 50
143 4KBS PX2 0.006158 0.41957 50
Pocket No.: 2; Query (leader) PDB : 4DK7; Ligand: 0KS; 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: 4dk7.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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