Receptor
PDB id Resolution Class Description Source Keywords
1N83 1.63 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN THE ORPHAN NUCLEAR HORMONE RECEPTOR ROR(ALPHA)-LBD AND CHOLESTEROL HOMO SAPIENS THREE-LAYERED ALPHA HELICAL SANDWICH RECEPTOR TRANSCRIPTION REGULATION NUCLEAR PROTEIN DNA BINDING LIPID BINDING PROTEIN
Ref.: X-RAY STRUCTURE OF HROR(ALPHA) LBD AT 1.63A: STRUCTURAL AND FUNCTIONAL DATA THAT CHOLESTEROL OR A CHOLESTEROL DERIVATIVE IS THE NATURAL LIGAND OF ROR(ALPHA) STRUCTURE V. 10 1697 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLR A:1000;
Valid;
none;
submit data
386.654 C27 H46 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N83 1.63 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN THE ORPHAN NUCLEAR HORMONE RECEPTOR ROR(ALPHA)-LBD AND CHOLESTEROL HOMO SAPIENS THREE-LAYERED ALPHA HELICAL SANDWICH RECEPTOR TRANSCRIPTION REGULATION NUCLEAR PROTEIN DNA BINDING LIPID BINDING PROTEIN
Ref.: X-RAY STRUCTURE OF HROR(ALPHA) LBD AT 1.63A: STRUCTURAL AND FUNCTIONAL DATA THAT CHOLESTEROL OR A CHOLESTEROL DERIVATIVE IS THE NATURAL LIGAND OF ROR(ALPHA) STRUCTURE V. 10 1697 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
2 1N83 - CLR C27 H46 O CC(C)CCC[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
2 1N83 - CLR C27 H46 O CC(C)CCC[C....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
12 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
13 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
14 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
15 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
16 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
17 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
18 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
19 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
20 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
21 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
22 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
23 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
24 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
25 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
26 1N83 - CLR C27 H46 O CC(C)CCC[C....
27 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
28 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
29 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
30 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HCD 0.58427 0.921053
6 HC2 0.58427 0.921053
7 5JK 0.573034 0.921053
8 HCR 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N83; Ligand: CLR; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 1n83.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CB8 MYA 0.01449 0.42328 None
2 4QM9 CYS 0.01899 0.41559 1.7341
3 4V3I ASP LEU THR ARG PRO 0.03738 0.40326 1.94553
4 3KO0 TFP 0.016 0.4148 1.9802
5 4MRP GSH 0.01609 0.40564 2.22222
6 4OKD GLC GLC GLC 0.01265 0.42923 2.59259
7 5FUS DAO 0.01618 0.406 2.59259
8 2HHP FLC 0.0007379 0.44717 2.96296
9 5CQG 55C 0.01519 0.42069 2.96296
10 3KFF XBT 0.03125 0.40331 3.08642
11 3KFF ZBT 0.03125 0.40331 3.08642
12 1TV5 N8E 0.01241 0.42438 3.33333
13 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02688 0.418 3.7037
14 1RL4 BL5 0.0004568 0.51449 3.7234
15 3TL1 JRO 0.03607 0.40001 3.77358
16 2JHP GUN 0.01355 0.43069 4.07407
17 5LX9 OLB 0.009453 0.41343 4.07407
18 5K52 OCD 0.00642 0.40389 4.15094
19 5N8V KZZ 0.02251 0.40662 4.34783
20 3I9U DTU 0.02464 0.41174 4.94297
21 1NF8 BOG 0.001523 0.48212 5.31401
22 1ECM TSA 0.005733 0.43689 5.50459
23 1JU4 BEZ 0.008417 0.4367 5.55556
24 5G5W R8C 0.001411 0.41186 5.92593
25 1NHZ 486 0.002225 0.40011 5.92593
26 4RW3 SHV 0.01416 0.42466 5.96026
27 4RW3 PLM 0.0461 0.40566 5.96026
28 1M2Z BOG 0.003643 0.47358 6.22568
29 1M2Z DEX 0.007455 0.40424 6.22568
30 3R9V DXC 0.0004317 0.48816 6.2963
31 1QY8 RDI 0.008245 0.4125 6.3197
32 4N6H EJ4 0.01966 0.4139 6.66667
33 5K53 STE 0.006434 0.40702 6.66667
34 5N1Q COM 0.01754 0.41437 7.03704
35 4A7W GTP 0.01401 0.42397 7.5
36 2Q4G CIT 0.02368 0.40965 8.52713
37 3ZJX BOG 0.02702 0.40786 8.88889
38 4E2J MOF 0.0007724 0.43912 10
39 3GN8 DEX 0.003066 0.42097 10.0402
40 5UFS 1TA 0.002994 0.41464 10.0806
41 5L7G 6QE 0.0008746 0.42264 11.1111
42 5HCV 60R 0.002403 0.42555 11.284
43 1SR7 MOF 0.001526 0.42926 11.9691
44 4OAR 2S0 0.003274 0.41973 12.0155
45 4P6X HCY 0.001865 0.427 12.549
46 2XKO AKG 0.01717 0.41895 12.6126
47 4P6W MOF 0.002707 0.41647 12.6984
48 3RY9 1CA 0.01237 0.40095 12.8
49 5L2J 70E 0.0228 0.40583 13.2653
50 5OCA 9QZ 0.008135 0.44953 18.254
51 1XVB 3BR 0.006001 0.43124 18.8235
52 2I0G I0G 0.008375 0.41562 28.0156
53 2XN5 FUN 0.009433 0.4215 28.5714
54 2YJD YJD 0.00124 0.45048 30
55 4J26 EST 0.005554 0.42851 30
56 3OLL EST 0.000701 0.40316 30
57 5DXE EST 0.001698 0.44865 32.9502
58 5DX3 EST 0.00661 0.42485 32.9502
59 5DXG EST 0.009522 0.41717 32.9502
60 5HYR EST 0.001651 0.44923 33.3333
61 4TUZ 36J 0.0004319 0.48206 33.7255
62 4MG8 27J 0.0003657 0.48009 33.7255
63 4MGD 27N 0.001164 0.45639 33.7255
64 4MGA 27L 0.00647 0.43568 33.7255
65 4TV1 36M 0.005706 0.44199 34.2629
66 3UUA 0CZ 0.006016 0.43119 34.2629
67 3UU7 2OH 0.01442 0.42097 34.2629
68 1M13 HYF 0.0006222 0.44533 34.8148
69 5GIC DLC 0.001417 0.42775 36.8
70 3KDU NKS 0.002623 0.43591 37.037
71 1K7L 544 0.003278 0.40238 37.037
72 3SP6 IL2 0.001959 0.40019 37.037
73 3VRV YSD 0.000009256 0.54243 38.5185
74 2O4J VD4 0.00008521 0.45709 38.5185
75 1N46 PFA 0.000785 0.43342 38.7597
76 3IPQ 965 0.00002058 0.46582 39.2593
77 5TWO 7MV 0.001666 0.43244 39.2593
78 3ET1 ET1 0.001178 0.40596 39.2593
79 3FEI CTM 0.004828 0.403 39.2593
80 3FAL REA 0.001215 0.45551 39.8496
81 3FAL LO2 0.00007628 0.44252 39.8496
82 4UDB CV7 0.0008089 0.43118 40
83 1XIU REA 0.003496 0.42579 40
84 5E7V M7E 0.00001182 0.51265 40.3704
85 4Q0A 4OA 0.00009138 0.49196 40.3704
86 5LGA 6VH 0.00001855 0.44131 40.3704
87 4DK7 0KS 0.001385 0.43983 40.8907
88 5ICK FEZ 0.003135 0.42416 41.048
89 3KFC 61X 0.000147 0.42283 41.1067
90 3L0E G58 0.0005403 0.44164 41.8972
91 2R40 20E 0.000279 0.44969 43.985
92 3KMZ EQO 0.004036 0.40629 43.985
93 1U3R 338 0.001784 0.43899 46.1538
94 3BQD DAY 0.002321 0.40187 46.1538
95 4DM8 REA 0.002547 0.41757 46.6667
96 1RDT L79 0.002205 0.42717 48.5185
97 3FUR Z12 0.0001023 0.49492 50
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