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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 291 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 247 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 (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
12 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
13 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
14 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
15 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
16 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
17 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
18 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
19 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
20 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
21 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
22 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
23 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
24 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
25 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
26 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
27 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
28 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
29 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
30 1N83 - CLR C27 H46 O CC(C)CCC[C....
31 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
32 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
33 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
34 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
35 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 HC2 0.58427 0.921053
6 HCD 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 with APoc: 185
This union binding pocket(no: 1) in the query (biounit: 1n83.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4V1F BQ1 None
2 2CB8 MYA None
3 2V95 HCY 1.34771
4 4QM9 CYS 1.7341
5 4DE3 DN8 1.90114
6 4DDY DN6 1.90114
7 4V3I ASP LEU THR ARG PRO 1.94553
8 3KO0 TFP 1.9802
9 1Q7E MET 2.22222
10 6DIO CIT 2.22222
11 5CX6 CDP 2.22222
12 4MRP GSH 2.22222
13 3O01 DXC 2.27273
14 1YC4 43P 2.27273
15 4DOO DAO 2.43902
16 4OKD GLC GLC GLC 2.59259
17 4BIX ADP 2.59259
18 5FUS DAO 2.59259
19 5AZC PGT 2.59259
20 6CEP OXM 2.59259
21 5UC4 83S 2.72727
22 2HHP FLC 2.96296
23 5CQG 55C 2.96296
24 3HP9 CF1 2.96296
25 3KFF XBT 3.08642
26 3KFF ZBT 3.08642
27 5N26 CPT 3.2967
28 1TV5 N8E 3.33333
29 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.7037
30 1RL4 BL5 3.7234
31 3TL1 JRO 3.77358
32 2JHP GUN 4.07407
33 1T0S BML 4.07407
34 5LX9 OLB 4.07407
35 5K52 OCD 4.15094
36 5N8V KZZ 4.34783
37 5IUY BOG 4.41501
38 3NB0 G6P 4.44444
39 2RH1 CLR 4.44444
40 3RMK BML 4.44444
41 3AQT RCO 4.4898
42 3NJQ NJQ 4.66321
43 4EKQ NPO 4.81283
44 3I9U DTU 4.94297
45 2W9S TOP 4.96894
46 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.02092
47 6C0B PAM 5.12821
48 1ZZ7 S0H 5.18518
49 2VVM PRO 5.18518
50 1NF8 BOG 5.31401
51 6A56 LAT 5.4878
52 1ECM TSA 5.50459
53 2YLD CMO 5.51181
54 1JU4 BEZ 5.55556
55 2YFB SIN 5.55556
56 3W54 RNB 5.55556
57 6FK6 DOK 5.55556
58 2GBB CIT 5.76923
59 5G5W R8C 5.92593
60 1NHZ 486 5.92593
61 4RW3 SHV 5.96026
62 4RW3 PLM 5.96026
63 2D5X L35 6.16438
64 2GJ5 VD3 6.17284
65 4LSJ LSJ 6.20155
66 1M2Z BOG 6.22568
67 1M2Z DEX 6.22568
68 3R9V DXC 6.2963
69 6D28 NEC 6.2963
70 6BVI EC4 6.58683
71 4N6H EJ4 6.66667
72 5K53 STE 6.66667
73 5OSW DIU 6.66667
74 2O1V ADP 6.66667
75 5E70 RCD 6.66667
76 1EYQ NAR 6.75676
77 2BHW NEX 6.89655
78 5YX4 HCC 6.89655
79 2BHW XAT 6.89655
80 5N1Q COM 7.03704
81 5T63 ALA ALA ALA ALA 7.03704
82 4A7W GTP 7.5
83 3SZB I1E 7.77778
84 1HBK MYR 7.86517
85 4F4S EFO 7.89474
86 5C1M OLC 8
87 4G86 BNT 8.14815
88 2Q4G CIT 8.52713
89 3ZJX BOG 8.88889
90 1ZPD CIT 9.62963
91 4E2J MOF 10
92 3GN8 DEX 10.0402
93 5UFS 1TA 10.0806
94 5LWY OLB 10.2804
95 3OID TCL 10.4651
96 5L7G 6QE 11.1111
97 5UC1 486 11.2613
98 5HCV 60R 11.284
99 2X5D PLP 11.4815
100 2BCG GER 11.6505
101 1SR7 MOF 11.9691
102 4OAR 2S0 12.0155
103 4P6X HCY 12.549
104 2XKO AKG 12.6126
105 2XHK AKG 12.6126
106 4P6W MOF 12.6984
107 3RY9 1CA 12.8
108 5ZCO CHD 13.0435
109 5W97 CHD 13.0435
110 5Z84 CHD 13.0435
111 3RV5 DXC 13.4831
112 6CB2 OLC 14.6758
113 5EEH P9P 14.8148
114 5ZQ4 AMP 15.3846
115 2QZT PLM 16.2162
116 4RJD TFP 18.1818
117 5OCA 9QZ 18.254
118 1XVB 3BR 18.8235
119 4OGQ 7PH 19.5349
120 1ZEI CRS 20.7547
121 2WOR 2AN 22
122 2XN3 ID8 25
123 2I0G I0G 28.0156
124 2XN5 FUN 28.5714
125 1D1G MTX 28.5714
126 3OLL EST 30
127 4J26 EST 30
128 4J24 EST 30
129 2YJD YJD 30
130 5WGD EST 32.9502
131 5WGQ EST 32.9502
132 5DXE EST 32.9502
133 5DX3 EST 32.9502
134 5DXG EST 32.9502
135 5HYR EST 33.3333
136 4TUZ 36J 33.7255
137 4MGD 27N 33.7255
138 4MG7 27H 33.7255
139 4MG9 27K 33.7255
140 4MGB XDH 33.7255
141 4MGA 27L 33.7255
142 4MG8 27J 33.7255
143 3UUD EST 34.2629
144 4TV1 36M 34.2629
145 3UUA 0CZ 34.2629
146 3UU7 2OH 34.2629
147 1M13 HYF 34.8148
148 3KDU NKS 37.037
149 1K7L 544 37.037
150 3SP6 IL2 37.037
151 3VRV YSD 38.5185
152 2O4J VD4 38.5185
153 5XPL 8C9 38.5185
154 1N46 PFA 38.7597
155 3IPQ 965 39.2593
156 3ET1 ET1 39.2593
157 2PRG BRL 39.2593
158 5TWO 7MV 39.2593
159 3FEI CTM 39.2593
160 3JZB 4HY 39.3258
161 3BEJ MUF 39.4958
162 3FAL REA 39.8496
163 3FAL LO2 39.8496
164 4UDB CV7 40
165 5MWY YNU 40
166 5LGA 6VH 40.3704
167 5E7V M7E 40.3704
168 4Q0A 4OA 40.3704
169 3OKI OKI 40.7725
170 4DK7 0KS 40.8907
171 5ICK FEZ 41.048
172 3RUU 37G 41.048
173 3KFC 61X 41.1067
174 3L0E G58 41.8972
175 6FX0 E9T 42.963
176 2R40 20E 43.985
177 3KMZ EQO 43.985
178 6A5Y 9CR 45.614
179 6A5Y 9R0 45.614
180 4OIV XX9 46.0177
181 1YYE 196 46.1538
182 1U3R 338 46.1538
183 3BQD DAY 46.1538
184 4DM8 REA 46.6667
185 1RDT L79 48.5185
186 3FUR Z12 50
187 3H0A 9RA 50
188 2A3I C0R 50
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