Receptor
PDB id Resolution Class Description Source Keywords
4S15 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ORPHAN NUCLEAR RECEPTOR RORALPHA LI BINDING DOMAIN IN COMPLEX WITH 4ALPHA-CABOXYL, 4BETA-METHYLZ YMOSTEROL (4ACD8) HOMO SAPIENS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: IDENTIFICATION OF NATURAL ROR GAMMA LIGANDS THAT RE THE DEVELOPMENT OF LYMPHOID CELLS. CELL METAB V. 21 286 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4D8 A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
442.674 C29 H46 O3 C[C@H...
GOL B:602;
A:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4S15 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ORPHAN NUCLEAR RECEPTOR RORALPHA LI BINDING DOMAIN IN COMPLEX WITH 4ALPHA-CABOXYL, 4BETA-METHYLZ YMOSTEROL (4ACD8) HOMO SAPIENS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: IDENTIFICATION OF NATURAL ROR GAMMA LIGANDS THAT RE THE DEVELOPMENT OF LYMPHOID CELLS. CELL METAB V. 21 286 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
2 5NTN - 98H C30 H46 O3 C[C@H](CC/....
3 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
4 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4D8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4D8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S15; Ligand: 4D8; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 4s15.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 PLM 0.02565 0.43563 5.96026
2 4RW3 SHV 0.01273 0.42923 5.96026
3 3R9V DXC 0.0185 0.4141 6.64062
4 1OBB MAL 0.02858 0.4016 7.8125
5 1YMT DR9 0.002533 0.4257 8.13008
6 2WTN FER 0.02322 0.40139 8.36653
7 3KP6 SAL 0.001625 0.46282 8.60927
8 1YRO UDP 0.0229 0.40668 9.7561
9 5HCV 60R 0.001222 0.43281 11.3281
10 2O3Z AI7 0.03409 0.4076 12.8906
11 3UP3 XCA 0.004166 0.41024 14.8148
12 5OCA 9QZ 0.01869 0.42086 18.254
13 4QJR PIZ 0.002566 0.42241 20.4082
14 1ZDT PEF 0.001265 0.43712 26.556
15 2I0G I0G 0.006495 0.4292 28.125
16 2BJ4 OHT 0.001452 0.42125 31.3492
17 2QE4 JJ3 0.008716 0.4241 33.0645
18 2QZO KN1 0.003476 0.40279 33.5938
19 1YUC EPH 0.004198 0.41172 33.7255
20 4POJ 2VP 0.000458 0.4507 33.7662
21 4M8E 29V 0.0008277 0.43801 33.7662
22 1YOK P6L 0.002228 0.43739 33.9844
23 1PZL MYR 0.001803 0.41173 35.0211
24 5AAV GW5 0.01759 0.41213 35.3175
25 3FS1 MYR 0.001136 0.41545 36.087
26 1M13 HYF 0.0003106 0.46964 36.7188
27 1NRL SRL 0.002354 0.41267 36.7188
28 3ET1 ET1 0.001994 0.41308 38.6719
29 3FEI CTM 0.006982 0.40076 38.6719
30 1DB1 VDX 0.00002326 0.52037 39.0625
31 3KDU NKS 0.002038 0.45062 39.0625
32 3BEJ MUF 0.002529 0.41766 39.4958
33 3DCT 064 0.004641 0.40988 40
34 4DK7 0KS 0.002958 0.42009 40.8907
35 5ICK FEZ 0.004389 0.41263 41.048
36 3RUU 37G 0.005872 0.40996 41.048
37 3T03 3T0 0.0003489 0.43317 41.6667
38 1FM9 570 0.003137 0.4245 41.6667
39 2PRG BRL 0.001117 0.41879 41.6667
40 1FM9 9CR 0.002566 0.4124 41.6667
41 4HEE 14R 0.003536 0.40622 41.6667
42 3ET3 ET1 0.00264 0.41174 41.7969
43 2LBD REA 0.00141 0.43183 45.3125
44 3KMR EQN 0.001692 0.41497 45.7031
45 4OIV XX9 0.0002159 0.48618 46.0177
46 3GYT DL4 0.001356 0.43083 46.1538
47 3BQD DAY 0.002037 0.41976 46.1538
48 1U3R 338 0.002152 0.40781 46.1538
49 4DM8 REA 0.000448 0.44919 47.2656
50 1FCZ 156 0.002127 0.42257 49.3617
51 1DKF BMS 0.003977 0.4094 49.7872
52 3H0A 9RA 0.001165 0.4227 50
53 3H0A D30 0.003501 0.41818 50
54 2A3I C0R 0.002361 0.41708 50
Pocket No.: 2; Query (leader) PDB : 4S15; Ligand: 4D8; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 4s15.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UCC ZKW 0.03364 0.40329 None
2 4DOO DAO 0.003019 0.40605 2.43902
3 3QCQ 3Q0 0.02592 0.42062 2.73438
4 1SZO CAX 0.0149 0.41567 3.125
5 3KRR DQX 0.04306 0.40006 3.125
6 1TV5 N8E 0.03703 0.40501 3.51562
7 2ZCQ B65 0.0229 0.40169 3.90625
8 4JMO JAF 0.006215 0.42837 4.5
9 2GU8 796 0.006926 0.43344 5.07812
10 4J4H 1J1 0.02024 0.40752 5.07812
11 4J4H NAI 0.02024 0.40752 5.07812
12 3BKR PLM 0.0103 0.40514 16.6667
13 1FBY REA 0.008218 0.40085 32.636
14 5UNJ RJW 0.0008558 0.42176 35.102
15 3B1M KRC 0.005155 0.40618 41.6667
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