Receptor
PDB id Resolution Class Description Source Keywords
5X8Q 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE MUTANT HUMAN ROR GAMMA LIGAND BINDI WITH ROCKOGENIN. HOMO SAPIENS INHIBITOR TERNARY COMPLEX NUCLEAR RECEPTOR TRANSFERASE-IHCOMPLEX
Ref.: TERNARY COMPLEX OF HUMAN ROR GAMMA LIGAND-BINDING D INVERSE AGONIST AND SMRT PEPTIDE SHOWS A UNIQUE MEC COREPRESSOR RECRUITMENT GENES CELLS V. 22 535 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
82R E:9000;
C:9000;
A:9000;
G:9000;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
432.636 C27 H44 O4 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5X8Q 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE MUTANT HUMAN ROR GAMMA LIGAND BINDI WITH ROCKOGENIN. HOMO SAPIENS INHIBITOR TERNARY COMPLEX NUCLEAR RECEPTOR TRANSFERASE-IHCOMPLEX
Ref.: TERNARY COMPLEX OF HUMAN ROR GAMMA LIGAND-BINDING D INVERSE AGONIST AND SMRT PEPTIDE SHOWS A UNIQUE MEC COREPRESSOR RECRUITMENT GENES CELLS V. 22 535 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5X8Q - 82R C27 H44 O4 C[C@@H]1CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5X8Q - 82R C27 H44 O4 C[C@@H]1CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5X8Q - 82R C27 H44 O4 C[C@@H]1CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 82R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 82R 1 1
2 DXC 0.425743 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 5x8q.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DOO DAO 0.01071 0.40068 0.97561
2 4UBS DIF 0.004101 0.45351 1.55039
3 1SZO CAX 0.0209 0.41109 1.55642
4 4UYG 73B 0.03356 0.40048 1.91083
5 3R9V DXC 0.005732 0.44201 1.93798
6 1VRP IOM 0.01228 0.41685 3.48837
7 1U6R IOM 0.01282 0.41554 3.48837
8 2VDY HCY 0.032 0.40253 3.48837
9 3HP9 CF1 0.03661 0.40089 4.26357
10 2GBB CIT 0.0194 0.4112 4.48718
11 4O4Z N2O 0.01639 0.41946 4.54545
12 3ZH4 FLC 0.01058 0.42367 5.03876
13 2WPF FAD 0.04421 0.40807 5.03876
14 2WPF WPF 0.04505 0.40807 5.03876
15 4X8D AVI 0.0194 0.40354 5.03876
16 3DTU DXC 0.02362 0.40579 5.81395
17 3T50 FMN 0.008625 0.40153 6.25
18 3TL1 JRO 0.02965 0.4016 6.28931
19 5GQX GLC GLC GLC 0.01492 0.40533 8.52713
20 5MWE TCE 0.003563 0.4493 8.57143
21 5OCA 9QZ 0.02114 0.42058 9.52381
22 3ANY 2A3 0.01613 0.41162 10.0775
23 5DXG EST 0.01787 0.40088 10.4651
24 4MG8 27J 0.007829 0.41412 10.5882
25 4ONT SIA GAL BGC 0.012 0.41923 14.7287
26 4A7W GTP 0.01026 0.43351 15.4167
27 5HCV 60R 0.005159 0.40465 20.6226
28 5DX3 EST 0.01774 0.40103 20.9302
29 4MG9 27K 0.01633 0.41509 21.1765
30 4TUZ 36J 0.01175 0.40964 21.1765
31 4MGA 27L 0.03034 0.40131 21.1765
32 4MGD 27N 0.01548 0.40023 21.1765
33 5FQK 6NT 0.01944 0.41288 22.7273
34 4J26 EST 0.01696 0.40197 22.9167
35 2YJD YJD 0.01279 0.40058 22.9167
36 1ECM TSA 0.006586 0.43061 25.6881
37 1LOX RS7 0.009835 0.40581 27.2727
38 5VRH PLM 0.03106 0.40571 27.2727
39 2R40 20E 0.0002969 0.4418 27.3764
40 2W3L DRO 0.03322 0.40002 27.7778
41 3KFC 61X 0.000682 0.40381 29.249
42 5E7V M7E 0.0001129 0.48105 29.845
43 4Q0A 4OA 0.0004248 0.45873 29.845
44 5LGA 6VH 0.0001649 0.40132 29.845
45 2O4J VD4 0.0001669 0.43584 32.5581
46 5GIC DLC 0.0001283 0.42797 33.6
47 4UCC ZKW 0.03572 0.40507 36.3636
48 5VZ0 2BA 0.0256 0.40081 36.3636
49 3KDU NKS 0.002025 0.44729 36.4341
50 3SP6 IL2 0.008598 0.40159 36.4341
51 3FUR Z12 0.00001739 0.53783 39.5349
52 3H0A D30 0.0004137 0.45389 39.5349
53 2HFP NSI 0.001105 0.42282 39.5349
54 3G9E RO7 0.0000401 0.50674 40.6977
55 3FAL REA 0.008676 0.41203 40.6977
56 2PRG BRL 0.008007 0.40634 40.6977
57 4MRP GSH 0.02496 0.41947 40.9091
58 1T0S BML 0.04725 0.40664 40.9091
Pocket No.: 2; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 5x8q.bio4) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EJW PAV 0.021 0.40019 2.71318
2 1ZEI CRS 0.008968 0.42331 13.2075
3 3T95 PAV 0.02476 0.40075 31.8182
4 1M13 HYF 0.008293 0.41369 41.0853
Pocket No.: 3; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found: 10
This union binding pocket(no: 3) in the query (biounit: 5x8q.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.03776 0.40425 None
2 5CAD PCA 0.01789 0.40561 1.93798
3 3KYQ DPV 0.01986 0.40384 2.01005
4 3MA0 XYP 0.02368 0.40168 3.10078
5 3G08 FEE 0.04402 0.40036 3.87597
6 5DXE EST 0.01044 0.40114 10.4651
7 1H6H PIB 0.03814 0.40908 12.5874
8 3V49 PK0 0.01111 0.40308 12.7907
9 1XZ3 ICF 0.04581 0.40565 13.6364
10 3UUD EST 0.009359 0.40331 21.5139
Pocket No.: 4; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found: 8
This union binding pocket(no: 4) in the query (biounit: 5x8q.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WUR O4B 0.0252 0.40479 None
2 2JK0 ASP 0.02366 0.4066 2.71318
3 5HCN DAO 0.02375 0.40168 5.03876
4 4WOE 3S5 0.03432 0.40838 10.0775
5 2JFZ DGL 0.0278 0.41082 10.1961
6 4TV1 36M 0.02101 0.40442 10.757
7 4YSX E23 0.02466 0.40085 40.9091
8 4DM8 REA 0.002949 0.40081 46.8992
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