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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 291 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 247 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 209 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 with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 5x8q.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1TUK PGM None
2 4DOO DAO 0.97561
3 4UBS DIF 1.55039
4 1SZO CAX 1.55642
5 1N13 AG2 1.76991
6 4UYG 73B 1.91083
7 3R9V DXC 1.93798
8 2OWZ CIT 1.93798
9 6FS8 E4Z 1.95122
10 1Z42 FMN 2.32558
11 1DTL BEP 2.48447
12 2BHW NEX 2.58621
13 5LX9 OLB 3.10078
14 1VRP IOM 3.48837
15 1U6R IOM 3.48837
16 5CX6 CDP 3.48837
17 2VDY HCY 3.48837
18 3NJQ NJQ 3.62694
19 1ZED PNP 4.26357
20 3HP9 CF1 4.26357
21 2GBB CIT 4.48718
22 4O4Z N2O 4.54545
23 2HZL PYR 4.65116
24 4F06 PHB 4.65116
25 5IUY BOG 4.65116
26 3T3Z 9PL 4.65116
27 5X20 AOT 4.65116
28 5W7B MYR 4.96454
29 3ZH4 FLC 5.03876
30 2WPF FAD 5.03876
31 2WPF WPF 5.03876
32 4X8D AVI 5.03876
33 3AQT RCO 5.30612
34 3NB0 G6P 5.42636
35 3GM5 CIT 5.66038
36 3GUZ PAF 5.68182
37 3DTU DXC 5.81395
38 3FXU TSU 5.81395
39 5C9J DAO 6.06061
40 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.20155
41 3T50 FMN 6.25
42 3TL1 JRO 6.28931
43 5GQX GLC GLC GLC 8.52713
44 5MWE TCE 8.57143
45 4V1F BQ1 9.30233
46 5OCA 9QZ 9.52381
47 3ANY 2A3 10.0775
48 5DXG EST 10.4651
49 4MG8 27J 10.5882
50 4TV1 36M 10.757
51 1ZEI CRS 13.2075
52 4P87 4NP 13.6364
53 5C1M OLC 13.6364
54 4V2O CLQ 14.6341
55 4ONT SIA GAL BGC 14.7287
56 4A7W GTP 15.4167
57 3O01 DXC 18.1818
58 5HCV 60R 20.6226
59 5DX3 EST 20.9302
60 4MG9 27K 21.1765
61 4TUZ 36J 21.1765
62 4MGA 27L 21.1765
63 4MGD 27N 21.1765
64 5FQK 6NT 22.7273
65 5E70 RCD 22.7273
66 4OGQ 7PH 22.7273
67 4J26 EST 22.9167
68 4J24 EST 22.9167
69 2YJD YJD 22.9167
70 1ECM TSA 25.6881
71 1LOX RS7 27.2727
72 5VRH PLM 27.2727
73 2R40 20E 27.3764
74 2W3L DRO 27.7778
75 3KFC 61X 29.249
76 5LGA 6VH 29.845
77 5E7V M7E 29.845
78 4Q0A 4OA 29.845
79 3BEJ MUF 30.2521
80 3RMK BML 31.8182
81 2O4J VD4 32.5581
82 5XPL 8C9 32.5581
83 6FX0 E9T 35.2713
84 3OKI OKI 35.7143
85 5YF9 NIO 36.3636
86 4UCC ZKW 36.3636
87 5VZ0 2BA 36.3636
88 3KDU NKS 36.4341
89 3FUR Z12 39.5349
90 3H0A D30 39.5349
91 2HFP NSI 39.5349
92 3G9E RO7 40.6977
93 3IPQ 965 40.6977
94 3FAL LO2 40.6977
95 3FAL REA 40.6977
96 1T0S BML 40.9091
97 4MRP GSH 40.9091
98 3L0E G58 41.502
Pocket No.: 2; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 5x8q.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6CB2 OLC 1.55039
2 3TFC PEP 2.71318
3 3EJW PAV 2.71318
4 3E3U NVC 3.04569
5 3LN0 52B 5.03876
6 5N26 CPT 6.04396
7 5ZKC 3C0 6.58915
8 5HYR EST 20.9302
9 3T95 PAV 31.8182
10 4OIV XX9 31.8584
11 3VRV YSD 32.5581
12 1N46 PFA 37.2093
13 4DM8 REA 46.8992
14 3KMZ EQO 46.8992
Pocket No.: 3; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found with APoc: 23
This union binding pocket(no: 3) in the query (biounit: 5x8q.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2VWA PTY None
2 4RYV ZEA 1.29032
3 5CAD PCA 1.93798
4 3KYQ DPV 2.01005
5 4Y9J UCC 3.10078
6 3MA0 XYP 3.10078
7 3G08 FEE 3.87597
8 2VQ5 HBA 6.20155
9 1W55 GPP 7.36434
10 5DXE EST 10.4651
11 4E70 N7I 11.6279
12 2QLX RM4 12.037
13 1H6H PIB 12.5874
14 3V49 PK0 12.7907
15 1XZ3 ICF 13.6364
16 5WGQ EST 20.9302
17 5WGD EST 20.9302
18 3UUD EST 21.5139
19 6DIO CIT 36.3636
20 3FEI CTM 36.4341
21 3SP6 IL2 36.4341
22 2PRG BRL 40.6977
23 1XVB BHL 40.9091
Pocket No.: 4; Query (leader) PDB : 5X8Q; Ligand: 82R; Similar sites found with APoc: 12
This union binding pocket(no: 4) in the query (biounit: 5x8q.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3RV5 DXC None
2 3WUR O4B None
3 4G86 BNT 2.32558
4 1Z41 FMN 2.32558
5 2JK0 ASP 2.71318
6 5HCN DAO 5.03876
7 1F0X FAD 5.03876
8 4WOE 3S5 10.0775
9 2JFZ 003 10.1961
10 2JFZ DGL 10.1961
11 1PZG A3D 31.8182
12 4YSX E23 40.9091
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