Receptor
PDB id Resolution Class Description Source Keywords
6rqo 2 Å NON-ENZYME: OTHER STEADY-STATE-SMX ACTIVATED STATE STRUCTURE OF BACTERIORHODOP HALOBACTERIUM SALINARUM (STRAIN ATCC 7JCM 11081 / NRC-1) RETINAL SERIAL CRYSTALLOGRAPHY TIME-RESOLVED CRYSTALLOGRAPSMX PROTON TRANSPORT
Ref.: PROTON UPTAKE MECHANISM IN BACTERIORHODOPSIN CAPTUR SERIAL SYNCHROTRON CRYSTALLOGRAPHY. SCIENCE V. 365 61 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RET A:501;
 Valid;
 Atoms found MORE than expected: % Diff = 1.905;
 submit data
284.436 C20 H28 O CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RQP 1.8 Å NON-ENZYME: OTHER STEADY-STATE-SMX DARK STATE STRUCTURE OF BACTERIORHODOPSIN HALOBACTERIUM SALINARUM NRC-1 RETINAL SERIAL CRYSTALLOGRAPHY TIME-RESOLVED TR-SMX PROTTRANSPORT
Ref.: PROTON UPTAKE MECHANISM IN BACTERIORHODOPSIN CAPTUR SERIAL SYNCHROTRON CRYSTALLOGRAPHY. SCIENCE V. 365 61 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6RQP - OLC C21 H40 O4 CCCCCCCCC=....
2 6RQO - RET C20 H28 O CC1=C(C(CC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3VI0 - SOG C14 H28 O5 S CCCCCCCCS[....
2 3VHZ - SOG C14 H28 O5 S CCCCCCCCS[....
3 6RQP - OLC C21 H40 O4 CCCCCCCCC=....
4 6RQO - RET C20 H28 O CC1=C(C(CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3VI0 - SOG C14 H28 O5 S CCCCCCCCS[....
2 3VHZ - SOG C14 H28 O5 S CCCCCCCCS[....
3 6RQP - OLC C21 H40 O4 CCCCCCCCC=....
4 6RQO - RET C20 H28 O CC1=C(C(CC....
5 2EI4 - 22B C50 H76 O4 CC(=C/C=C/....
6 2Z55 - 22B C50 H76 O4 CC(=C/C=C/....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RET; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 RET 1 1
2 BCR 0.811321 0.863636
3 AZE 0.75 0.904762
4 REA 0.704918 0.84
5 9CR 0.704918 0.84
6 RNE 0.688525 0.655172
7 RTL 0.688525 0.740741
8 ECH 0.647059 0.84
9 ETR 0.641791 0.636364
10 QVM 0.464789 0.642857
11 45D 0.455882 0.714286
12 6KX 0.425926 0.952381
13 EQ3 0.404762 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: RET; Similar ligands found: 8
No: Ligand Similarity coefficient
1 R12 0.9311
2 OXR 0.9213
3 R13 0.8939
4 C9G 0.8696
5 2RB 0.8657
6 BOG 0.8641
7 LGS 0.8561
8 4BE 0.8545
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6rqp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6rqp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6rqp.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6RQP; Ligand: RET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6rqp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6RQP; Ligand: RET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6rqp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6RQP; Ligand: RET; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6rqp.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: 58
This union binding pocket(no: 7) in the query (biounit: 6rqp.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
1 2PR5 FMN None
2 2PR5 FMN None
3 3KP6 SAL None
4 2PR5 FMN None
5 2PR5 FMN None
6 5OWC AYZ None
7 1L6O SER LEU LYS LEU MET THR THR VAL None
8 3KP6 SAL None
9 2I0G I0G 0.873362
10 4R38 RBF 1.31004
11 4R38 RBF 1.31004
12 4R38 RBF 1.31004
13 4R38 RBF 1.31004
14 4R38 RBF 1.31004
15 4R38 RBF 1.31004
16 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.18341
17 6UUX A3P 2.62009
18 6UUX QHM 2.62009
19 6X1Z UL1 3.05677
20 6X1Z UL1 3.05677
21 1ZDT PEF 3.05677
22 1ZDT PEF 3.05677
23 6SSQ 754 3.05677
24 4MGA 27L 3.05677
25 3EWK FAD 3.49345
26 3T50 FMN 3.90625
27 3T50 FMN 3.90625
28 3T50 FMN 3.90625
29 3T50 FMN 3.90625
30 3D78 NBB 4.20168
31 3D78 NBB 4.20168
32 3K9W 4PS 4.27807
33 3K9W ADE 4.27807
34 4V24 GYR 4.36681
35 2LBD REA 4.36681
36 2UXI G50 4.36681
37 1N9L FMN 4.58716
38 1N9L FMN 4.58716
39 1N9L FMN 4.58716
40 6GBV FMN 4.80349
41 4EES FMN 5.21739
42 2R40 20E 5.67686
43 2R40 20E 5.67686
44 3V49 PK0 6.55022
45 6CB2 OLC 6.9869
46 6GPV FMN 6.9869
47 6GPV LUM 6.9869
48 2XCG XCG 7.42358
49 2XCG XCG 7.42358
50 6T2W M9T 7.42358
51 2Z6C FMN 8.52713
52 2Z6C FMN 8.52713
53 2WKQ FMN 8.73362
54 1JAY F42 8.96226
55 6HIL MYR 11.9266
56 6HIL MYR 11.9266
57 6RHF FMN 13.2743
58 6RHF FMN 13.2743
Pocket No.: 8; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 6rqp.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 6rqp.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 6rqp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 6rqp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 6RQP; Ligand: OLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 6rqp.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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