Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LI1 A:503;
A:505;
A:504;
A:502;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
639.13 C42 H86 O3 CC(C)...
OLC A:508;
A:506;
A:507;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
RET A:501;
Valid;
none;
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 1579 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 1312 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 1130 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
Ligand no: 1; Ligand: OLC; Similar ligands found: 74
No: Ligand ECFP6 Tc MDL keys Tc
1 OLC 1 1
2 OLB 1 1
3 MVC 0.958333 1
4 78N 0.9375 1
5 78M 0.9375 1
6 GYM 0.808511 0.969697
7 1QW 0.808511 0.969697
8 NKP 0.683333 0.688889
9 1AG 0.62069 1
10 PGW 0.597222 0.733333
11 D3D 0.597222 0.733333
12 DR9 0.589041 0.733333
13 PGV 0.589041 0.733333
14 P6L 0.581081 0.733333
15 S12 0.577465 0.627451
16 OZ2 0.573333 0.733333
17 PGM 0.571429 0.727273
18 D21 0.558824 0.652174
19 P3A 0.558442 0.733333
20 NKN 0.533333 0.666667
21 NKO 0.533333 0.666667
22 L2C 0.525424 0.828571
23 1EM 0.525424 0.828571
24 DDR 0.525424 0.828571
25 FAW 0.525424 0.828571
26 DGA 0.525424 0.828571
27 OLA 0.519231 0.617647
28 ELA 0.519231 0.617647
29 NER 0.519231 0.617647
30 L9Q 0.5 0.603774
31 LOP 0.5 0.603774
32 6OU 0.5 0.603774
33 PAM 0.490566 0.617647
34 VCA 0.490566 0.617647
35 ZPE 0.487179 0.603774
36 BQ9 0.486111 0.857143
37 MPG 0.483871 0.941176
38 TGL 0.482759 0.722222
39 LHG 0.472222 0.711111
40 PGT 0.472222 0.711111
41 1O2 0.46988 0.711111
42 LBR 0.469697 0.805556
43 B7N 0.469136 0.607843
44 PVC 0.46875 0.815789
45 3TF 0.464286 0.711111
46 RCL 0.453125 0.705882
47 2JT 0.446429 0.882353
48 G2A 0.446429 0.882353
49 GP7 0.435294 0.603774
50 2WA 0.432836 0.885714
51 2WM 0.432836 0.885714
52 3WM 0.432836 0.885714
53 1L2 0.428571 0.711111
54 PGK 0.426829 0.666667
55 6PH 0.426471 0.630435
56 LPP 0.426471 0.630435
57 7PH 0.426471 0.630435
58 F57 0.426471 0.630435
59 3PH 0.426471 0.630435
60 AGA 0.421053 0.711111
61 7P9 0.42029 0.630435
62 PX2 0.42029 0.608696
63 PX8 0.42029 0.608696
64 SPL 0.41791 0.608696
65 18C 0.41791 0.608696
66 16C 0.41791 0.608696
67 PEK 0.411765 0.603774
68 VA 0.40678 0.617647
69 GGD 0.40625 0.680851
70 PA8 0.405797 0.608696
71 8ND 0.405797 0.636364
72 CD4 0.405405 0.666667
73 CDL 0.4 0.622222
74 EIC 0.4 0.647059
Ligand no: 2; Ligand: RET; Similar ligands found: 12
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 45D 0.455882 0.714286
11 6KX 0.425926 0.952381
12 EQ3 0.404762 0.666667
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: 59
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 5LOF 70R 2.18341
18 5BYK A3P 2.62009
19 5BYK OAQ 2.62009
20 1ZDT PEF 3.05677
21 1ZDT PEF 3.05677
22 6SSQ 754 3.05677
23 4O4K 2PK 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 5TIV A3P 6.11354
45 3V49 PK0 6.55022
46 6CB2 OLC 6.9869
47 6GPV FMN 6.9869
48 6GPV LUM 6.9869
49 2XCG XCG 7.42358
50 2XCG XCG 7.42358
51 6T2W M9T 7.42358
52 2Z6C FMN 8.52713
53 2Z6C FMN 8.52713
54 2WKQ FMN 8.73362
55 1JAY F42 8.96226
56 6HIL MYR 11.9266
57 6HIL MYR 11.9266
58 6RHF FMN 13.2743
59 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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