Receptor
PDB id Resolution Class Description Source Keywords
7C6L 2.4 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BETA-GLYCOSIDES-BINDING PROTEIN (W177X) TRANSPORTER IN A CLOSED STATE BOUND TO CELLOTRIOSE (FORM II THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CONFORMATIONAL DYNAMICS SUBSTRATE-BINDING PROTEIN INDUCED-MECHANISM TWO-STEP LIGAND BINDING VENUS FLY-TRAP MECHANISBINDING PROTEIN
Ref.: CONFORMATIONAL TRAPPING OF A BETA-GLUCOSIDES-BINDIN UNVEILS THE SELECTIVE TWO-STEP LIGAND-BINDING MECHA ABC IMPORTERS. J.MOL.BIOL. V. 432 5711 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC SHD Z6H D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
PEG B:503;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
CL B:501;
A:503;
A:502;
A:501;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
CO2 B:502;
 Invalid;
 none;
 submit data
44.01 C O2 C(=O)...
NA A:504;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
EDO A:505;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7C68 2.05 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF BETA-GLYCOSIDES-BINDING PROTEIN OF ABC TRANSPORTER IN A CLOSED STATE BOUND TO CELLOTETRAOSE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CONFORMATIONAL DYNAMICS SUBSTRATE-BINDING PROTEIN INDUCED-MECHANISM TWO-STEP LIGAND BINDING VENUS FLY-TRAP MECHANISBINDING PROTEIN
Ref.: CONFORMATIONAL TRAPPING OF A BETA-GLUCOSIDES-BINDIN UNVEILS THE SELECTIVE TWO-STEP LIGAND-BINDING MECHA ABC IMPORTERS. J.MOL.BIOL. V. 432 5711 2020
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 7C6T Kd = 39.3 uM BGC BGC BGC n/a n/a
2 7C6M Kd = 26.9 uM BGC BGC BGC BGC n/a n/a
3 7C6L - GLC SHD Z6H n/a n/a
4 7C66 Kd = 0.13 uM GLC BGC n/a n/a
5 7C6R - BGC BGC BGC BGC BGC n/a n/a
6 7C6K Kd = 28.7 uM BGC BGC BGC n/a n/a
7 7C70 Kd = 16313.2 uM BGC BGC n/a n/a
8 7C6J - GLC BGC n/a n/a
9 7C6G Kd = 4385 uM BGC BGC n/a n/a
10 7C68 Kd = 0.13 uM BGC BGC BGC BGC n/a n/a
11 7C69 Kd = 5.4 uM BGC BGC n/a n/a
12 7C6N - FJO C3 H8 O4 C(CO)C(O)(....
13 7C6I Kd = 334 uM BGC BGC n/a n/a
14 7C6H Kd = 450 uM BGC BGC n/a n/a
15 7C67 Kd = 0.24 uM GLC BGC BGC n/a n/a
16 7C6W Kd = 51.8 uM BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC SHD Z6H; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC SHD Z6H; Similar ligands found: 9
No: Ligand Similarity coefficient
1 GLC SHD Z6H 1.0000
2 GLC BGC BGC 0.9569
3 BGC BGC BGC 0.9547
4 GCS GCS GCS 0.9369
5 BGC OXZ BGC 0.9251
6 GS1 GLC GS1 0.9238
7 BMA BMA BMA 0.8986
8 BMA BMA BGC 0.8831
9 SGC SGC BGC 0.8757
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7C68; Ligand: BGC BGC BGC BGC; 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: 7c68.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 7C68; Ligand: BGC BGC BGC BGC; 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: 7c68.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
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