Receptor
PDB id Resolution Class Description Source Keywords
6JAG 1.85 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ABC TRANSPORTER ALPHA-GLYCOSIDE-BINDING IN COMPLEX WITH SUCROSE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CARBOHYDRATE-BINDINGSITE ALPHA-GLYCOSIDE-BINDING PROTEIN LSELECTION MULTI-SUBSTRATE TRANSPORTER SUGAR REPLACEMENT FLY-TRAP MECHANISM SUGAR BINDING PROTEIN
Ref.: STRUCTURAL AND THERMODYNAMIC CORRELATION ILLUMINATE SELECTIVE TRANSPORT MECHANISM OF DISACCHARIDE ALPHA-GLYCOSIDES THROUGH ABC TRANSPORTER. FEBS J. V. 287 1576 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
CIT A:502;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
GLC FRU B:1;
 Valid;
 none;
 Kd = 31.5 uM
340.281 n/a O=CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6JB0 1.63 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ABC TRANSPORTER ALPHA-GLYCOSIDE-BINDING PROTEIN W287A IN COMPLEX WITH TREHALOSE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) CARBOHYDRATE-BINDINGSITE ALPHA-GLYCOSIDE-BINDING PROTEIN LSELECTION MULTI-SUBSTRATE TRANSPORTER SUGAR REPLACEMENT FLY-TRAP MECHANISM SUGAR BINDING PROTEIN
Ref.: STRUCTURAL AND THERMODYNAMIC CORRELATION ILLUMINATE SELECTIVE TRANSPORT MECHANISM OF DISACCHARIDE ALPHA-GLYCOSIDES THROUGH ABC TRANSPORTER. FEBS J. V. 287 1576 2020
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 6JBE Kd = 19.8 uM GLC C6 H12 O6 C([C@@H]1[....
2 6JB0 Kd = 0.058 uM GLC GLC n/a n/a
3 6JAI - GLC GLC n/a n/a
4 6JAD Kd = 48.3 uM Z9N GLC n/a n/a
5 6JAO Kd = 13.8 uM Z9N GLC n/a n/a
6 6JBB Kd = 1.03 uM GLC FRU n/a n/a
7 6JAP Kd = 16.02 uM GLC FRU n/a n/a
8 6JAG Kd = 31.5 uM GLC FRU n/a n/a
9 6J9W Kd = 7.46 uM GLC GLC n/a n/a
10 6JB4 Kd = 1.04 uM GLC GLC n/a n/a
11 6JAM Kd = 5.95 uM GLC GLC n/a n/a
12 6JAH - GLC C6 H12 O6 C([C@@H]1[....
13 6JBA Kd = 0.41 uM Z9N GLC n/a n/a
14 6JAN Kd = 1.61 uM GLC GLC n/a n/a
15 6JAZ - GLC GLC n/a n/a
16 6J9Y Kd = 8.54 uM GLC GLC n/a n/a
17 6JAQ Kd = 111.23 uM GLC C6 H12 O6 C([C@@H]1[....
18 6JAR - GLC GLC n/a n/a
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 6JBE Kd = 19.8 uM GLC C6 H12 O6 C([C@@H]1[....
2 6JB0 Kd = 0.058 uM GLC GLC n/a n/a
3 6JAI - GLC GLC n/a n/a
4 6JAD Kd = 48.3 uM Z9N GLC n/a n/a
5 6JAO Kd = 13.8 uM Z9N GLC n/a n/a
6 6JBB Kd = 1.03 uM GLC FRU n/a n/a
7 6JAP Kd = 16.02 uM GLC FRU n/a n/a
8 6JAG Kd = 31.5 uM GLC FRU n/a n/a
9 6J9W Kd = 7.46 uM GLC GLC n/a n/a
10 6JB4 Kd = 1.04 uM GLC GLC n/a n/a
11 6JAM Kd = 5.95 uM GLC GLC n/a n/a
12 6JAH - GLC C6 H12 O6 C([C@@H]1[....
13 6JBA Kd = 0.41 uM Z9N GLC n/a n/a
14 6JAN Kd = 1.61 uM GLC GLC n/a n/a
15 6JAZ - GLC GLC n/a n/a
16 6J9Y Kd = 8.54 uM GLC GLC n/a n/a
17 6JAQ Kd = 111.23 uM GLC C6 H12 O6 C([C@@H]1[....
18 6JAR - GLC GLC n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1EU8 - GLC GLC n/a n/a
2 6JBE Kd = 19.8 uM GLC C6 H12 O6 C([C@@H]1[....
3 6JB0 Kd = 0.058 uM GLC GLC n/a n/a
4 6JAI - GLC GLC n/a n/a
5 6JAD Kd = 48.3 uM Z9N GLC n/a n/a
6 6JAO Kd = 13.8 uM Z9N GLC n/a n/a
7 6JBB Kd = 1.03 uM GLC FRU n/a n/a
8 6JAP Kd = 16.02 uM GLC FRU n/a n/a
9 6JAG Kd = 31.5 uM GLC FRU n/a n/a
10 6J9W Kd = 7.46 uM GLC GLC n/a n/a
11 6JB4 Kd = 1.04 uM GLC GLC n/a n/a
12 6JAM Kd = 5.95 uM GLC GLC n/a n/a
13 6JAH - GLC C6 H12 O6 C([C@@H]1[....
14 6JBA Kd = 0.41 uM Z9N GLC n/a n/a
15 6JAN Kd = 1.61 uM GLC GLC n/a n/a
16 6JAZ - GLC GLC n/a n/a
17 6J9Y Kd = 8.54 uM GLC GLC n/a n/a
18 6JAQ Kd = 111.23 uM GLC C6 H12 O6 C([C@@H]1[....
19 6JAR - GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC FRU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 GLC FRU GLA 0.761905 0.972973
3 FRU GLC GLA 0.5 0.921053
4 GLC FRU GLA GLA GLA 0.492958 0.921053
5 GLC FRU GLA GLA 0.492958 0.921053
6 GLC FRU FRU FRU 0.492958 0.921053
7 ZEE UEA FRU FRU FRU 0.492958 0.921053
8 GLC FRU FRU 0.457143 0.921053
9 ARA TT7 4GL 0.445783 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC FRU; Similar ligands found: 23
No: Ligand Similarity coefficient
1 GLC Z9N 0.9697
2 MAN MAN 0.9233
3 FRU FRU 0.9109
4 MMA MAN 0.9053
5 RRY RRJ 0.9023
6 BDF GLC 0.9009
7 FRU GLC 0.8988
8 TW7 GLC 0.8931
9 GLC GLC 0.8902
10 GLA GLC 0.8842
11 ADA AQA 0.8838
12 GLC IFM 0.8831
13 4UO 0.8776
14 GLC 7LQ 0.8767
15 GAL GLA 0.8744
16 ADA ADA 0.8733
17 GLC DMJ 0.8705
18 B1T 0.8679
19 9E3 0.8670
20 GLA GLA 0.8647
21 RR7 GLC 0.8636
22 4P8 0.8619
23 CQW 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6JB0; Ligand: GLC GLC; 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: 6jb0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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