Receptor
PDB id Resolution Class Description Source Keywords
6JAO 1.77 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF ABC TRANSPORTER ALPHA-GLYCOSIDE-BINDING PROTEIN R356A IN COMPLEX WITH PALATINOSE 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
CIT A:501;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
EDO A:502;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
ACT A:504;
A:503;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
Z9N GLC B:1;
 Valid;
 none;
 Kd = 13.8 uM
342.297 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: Z9N GLC; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 Z9N GLC 1 1
2 FRU GLC GLA 0.537313 0.947368
3 MMA MAN 0.534483 0.8
4 GLC FRU GLA GLA 0.529412 0.947368
5 GLC FRU GLA GLA GLA 0.529412 0.947368
6 BGC GLC GLC GLC GLC 0.525424 0.842105
7 BGC GLC GLC GLC GLC GLC 0.525424 0.842105
8 FRU BMA 0.483871 1
9 GLC FRU GLA 0.472973 0.897436
10 TA6 0.45614 0.73913
11 AHR AHR 0.45614 0.864865
12 F6P 0.45614 0.73913
13 BGC GLC GLC 0.449275 0.842105
14 BMA MAN MAN 0.441176 0.842105
15 SF6 0.44 0.864865
16 SF9 0.44 0.864865
17 LFR 0.44 0.864865
18 FRU 0.44 0.864865
19 PSV 0.44 0.864865
20 FRU GLC 0.4375 1
21 AHR AHR AHR AHR AHR AHR 0.433333 0.864865
22 AHR AHR AHR AHR AHR 0.433333 0.864865
23 AHR AHR AHR AHR 0.433333 0.864865
24 GLC GLC GLC 0.430556 0.846154
25 MMA MAN MAN 0.428571 0.8
26 MAN MAN BMA 0.428571 0.846154
27 BGC GLC GLC GLC 0.424658 0.842105
28 GLC GLC GLC GLC GLC 0.424658 0.842105
29 NOJ BGC 0.424242 0.64
30 RGG 0.423729 0.837838
31 FRU BGC BGC BGC 0.422535 0.973684
32 IFM MAN 0.41791 0.6875
33 DEG 0.416667 0.697674
34 BGC BGC BGC BGC 0.413333 0.842105
35 FRU FRU FRU FRU 0.409091 0.921053
36 FRU FRU FRU 0.409091 0.921053
37 EBQ 0.403226 0.756098
38 J5B 0.403226 0.756098
39 SER MAN 0.4 0.695652
40 BMA BMA BMA BMA GLA 0.4 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: Z9N GLC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 GLC GLC 0.9205
2 GLC GLA 0.9087
3 VDM 0.9085
4 BMA GLA 0.8994
5 BMA MAN 0.8941
6 TTZ 0.8886
7 BGC GLA 0.8847
8 GLC IFM 0.8756
9 3CU GLC 0.8583
10 TW7 GLC 0.8548
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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