Receptor
PDB id Resolution Class Description Source Keywords
3UEQ 1.85 Å EC: 2.4.1.4 CRYSTAL STRUCTURE OF AMYLOSUCRASE FROM NEISSERIA POLYSACCHAR COMPLEX WITH TURANOSE NEISSERIA POLYSACCHAREA BETA/ALPHA-BARREL GLYCOSIDE HYDROLASE AMYLOSE SYNTHESIS SISOMERIZATION GLUCOSYLTRANSFERASE CARBOHYDRATE TRANSFERA
Ref.: STRUCTURAL INVESTIGATION OF THE THERMOSTABILITY AND SPECIFICITY OF AMYLOSUCRASE FROM THE BACTERIUM DEIN GEOTHERMALIS. J.BIOL.CHEM. V. 287 6642 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OTU A:701;
 Valid;
 none;
 submit data
342.296 C12 H22 O11 C([C@...
PEG A:702;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
FRU GLC B:1;
 Valid;
 none;
 submit data
342.297 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JG9 1.66 Å EC: 2.4.1.4 CRYSTAL STRUCTURE OF AMYLOSUCRASE FROM NEISSERIA POLYSACCHAR COMPLEX WITH D-GLUCOSE NEISSERIA POLYSACCHAREA D-GLUCOSE COMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF AMYLOSUCRASE FROM NEISSERIA POLYSACCHAREA IN COMPLEX WITH D-GLUCOSE AND THE ACT MUTANT GLU328GLN IN COMPLEX WITH THE NATURAL SUBSTR SUCROSE. BIOCHEMISTRY V. 40 9032 2001
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MW3 - GLC FRU n/a n/a
2 1MW2 - GLC FRU n/a n/a
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - GLC FRU n/a n/a
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - GLC FRU n/a n/a
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - FRU GLC n/a n/a
10 1MW1 - GLC FRU n/a n/a
11 5N7J - GLC FRU n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MW3 - GLC FRU n/a n/a
2 1MW2 - GLC FRU n/a n/a
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - GLC FRU n/a n/a
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - GLC FRU n/a n/a
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - FRU GLC n/a n/a
10 1MW1 - GLC FRU n/a n/a
11 5N7J - GLC FRU n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MW3 - GLC FRU n/a n/a
2 1MW2 - GLC FRU n/a n/a
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - GLC FRU n/a n/a
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - GLC FRU n/a n/a
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - FRU GLC n/a n/a
10 1MW1 - GLC FRU n/a n/a
11 5N7J - GLC FRU n/a n/a
12 3CZG - GLC C6 H12 O6 C([C@@H]1[....
13 3CZL - GLC C6 H12 O6 C([C@@H]1[....
14 3UER - GLC FRU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OTU; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 OTU 1 1
2 CEZ 0.546875 0.969697
3 2M8 0.54386 0.939394
4 GLO GLC 0.533333 0.96875
5 GCO GAL 0.523077 0.941176
6 GLO BGC 0.507692 1
7 SOR GLC GLC 0.4 0.885714
Ligand no: 2; Ligand: FRU GLC; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FRU GLC 1 1
2 BDF GLC 0.583333 0.871795
3 FRU BMA 0.551724 1
4 FRU BGC BGC BGC 0.477612 0.973684
5 BQZ 0.462963 0.763158
6 Z9N GLC 0.4375 1
7 MAN MAN 0.433333 0.794872
8 RZM 0.42623 0.777778
9 BGC GLA GAL 0.423729 0.842105
10 MBG GLA 0.423729 0.8
11 GAL GLA 0.416667 0.842105
12 GLC IFM 0.415385 0.666667
13 5QP 0.40625 0.794872
14 MBG GAL 0.403226 0.8
15 MGL GAL 0.403226 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: OTU; Similar ligands found: 8
No: Ligand Similarity coefficient
1 GLC GLC 0.9075
2 VDM 0.8927
3 MAN MNM 0.8905
4 GDQ GLC 0.8864
5 BGC GLC 0.8852
6 RZM 0.8820
7 FRU GLC 0.8780
8 3CU GLC 0.8540
Ligand no: 2; Ligand: FRU GLC; Similar ligands found: 29
No: Ligand Similarity coefficient
1 RR7 GLC 0.9506
2 GLC Z9N 0.9477
3 GLC GLC 0.9443
4 GDQ GLC 0.9399
5 BGC GLC 0.9377
6 GLC DMJ 0.9333
7 NOJ GLC 0.9312
8 MAN GLC 0.9295
9 GLC 7LQ 0.9263
10 TW7 GLC 0.9232
11 GLC BGC 0.9174
12 BGC BGC 0.9107
13 DGO Z61 0.9080
14 MMA MAN 0.9078
15 MAN MNM 0.9078
16 MAN G63 0.9067
17 MA1 GLC 0.9056
18 GLF B8D 0.9052
19 GLC FRU 0.8988
20 SGC GLC 0.8978
21 DGO MAN 0.8963
22 MYG 0.8905
23 ZEL MAN 0.8902
24 7D1 MAN 0.8901
25 MAN IFM 0.8881
26 XYP GCU 0.8786
27 RAM GAD 0.8783
28 OTU 0.8780
29 GAL FUC 0.8698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JG9; Ligand: 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: 1jg9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JG9; Ligand: GLC; 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: 1jg9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JG9; Ligand: GLC; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 1jg9.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 3GBE NOJ 15.7706
2 4HPH GLC FRU 16.1002
3 5DO8 BGC 16.5766
4 5DO8 BGC 16.5766
5 5DO8 BGC 16.5766
6 3WY2 BGC 17.1004
7 5WCZ NOJ 17.5768
8 5WCZ NOJ 17.5768
9 2ZID GLC GLC GLC 17.8637
10 2PWG CTS 39.2086
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