Receptor
PDB id Resolution Class Description Source Keywords
1MW1 2.1 Å EC: 2.4.1.4 AMYLOSUCRASE SOAKED WITH 14MM SUCROSE. NEISSERIA POLYSACCHAREA (BETA-ALPHA)8 BARREL PROTEIN-SUGAR COMPLEX TRANSFERASE
Ref.: OLIGOSACCHARIDE AND SUCROSE COMPLEXES OF AMYLOSUCRA STRUCTURAL IMPLICATIONS FOR THE POLYMERASE ACTIVITY J.BIOL.CHEM. V. 277 47741 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRS A:700;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
GLC FRU B:1;
 Valid;
 none;
 submit data
340.281 n/a O=CC1...
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: 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 : 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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