Receptor
PDB id Resolution Class Description Source Keywords
4M56 2.3 Å EC: 3.2.1.10 THE STRUCTURE OF WILD-TYPE MALL FROM BACILLUS SUBTILIS BACILLUS SUBTILIS SUBSP. SUBTILIS TIM BARREL GLUCOSIDASE HYDROLASE
Ref.: CHANGE IN HEAT CAPACITY FOR ENZYME CATALYSIS DETERM TEMPERATURE DEPENDENCE OF ENZYME CATALYZED RATES. ACS CHEM.BIOL. V. 8 2388 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLO B:603;
A:601;
Valid;
Valid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
GOL A:602;
B:602;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:601;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WCZ 1.58 Å EC: 3.2.1.10 CRYSTAL STRUCTURE OF WILD-TYPE MALL FROM BACILLUS SUBTILIS W ANALOGUE 1-DEOXYNOJIRIMYCIN BACILLUS SUBTILIS TIM BARREL; GLUCOSIDASE; 1-DEOXYNOJIRIMYCIN; HYDROLASE
Ref.: DYNAMICAL ORIGINS OF HEAT CAPACITY CHANGES IN ENZYME-CATALYSED REACTIONS. NAT COMMUN V. 9 1177 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
2 4M56 - GLO C6 H12 O6 C([C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
2 4M56 - GLO C6 H12 O6 C([C@H]([C....
3 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5ZCE - MTT C24 H42 O21 C([C@@H]1[....
2 5ZCC - MAL C12 H22 O11 C([C@@H]1[....
3 5ZCD - MLR C18 H32 O16 C([C@@H]1[....
4 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
5 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
6 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
7 2PWF - BGC C6 H12 O6 C([C@@H]1[....
8 2PWE - SUC C12 H22 O11 C([C@@H]1[....
9 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
10 5WCZ - NOJ C6 H13 N O4 C1[C@@H]([....
11 4M56 - GLO C6 H12 O6 C([C@H]([C....
12 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
13 3AXH - GLC GLC n/a n/a
14 3AXI - GLC C6 H12 O6 C([C@@H]1[....
15 3A4A - GLC C6 H12 O6 C([C@@H]1[....
16 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
17 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
18 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
19 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
20 4HPH - SUC C12 H22 O11 C([C@@H]1[....
21 2ZID - GLC GLC GLC n/a n/a
22 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLO; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 3BU 1 1
2 GLO 1 1
3 AOS 1 1
4 DNO 1 1
5 RB5 0.62963 1
6 XLS 0.62963 1
7 ROR 0.62963 1
8 MTL 0.565217 0.909091
9 SOR 0.565217 0.909091
10 FOC 0.4 0.909091
11 RNT 0.4 0.909091
12 MN9 0.4 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WCZ; Ligand: NOJ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5wcz.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1JG9 GLC 17.5768
Pocket No.: 2; Query (leader) PDB : 5WCZ; Ligand: NOJ; 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: 5wcz.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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