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
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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4M56 - GLO C6 H12 O6 C([C@H]([C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4M56 - GLO C6 H12 O6 C([C@H]([C....
2 5DO8 - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4GI6 - GLC C6 H12 O6 C([C@@H]1[....
2 2PWD Ki = 40 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 2PWG Ki = 15 uM CTS C8 H15 N O4 C1C[N@]2C[....
4 2PWF - BGC C6 H12 O6 C([C@@H]1[....
5 2PWE - SUC C12 H22 O11 C([C@@H]1[....
6 5BRP - PNG C12 H15 N O8 c1cc(ccc1[....
7 3GBE Ki = 10 uM NOJ C6 H13 N O4 C1[C@@H]([....
8 3AXH - GLC GLC n/a n/a
9 3AXI - GLC C6 H12 O6 C([C@@H]1[....
10 3A4A - GLC C6 H12 O6 C([C@@H]1[....
11 3WY1 - PRU C12 H18 O8 C[C@H](C[C....
12 3WY2 - BGC C6 H12 O6 C([C@@H]1[....
13 3WY4 - MAL C12 H22 O11 C([C@@H]1[....
14 4HOZ - GLC C6 H12 O6 C([C@@H]1[....
15 4HPH - SUC C12 H22 O11 C([C@@H]1[....
16 2ZID - GLC GLC GLC n/a n/a
17 4M56 - GLO C6 H12 O6 C([C@H]([C....
18 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 AOS 1 1
2 3BU 1 1
3 GLO 1 1
4 DNO 1 1
5 RB5 0.62963 1
6 ROR 0.62963 1
7 XLS 0.62963 1
8 MTL 0.565217 0.909091
9 SOR 0.565217 0.909091
10 MN9 0.4 0.636364
11 RNT 0.4 0.909091
12 FOC 0.4 0.909091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M56; Ligand: GLO; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 4m56.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L7V GNL 0.007461 0.40324 0.891266
2 4W93 3L9 0.02674 0.4173 3.83065
3 4TVD BGC 0.002775 0.43038 6.41711
4 1SR7 MOF 0.03729 0.40717 6.94981
5 2GJP BGC GLC DAF GLC GLC GLC DAF 0.02008 0.44428 7.62887
6 1JDC GLC GLC GLC GLC 0.00443 0.44548 8.39161
7 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.01255 0.43783 13.0125
8 2GDV BGC 0.0005253 0.48631 15.4762
9 3CZG GLC 0.004094 0.41587 17.2906
10 5A2B MAL 0.005414 0.40083 19.1147
11 3UER BTU 0.00001748 0.48964 19.6078
12 1NBU PH2 0.007547 0.41989 26.0504
13 1QHO ABD 0.002012 0.47361 26.2032
14 2GVY GLC GLC 0.005275 0.40941 29.2887
15 1J0I GLC GLC GLC 0.0006953 0.42804 29.7683
16 3VM7 GLC 0.01042 0.40978 38.8211
17 1LWJ ACG 0.001027 0.47725 47.3923
Pocket No.: 2; Query (leader) PDB : 4M56; Ligand: GLO; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 4m56.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q0L V14 0.02614 0.40329 6.84411
2 5ERM 210 0.01216 0.40354 6.88705
3 1GHE ACO 0.02662 0.40144 14.1243
4 3EDF ACX 0.0002397 0.41495 19.6078
5 3EDF CE6 0.0002576 0.40714 19.6078
6 1VB9 GLC GLC GLC GLC GLC GLC 0.00008943 0.43821 31.3725
7 4E2O ACI G6D GLC ACI G6D BGC 0.001643 0.40142 33.9207
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