Receptor
PDB id Resolution Class Description Source Keywords
6GWF 1.72 Å EC: 3.2.1.22 ALPHA-GALACTOSIDASE MUTANT D387A FROM THERMOTOGA MARITIMA IN WITH INTACT CYCLOHEXENE-BASED CARBASUGAR MIMIC OF GALACTOSED INITRO LEAVING GROUP THERMOTOGA MARITIMA MSB8 GLYCOSIDE HYDROLASE GALACTOSIDASE CARBOHYDRATE PROCESSING INHIBITOR HYDROLASE
Ref.: REVEALING THE MECHANISM FOR COVALENT INHIBITION OF HYDROLASES BY CARBASUGARS AT AN ATOMIC LEVEL. NAT COMMUN V. 9 3243 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:604;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
FEQ A:603;
 Valid;
 none;
 submit data
344.249 C13 H13 F N2 O8 c1cc(...
SO4 A:601;
A:602;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GVD 1.22 Å EC: 3.2.1.22 ALPHA-GALACTOSIDASE FROM THERMOTOGA MARITIMA IN COMPLEX WITH CYCLOHEXENE-BASED CARBASUGAR MIMIC OF GALACTOSE THERMOTOGA MARITIMA (STRAIN ATCC 43589DSM 3109 / JCM 10099) GLYCOSIDE HYDROLASE GALACTOSIDASE CARBOHYDRATE PROCESSING INHIBITOR HYDROLASE
Ref.: REVEALING THE MECHANISM FOR COVALENT INHIBITION OF HYDROLASES BY CARBASUGARS AT AN ATOMIC LEVEL. NAT COMMUN V. 9 3243 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6GX8 - FH2 C7 H11 F O4 C1=C([C@@H....
2 5M16 - 7D2 C8 H14 O5 C1[C@H]2[C....
3 5M12 - 7D0 C14 H16 F2 O5 c1c(cc(cc1....
4 6GTA - F9W C13 H14 F2 O5 c1c(cc(cc1....
5 6GWF - FEQ C13 H13 F N2 O8 c1cc(c(cc1....
6 6GVD - FDK C7 H12 O5 C1=C([C@@H....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6GX8 - FH2 C7 H11 F O4 C1=C([C@@H....
2 5M16 - 7D2 C8 H14 O5 C1[C@H]2[C....
3 5M12 - 7D0 C14 H16 F2 O5 c1c(cc(cc1....
4 6GTA - F9W C13 H14 F2 O5 c1c(cc(cc1....
5 6GWF - FEQ C13 H13 F N2 O8 c1cc(c(cc1....
6 6GVD - FDK C7 H12 O5 C1=C([C@@H....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6GX8 - FH2 C7 H11 F O4 C1=C([C@@H....
2 5M16 - 7D2 C8 H14 O5 C1[C@H]2[C....
3 5M12 - 7D0 C14 H16 F2 O5 c1c(cc(cc1....
4 6GTA - F9W C13 H14 F2 O5 c1c(cc(cc1....
5 6GWF - FEQ C13 H13 F N2 O8 c1cc(c(cc1....
6 6GVD - FDK C7 H12 O5 C1=C([C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FEQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FEQ 1 1
2 NFG 0.480519 0.875
3 M2F 0.480519 0.875
4 DCB 0.41573 0.861538
Similar Ligands (3D)
Ligand no: 1; Ligand: FEQ; Similar ligands found: 6
No: Ligand Similarity coefficient
1 GAL GLA 0.9051
2 MBG GLA 0.8844
3 GLA NPO 0.8816
4 GLC GLC 0.8815
5 0HV 0.8657
6 BK1 0.8574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GVD; Ligand: FDK; 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: 6gvd.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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