Receptor
PDB id Resolution Class Description Source Keywords
4BQ5 2.3 Å EC: 3.2.1.81 STRUCTURAL ANALYSIS OF AN EXO-BETA-AGARASE SACCHAROPHAGUS DEGRADANS HYDROLASE
Ref.: SUBSTRATE RECOGNITION AND HYDROLYSIS BY A FAMILY 50 EXO-BETA-AGARASE AGA50D FROM THE MARINE BACTERIUM SACCHAROPHAGUS DEGRADANS J.BIOL.CHEM. V. 288 28078 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1804;
A:1803;
B:1807;
A:1802;
B:1806;
B:1805;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
AAL GAL AAL GAL AAL GAL AAL GAL A:1793;
Valid;
none;
submit data
1247.11 n/a O(C1O...
GOL B:1802;
A:1801;
B:1804;
B:1803;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
AAL GAL B:1800;
Valid;
none;
submit data
324.282 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BQ4 2.05 Å EC: 3.2.1.81 STRUCTURAL ANALYSIS OF AN EXO-BETA-AGARASE SACCHAROPHAGUS DEGRADANS HYDROLASE
Ref.: SUBSTRATE RECOGNITION AND HYDROLYSIS BY A FAMILY 50 EXO-BETA-AGARASE AGA50D FROM THE MARINE BACTERIUM SACCHAROPHAGUS DEGRADANS J.BIOL.CHEM. V. 288 28078 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BQ5 - AAL GAL AAL GAL AAL GAL AAL GAL n/a n/a
2 4BQ4 - AAL GAL AAL GAL n/a n/a
3 4BQ3 - AAL GAL AAL GAL AAL GAL AAL GAL n/a n/a
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 4BQ5 - AAL GAL AAL GAL AAL GAL AAL GAL n/a n/a
2 4BQ4 - AAL GAL AAL GAL n/a n/a
3 4BQ3 - AAL GAL AAL GAL AAL GAL AAL GAL n/a n/a
50% 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 4BQ5 - AAL GAL AAL GAL AAL GAL AAL GAL n/a n/a
2 4BQ4 - AAL GAL AAL GAL n/a n/a
3 4BQ3 - AAL GAL AAL GAL AAL GAL AAL GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AAL GAL AAL GAL AAL GAL AAL GAL; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 AAL GAL AAL GAL AAL GAL AAL GAL 1 1
2 GAL AAL GAL AAL GAL AAL 0.858974 0.925
3 AAL GAL AAL GLA 0.858974 0.925
4 AAL GAL AAL GAL 0.858974 0.925
5 AAL GAL AAL GAL AAL GAL AAL 0.677778 0.926829
6 AAL GAL 0.628205 0.925
7 47N 0.628205 0.925
8 GLC BGC BGC BGC 0.430233 0.825
9 BGC BGC BGC GLC BGC BGC 0.430233 0.825
10 BGC BGC BGC BGC BGC 0.430233 0.825
11 BGC BGC BGC ASO BGC BGC ASO 0.430233 0.825
12 BGC BGC BGC 0.430233 0.825
13 GLC BGC BGC BGC BGC BGC BGC 0.430233 0.825
14 DGS G4S DGS G4S 0.409091 0.666667
Ligand no: 2; Ligand: AAL GAL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 47N 1 1
2 AAL GAL 1 1
3 AAL GAL AAL GLA 0.731343 1
4 GAL AAL GAL AAL GAL AAL 0.731343 1
5 AAL GAL AAL GAL 0.731343 1
6 AAL GAL AAL GAL AAL GAL AAL GAL 0.628205 0.925
7 MAN GLC 0.508475 0.891892
8 LB2 0.508475 0.891892
9 M3M 0.508475 0.891892
10 AAL GAL AAL GAL AAL GAL AAL 0.506173 0.9
11 BGC BGC BGC GLC BGC BGC 0.46875 0.891892
12 BGC BGC BGC BGC BGC 0.46875 0.891892
13 BGC BGC BGC 0.46875 0.891892
14 GLC BGC BGC BGC 0.46875 0.891892
15 BGC BGC BGC ASO BGC BGC ASO 0.46875 0.891892
16 GLC BGC BGC BGC BGC BGC BGC 0.46875 0.891892
17 BGC BGC GLC 0.447761 0.891892
18 BMA MAN MAN 0.42029 0.891892
19 P3M 0.405405 0.702128
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BQ4; Ligand: AAL GAL AAL GAL; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 4bq4.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PTQ NFG 0.003136 0.43189 1.38614
2 2OYL IDC 0.008233 0.40559 1.6632
3 4YHG CT3 0.01792 0.40026 1.79949
4 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.009036 0.41066 2.53165
5 3ZQ9 NOY BGC 0.002943 0.42174 2.8626
6 2E40 LGC 0.0006972 0.49336 4.94624
7 3AI0 PNW 0.003445 0.43415 5.54415
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