Receptor
PDB id Resolution Class Description Source Keywords
3ZMR 1.43 Å EC: 3.2.1.151 BACTEROIDES OVATUS GH5 XYLOGLUCANASE IN COMPLEX WITH A XXXG HEPTASACCHARIDE BACTEROIDES OVATUS HYDROLASE XYLOGLUCAN
Ref.: A DISCRETE GENETIC LOCUS CONFERS XYLOGLUCAN METABOL SELECT HUMAN GUT BACTEROIDETES NATURE V. 506 498 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1516;
B:1509;
B:1505;
B:1510;
A:1600;
A:1512;
A:1514;
A:1517;
B:1504;
A:1513;
B:1507;
B:1508;
B:1506;
A:1515;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GLO BGC BGC XYS BGC XYS XYS D:1;
 Valid;
 none;
 submit data
1062.92 n/a O=CC(...
BTB A:1511;
 Invalid;
 none;
 submit data
209.24 C8 H19 N O5 C(CO)...
BGC BGC GLC BGC XYS BGC XYS XYS C:1;
 Valid;
 none;
 submit data
1211.08 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZMR 1.43 Å EC: 3.2.1.151 BACTEROIDES OVATUS GH5 XYLOGLUCANASE IN COMPLEX WITH A XXXG HEPTASACCHARIDE BACTEROIDES OVATUS HYDROLASE XYLOGLUCAN
Ref.: A DISCRETE GENETIC LOCUS CONFERS XYLOGLUCAN METABOL SELECT HUMAN GUT BACTEROIDETES NATURE V. 506 498 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3ZMR - GLO BGC BGC XYS BGC XYS XYS n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3ZMR - GLO BGC BGC XYS BGC XYS XYS n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ZMR - GLO BGC BGC XYS BGC XYS XYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLO BGC BGC XYS BGC XYS XYS; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 GLO BGC BGC XYS BGC XYS XYS 1 1
2 BGC BGC GLC BGC XYS BGC XYS XYS 0.604396 0.945946
3 GLO GLC GLC GLC 0.586957 0.972222
4 BGC BGC BGC XYS BGC XYS XYS 0.585106 0.972222
5 GLO GLC GLC 0.582418 0.972222
6 NBG BGC BGC XYS BGC XYS XYS 0.57 0.765957
7 GLC GLC XYS XYS 0.561798 0.944444
8 BGC BGC BGC XYS XYS GAL 0.539216 0.945946
9 BGC BGC XYS BGC XYS XYS GAL 0.528846 0.972222
10 BGC BGC BGC XYS BGC XYS 0.525773 0.972222
11 BGC BGC BGC XYS 0.520833 0.972222
12 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.518868 0.972222
13 BGC BGC BGC XYS BGC XYS XYS GAL 0.518868 0.972222
14 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.515152 0.972222
15 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.515152 0.972222
16 BGC BGC BGC BGC BGC XYS 0.515152 0.972222
17 BGC BGC XYS XYS GAL 0.490385 0.972222
18 GLO BGC 0.488636 0.888889
19 BGC BGC BGC XYS BGC XYS GAL 0.481132 0.972222
20 BGC BGC BGC XYS XYS GAL GAL 0.462264 0.972222
21 GLC BGC BGC 0.458333 0.972222
22 SOR GLC GLC 0.452632 0.944444
23 GLC GLC GLC 0.408163 0.918919
Ligand no: 2; Ligand: BGC BGC GLC BGC XYS BGC XYS XYS; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC GLC BGC XYS BGC XYS XYS 1 1
2 BGC BGC BGC XYS XYS GAL 0.853333 1
3 BGC BGC BGC XYS BGC XYS XYS 0.794521 0.972222
4 BGC BGC XYS BGC XYS XYS GAL 0.740741 0.972222
5 GLC GLC XYS XYS 0.728571 0.944444
6 BGC BGC BGC XYS BGC XYS XYS GAL 0.722892 0.972222
7 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.722892 0.972222
8 BGC BGC BGC XYS BGC XYS 0.710526 0.972222
9 BGC BGC BGC XYS 0.706667 0.972222
10 NBG BGC BGC XYS BGC XYS XYS 0.695122 0.729167
11 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.692308 0.972222
12 BGC BGC BGC BGC BGC XYS 0.692308 0.972222
13 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.692308 0.972222
14 BGC BGC XYS XYS GAL 0.691358 0.972222
15 GLC GLC GLC 0.690141 0.972222
16 BGC BGC BGC XYS BGC XYS GAL 0.674699 0.972222
17 BGC BGC BGC XYS XYS GAL GAL 0.650602 0.972222
18 MAN BMA BMA 0.605634 0.972222
19 GLO BGC BGC XYS BGC XYS XYS 0.604396 0.945946
20 BGC BGC XYS GAL 0.555556 0.972222
21 BGC GLC GLC GLC 0.47561 0.916667
22 GLC GLC GLC GLC GLC 0.47561 0.916667
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.46988 0.916667
24 BMA BMA BMA BMA GLA 0.46988 0.916667
25 BGC GLC GLC 0.4625 0.916667
26 GLC AGL 0.460526 0.73913
27 BGC BGC BGC BGC 0.430233 0.916667
28 G2F BGC BGC BGC BGC BGC 0.426829 0.85
29 BMA BMA BMA BMA GLA BMA GLA 0.414894 0.846154
30 MAN MAN BMA 0.409639 0.972222
31 QPU 0.404494 0.755556
32 BMA MAN MAN 0.402439 0.916667
Similar Ligands (3D)
Ligand no: 1; Ligand: GLO BGC BGC XYS BGC XYS XYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BGC BGC GLC BGC XYS BGC XYS XYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZMR; Ligand: GLO BGC BGC XYS BGC XYS XYS; 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: 3zmr.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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