Receptor
PDB id Resolution Class Description Source Keywords
4W88 1.58 Å EC: 3.2.1.151 CRYSTAL STRUCTURE OF XEG5A, A GH5 XYLOGLUCAN-SPECIFIC ENDO-B GLUCANASE FROM RUMINAL METAGENOMIC LIBRARY, IN COMPLEX WITHX YLOGLUCAN OLIGOSACCHARIDE AND TRIS UNCULTURED BACTERIUM GLYCOSIDE HYDROLASE CELL WALL DEGRADING ENZYME GH5 FAMILYHYDROLASE
Ref.: STRUCTURAL BASIS FOR XYLOGLUCAN SPECIFICITY AND ALPHA-D-XYLP(1 6)-D-GLCP RECOGNITION AT THE -1 SUBS WITHIN THE GH5 FAMILY. BIOCHEMISTRY V. 54 1930 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRS B:505;
A:507;
 Invalid;
Invalid;
 none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
MG B:506;
A:508;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
BGC BGC BGC XYS XYS GAL D:1;
 Valid;
 none;
 submit data
914.81 n/a O(CC1...
BGC BGC XYS GAL C:1;
 Valid;
 none;
 submit data
636.553 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W88 1.58 Å EC: 3.2.1.151 CRYSTAL STRUCTURE OF XEG5A, A GH5 XYLOGLUCAN-SPECIFIC ENDO-B GLUCANASE FROM RUMINAL METAGENOMIC LIBRARY, IN COMPLEX WITHX YLOGLUCAN OLIGOSACCHARIDE AND TRIS UNCULTURED BACTERIUM GLYCOSIDE HYDROLASE CELL WALL DEGRADING ENZYME GH5 FAMILYHYDROLASE
Ref.: STRUCTURAL BASIS FOR XYLOGLUCAN SPECIFICITY AND ALPHA-D-XYLP(1 6)-D-GLCP RECOGNITION AT THE -1 SUBS WITHIN THE GH5 FAMILY. BIOCHEMISTRY V. 54 1930 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4W88 - BGC BGC BGC XYS XYS GAL n/a n/a
2 4W89 - GLC BGC BGC n/a n/a
3 4W87 - BGC BGC BGC XYS n/a n/a
4 4W85 - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4W88 - BGC BGC BGC XYS XYS GAL n/a n/a
2 4W89 - GLC BGC BGC n/a n/a
3 4W87 - BGC BGC BGC XYS n/a n/a
4 4W85 - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5H4R - BGC BGC BGC BGC n/a n/a
2 4W88 - BGC BGC BGC XYS XYS GAL n/a n/a
3 4W89 - GLC BGC BGC n/a n/a
4 4W87 - BGC BGC BGC XYS n/a n/a
5 4W85 - BGC C6 H12 O6 C([C@@H]1[....
6 6GL0 - GLC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC XYS XYS GAL; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC XYS XYS GAL 1 1
2 BGC BGC XYS BGC XYS XYS GAL 0.876543 0.972222
3 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.855422 0.972222
4 BGC BGC BGC XYS BGC XYS XYS GAL 0.855422 0.972222
5 BGC BGC GLC BGC XYS BGC XYS XYS 0.853333 1
6 BGC BGC XYS XYS GAL 0.82716 0.972222
7 BGC BGC BGC XYS BGC XYS GAL 0.807229 0.972222
8 BGC BGC BGC XYS XYS GAL GAL 0.783133 0.972222
9 BGC BGC BGC XYS BGC XYS XYS 0.710843 0.972222
10 BGC BGC BGC XYS BGC XYS 0.698795 0.972222
11 BGC BGC XYS GAL 0.691358 0.972222
12 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.682353 0.972222
13 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.682353 0.972222
14 BGC BGC BGC BGC BGC XYS 0.682353 0.972222
15 GLC GLC GLC 0.6375 0.972222
16 BGC BGC BGC XYS 0.635294 0.972222
17 NBG BGC BGC XYS BGC XYS XYS 0.630435 0.729167
18 GLC GLC XYS XYS 0.62963 0.944444
19 MAN BMA BMA 0.602564 0.972222
20 GLO BGC BGC XYS BGC XYS XYS 0.539216 0.945946
21 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.477778 0.916667
22 BMA BMA BMA BMA GLA 0.477778 0.916667
23 GLC GLC GLC GLC GLC 0.466667 0.916667
24 BGC GLC GLC GLC 0.466667 0.916667
25 BGC GLC GLC 0.454545 0.916667
26 G2F BGC BGC BGC BGC BGC 0.438202 0.85
27 BMA BMA BMA BMA GLA BMA GLA 0.425743 0.846154
28 BGC BGC BGC BGC 0.425532 0.916667
29 BGC GLA GAL 0.407407 0.916667
30 MAN MAN BMA 0.406593 0.972222
31 GLC AGL 0.402299 0.73913
32 MAN MAN MAN MAN MAN MAN MAN 0.401961 0.916667
33 MAN BMA BMA BMA BMA BMA BMA 0.4 0.916667
34 BMA MAN MAN 0.4 0.916667
35 GLC GLC GLC GLC BGC GLC GLC 0.4 0.916667
36 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.916667
Ligand no: 2; Ligand: BGC BGC XYS GAL; Similar ligands found: 74
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS GAL 1 1
2 BGC BGC XYS XYS GAL 0.849315 1
3 BGC BGC BGC XYS XYS GAL GAL 0.824324 1
4 BGC BGC XYS BGC XYS XYS GAL 0.805195 1
5 BGC BGC BGC XYS BGC XYS GAL 0.802632 1
6 BGC BGC BGC XYS BGC XYS XYS GAL 0.7625 1
7 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.7625 1
8 BGC BGC BGC XYS XYS GAL 0.691358 0.972222
9 BGC BGC BGC XYS BGC XYS 0.684211 1
10 BGC BGC BGC BGC BGC XYS 0.666667 1
11 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.666667 1
12 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.666667 1
13 GLC GLC XYS XYS 0.630137 0.971429
14 BGC BGC BGC XYS BGC XYS XYS 0.6125 1
15 BMA BMA BMA BMA GLA 0.578947 0.942857
16 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.578947 0.942857
17 MAN BMA BMA 0.577465 0.944444
18 BGC BGC BGC XYS 0.575 1
19 BGC BGC GLC BGC XYS BGC XYS XYS 0.555556 0.972222
20 GLC GLC GLC 0.552632 0.944444
21 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.536232 0.942857
22 GLC GLC GLC GLC BGC GLC GLC 0.536232 0.942857
23 MAN BMA BMA BMA BMA BMA BMA 0.536232 0.942857
24 BGC GLC GLC 0.533333 0.942857
25 GLC GLC GLC GLC GLC 0.506329 0.942857
26 BGC GLC GLC GLC 0.506329 0.942857
27 BGC GAL GLA 0.5 0.942857
28 XYS XYS AHR 0.475 0.918919
29 BGC BGC BGC BGC BGC BGC BGC BGC 0.474359 0.942857
30 MAN MAN BMA 0.474359 0.944444
31 FUC GAL 0.472222 0.888889
32 BGC GAL FUC 0.4625 0.916667
33 GLC GAL BGC FUC 0.4625 0.916667
34 NAG GAL BGC GAL 0.45977 0.702128
35 XYP XYP XYP AHR 0.458824 0.918919
36 NBG BGC BGC XYS BGC XYS XYS 0.457447 0.744681
37 BMA MAN MAN 0.448718 0.942857
38 BGC GLA GAL 0.442857 0.942857
39 MBG GLA 0.442857 0.891892
40 G2F BGC BGC BGC BGC BGC 0.4375 0.825
41 GAL GLA 0.43662 0.942857
42 MAN MAN MAN MAN MAN MAN MAN 0.428571 0.942857
43 MGL GAL 0.424658 0.891892
44 XYS GAL FUC 0.423529 0.944444
45 GLC EDO GLC 0.421053 0.944444
46 BGC GAL FUC GLA 0.420455 0.916667
47 G2F SHG BGC BGC 0.417722 0.846154
48 BGC GAL NGA GAL 0.41573 0.702128
49 NOJ GLC 0.415584 0.702128
50 BQZ 0.411765 0.857143
51 BMA BMA BMA BMA GLA BMA GLA 0.408602 0.868421
52 BGC BGC BGC BGC BGC 0.407895 0.942857
53 BGC BGC BGC 0.407895 0.942857
54 BGC BGC BGC BGC BGC BGC 0.407895 0.942857
55 BGC BGC BGC BGC BGC BGC BGC 0.407895 0.942857
56 GLC BGC BGC BGC 0.407895 0.942857
57 BGC BGC BGC BGC 0.406977 0.942857
58 BGC GAL NAG GAL 0.406593 0.702128
59 MAN BMA MAN MAN MAN MAN MAN 0.40625 0.891892
60 GLC BGC G6D ACI 0.40625 0.73913
61 BGC GAL NAG NAG GAL GAL 0.405941 0.66
62 GPM GLC 0.405063 0.772727
63 BGC GLC AGL GLC GLC GLC 0.404255 0.6875
64 GLC BGC FUC GAL 0.402439 0.916667
65 BGC FUC GAL 0.402439 0.916667
66 NAG BMA 0.402439 0.66
67 GAL SO4 GAL 0.402439 0.634615
68 NPJ 0.402299 0.6
69 RR7 GLC 0.4 1
70 XYS GLC GLC 0.4 0.916667
71 BGC GLC GLC GLC GLC 0.4 0.942857
72 BGC 5VQ GAL GLA 0.4 0.846154
73 BGC GLC GLC GLC GLC GLC 0.4 0.942857
74 NAG GAL 0.4 0.702128
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC XYS XYS GAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BGC BGC XYS GAL; 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 : 4W88; Ligand: BGC BGC BGC XYS XYS GAL; 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: 4w88.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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