Receptor
PDB id Resolution Class Description Source Keywords
4W87 2.15 Å EC: 3.2.1.151 CRYSTAL STRUCTURE OF XEG5A, A GH5 XYLOGLUCAN-SPECIFIC ENDO-B GLUCANASE FROM METAGENOMIC LIBRARY, IN COMPLEX WITH A XYLOGO LIGOSACCHARIDE UNCULTURED BACTERIUM GLYCOSIDE HYDROLASE CELL WALL DEGRADING ENZYME GH5 HYDROL
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
MG A:501;
B:501;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
BGC BGC BGC XYS D:1;
C:1;
 Valid;
Valid;
 none;
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; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC XYS 1 1
2 BGC BGC BGC XYS BGC XYS XYS 0.898551 1
3 BGC BGC BGC BGC BGC XYS 0.833333 1
4 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.833333 1
5 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.833333 1
6 BGC BGC BGC XYS BGC XYS 0.805556 1
7 GLC GLC XYS XYS 0.779412 0.971429
8 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.765432 1
9 BGC BGC BGC XYS BGC XYS XYS GAL 0.765432 1
10 BGC BGC XYS BGC XYS XYS GAL 0.719512 1
11 BGC BGC BGC XYS BGC XYS GAL 0.716049 1
12 BGC BGC XYS XYS GAL 0.7125 1
13 BGC BGC GLC BGC XYS BGC XYS XYS 0.706667 0.972222
14 BGC GLC GLC GLC 0.704225 0.942857
15 GLC GLC GLC GLC GLC 0.704225 0.942857
16 BGC BGC BGC XYS XYS GAL GAL 0.691358 1
17 BGC GLC GLC 0.647887 0.942857
18 BGC BGC BGC XYS XYS GAL 0.635294 0.972222
19 NBG BGC BGC XYS BGC XYS XYS 0.635294 0.744681
20 MAN BMA BMA BMA BMA BMA BMA 0.61194 0.942857
21 GLC GLC GLC GLC BGC GLC GLC 0.61194 0.942857
22 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.61194 0.942857
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.584416 0.942857
24 BMA BMA BMA BMA GLA 0.584416 0.942857
25 BGC BGC XYS GAL 0.575 1
26 MAN BMA BMA 0.540541 0.944444
27 BGC BGC BGC BGC BGC BGC BGC BGC 0.539474 0.942857
28 GLC GLC GLC 0.538462 0.944444
29 GLO BGC BGC XYS BGC XYS XYS 0.520833 0.972222
30 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.513158 0.971429
31 BMA BMA BMA BMA 0.5 0.888889
32 GLC GLC AC1 0.493506 0.711111
33 BGC GAL GLA 0.486842 0.942857
34 GLC GLC FRU 0.482353 0.871795
35 BGC GAL NGA 0.47619 0.702128
36 BGC GLA GAL 0.471429 0.942857
37 BGC GAL NGA GAL 0.471264 0.702128
38 G2F BGC BGC BGC BGC BGC 0.4625 0.825
39 G2F SHG BGC BGC 0.461538 0.846154
40 BGC GAL NAG NAG GAL GAL 0.454545 0.66
41 BGC BGC BGC BGC 0.447059 0.942857
42 BGC GLC AGL GLC GLC GLC 0.44086 0.6875
43 BGC GAL GLA NGA GAL 0.44086 0.702128
44 BMA MAN MAN 0.4375 0.942857
45 BGC Z9D 0.434211 0.971429
46 GAL GLC GLD ACI 0.430108 0.73913
47 BGC GAL GLA NGA 0.430108 0.702128
48 BGC GLC GLC GLC GLC GLC 0.426667 0.942857
49 BGC GLC GLC GLC GLC 0.426667 0.942857
50 BGC 5VQ GAL GLA 0.425 0.846154
51 GLC GLC GLC G6D ACI GLC GLC 0.424242 0.73913
52 XYS GLC GLC 0.423529 0.916667
53 BGC SGA 0.419753 0.634615
54 NAG GAL BGC GAL 0.417582 0.702128
55 G3I 0.416667 0.813953
56 G2I 0.416667 0.813953
57 BGC GAL FUC 0.416667 0.916667
58 BGC OXZ BGC 0.416667 0.729167
59 GLC GAL BGC FUC 0.416667 0.916667
60 MGL GAL 0.413333 0.891892
61 TXT 0.410526 0.772727
62 GLC EDO GLC 0.410256 0.944444
63 GLC NBU GAL GLA 0.409639 0.804878
64 GAL SO4 GAL 0.409639 0.634615
65 MAN MAN BMA 0.409639 0.944444
66 GLC GLC AC1 GLC GLC GLC 0.407767 0.673469
67 GLC GLC G6D GLC ACI GLC 0.407767 0.673469
68 ARE 0.407767 0.702128
69 GLC GLC AGL HMC GLC 0.407767 0.673469
70 AAO 0.407767 0.702128
71 GLC GLC GLC SGC PO4 GLC 0.405941 0.634615
72 6SA 0.405405 0.702128
73 MAN MAN MAN MAN MAN MAN MAN 0.404255 0.942857
74 LAG 0.402299 0.607143
75 BMA BMA BMA BMA GLA BMA GLA 0.4 0.868421
76 BGC XGP 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC 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 : 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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