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
GAL BGC BGC BGC XYS XYS A:504;
Valid;
none;
submit data
930.809 n/a O(CC1...
GAL BGC BGC XYS B:503;
Valid;
none;
submit data
636.553 n/a O(CC1...
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...
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 9 families.
1 4W88 - GAL BGC BGC XYS n/a n/a
2 4W89 - CTR C18 H32 O16 C([C@@H]1[....
3 4W87 - BGC BGC XYS BGC 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 8 families.
1 4W88 - GAL BGC BGC XYS n/a n/a
2 4W89 - CTR C18 H32 O16 C([C@@H]1[....
3 4W87 - BGC BGC XYS BGC 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 5 families.
1 5H4R - CTT C24 H42 O21 C([C@@H]1[....
2 4W88 - GAL BGC BGC XYS n/a n/a
3 4W89 - CTR C18 H32 O16 C([C@@H]1[....
4 4W87 - BGC BGC XYS BGC 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
Ligand no: 1; Ligand: GAL BGC BGC BGC XYS XYS; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC XYS BGC XYS XYS GAL 1 1
2 GAL XYS XYS BGC BGC BGC XYS GAL BGC 1 1
3 BGC BGC XYS BGC GAL XYS BGC XYS GAL 1 1
4 GAL BGC BGC BGC XYS XYS 1 1
5 GLC BGC BGC XYS BGC XYS XYS GAL GAL 1 1
6 GAL BGC BGC BGC XYS BGC XYS 0.949367 1
7 BGC BGC BGC XYS BGC XYS GAL 0.949367 1
8 BGC BGC BGC XYS GAL 0.860759 1
9 BGC BGC XYS BGC XYS GAL 0.855422 0.972222
10 BGC BGC BGC XYS BGC XYS XYS 0.848101 1
11 GLC BGC BGC XYS BGC XYS XYS 0.848101 1
12 BGC BGC XYS BGC XYS BGC XYS 0.848101 1
13 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.814815 1
14 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.814815 1
15 BGC BGC BGC XYS BGC BGC 0.814815 1
16 BGC BGC XYS BGC 0.765432 1
17 GAL BGC BGC XYS 0.7625 1
18 NBG BGC BGC XYS BGC XYS XYS 0.621053 0.744681
19 BMA BMA GLA BMA BMA 0.593023 0.942857
20 GLC GLC GLC BGC 0.581395 0.942857
21 GLO BGC BGC XYS BGC XYS XYS 0.518868 0.972222
22 GLC BGC BGC BGC BGC 0.518519 0.942857
23 CT3 0.518519 0.942857
24 BGC BGC BGC 0.518519 0.942857
25 BGC GLC GLC GLC 0.518519 0.942857
26 MTT 0.518519 0.942857
27 BGC BGC BGC BGC BGC BGC 0.518519 0.942857
28 BGC BGC GLC 0.518519 0.942857
29 MAN BMA BMA BMA BMA BMA 0.518519 0.942857
30 MAN MAN BMA BMA BMA BMA 0.518519 0.942857
31 BGC GLC GLC 0.518519 0.942857
32 CEY 0.518519 0.942857
33 BMA MAN BMA 0.518519 0.942857
34 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.518519 0.942857
35 B4G 0.518519 0.942857
36 GLC BGC BGC 0.518519 0.942857
37 MT7 0.518519 0.942857
38 BGC BGC BGC BGC BGC 0.518519 0.942857
39 GLA GAL BGC 0.518519 0.942857
40 CTT 0.518519 0.942857
41 BMA BMA BMA BMA BMA BMA 0.518519 0.942857
42 BMA BMA BMA BMA BMA 0.518519 0.942857
43 GLC GLC BGC 0.518519 0.942857
44 GLA GAL GLC 0.518519 0.942857
45 CE6 0.518519 0.942857
46 MAN BMA BMA 0.518519 0.942857
47 CEX 0.518519 0.942857
48 GLC GLC GLC GLC GLC 0.518519 0.942857
49 DXI 0.518519 0.942857
50 GLC BGC GLC 0.518519 0.942857
51 BGC GLC GLC GLC GLC 0.518519 0.942857
52 CE8 0.518519 0.942857
53 CE5 0.518519 0.942857
54 BGC BGC BGC BGC 0.518519 0.942857
55 GAL GAL GAL 0.518519 0.942857
56 BGC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
57 GLC GAL GAL 0.518519 0.942857
58 BMA BMA BMA 0.518519 0.942857
59 BGC BGC BGC GLC 0.518519 0.942857
60 CTR 0.518519 0.942857
61 MAN BMA BMA BMA BMA 0.518519 0.942857
62 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
63 GLC BGC BGC BGC 0.518519 0.942857
64 MLR 0.518519 0.942857
65 GLC BGC BGC BGC BGC BGC 0.518519 0.942857
66 GLA GAL 0.506329 0.942857
67 CBI 0.506329 0.942857
68 N9S 0.506329 0.942857
69 LAT 0.506329 0.942857
70 CBK 0.506329 0.942857
71 MAB 0.506329 0.942857
72 BGC BMA 0.506329 0.942857
73 GLC GAL 0.506329 0.942857
74 B2G 0.506329 0.942857
75 GAL BGC 0.506329 0.942857
76 GLA GLA 0.506329 0.942857
77 BMA GAL 0.506329 0.942857
78 BGC GAL 0.506329 0.942857
79 MAL 0.506329 0.942857
80 LBT 0.506329 0.942857
81 BMA BMA 0.46988 0.916667
82 BGC BGC 0.46988 0.916667
83 BGC BGC BGC BGC BGC BGC BGC BGC 0.466667 0.942857
84 XYT 0.460674 0.733333
85 GLA GAL GAL 0.454545 0.942857
86 ABD 0.436893 0.717391
87 BMA MAN MAN MAN MAN 0.418367 0.942857
88 MAN MAN MAN MAN MAN MAN MAN 0.413462 0.942857
89 MAN BMA MAN 0.413043 0.942857
90 8B7 0.410526 0.916667
91 FUC GAL GLC 0.410526 0.916667
92 LAT FUC 0.410526 0.916667
93 GLC GLC XYP 0.410526 0.942857
94 GLC GAL FUC 0.410526 0.916667
95 BGC GAL FUC 0.410526 0.916667
96 MAN MAN MAN BMA MAN 0.405941 0.942857
97 LAT GLA 0.404762 0.942857
98 G2F BGC BGC BGC BGC BGC 0.404255 0.825
Ligand no: 2; Ligand: GAL BGC BGC XYS; Similar ligands found: 163
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL BGC BGC XYS 1 1
2 BGC BGC BGC XYS GAL 0.884058 1
3 BGC BGC BGC XYS BGC XYS GAL 0.802632 1
4 GAL BGC BGC BGC XYS BGC XYS 0.802632 1
5 GAL BGC BGC BGC XYS XYS 0.7625 1
6 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.7625 1
7 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.7625 1
8 GLC BGC BGC XYS BGC XYS XYS GAL 0.7625 1
9 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.7625 1
10 BGC BGC XYS BGC XYS GAL 0.691358 0.972222
11 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.666667 1
12 BGC BGC BGC XYS BGC BGC 0.666667 1
13 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.666667 1
14 BGC BGC BGC XYS BGC XYS XYS 0.6125 1
15 BGC BGC XYS BGC XYS BGC XYS 0.6125 1
16 GLC BGC BGC XYS BGC XYS XYS 0.6125 1
17 BGC BGC 0.590909 0.916667
18 BMA BMA 0.590909 0.916667
19 BMA BMA GLA BMA BMA 0.578947 0.942857
20 BGC BGC XYS BGC 0.575 1
21 GAL BGC 0.569231 0.942857
22 CBI 0.569231 0.942857
23 BMA GAL 0.569231 0.942857
24 LAT 0.569231 0.942857
25 LBT 0.569231 0.942857
26 CBK 0.569231 0.942857
27 B2G 0.569231 0.942857
28 MAL 0.569231 0.942857
29 MAB 0.569231 0.942857
30 N9S 0.569231 0.942857
31 BGC BMA 0.569231 0.942857
32 GLC GAL 0.569231 0.942857
33 BGC GAL 0.569231 0.942857
34 GLA GAL 0.569231 0.942857
35 GLA GLA 0.569231 0.942857
36 B4G 0.536232 0.942857
37 DXI 0.536232 0.942857
38 BGC BGC BGC BGC 0.536232 0.942857
39 GLC BGC BGC BGC BGC 0.536232 0.942857
40 MAN MAN BMA BMA BMA BMA 0.536232 0.942857
41 GLC GLC BGC 0.536232 0.942857
42 GLC BGC BGC 0.536232 0.942857
43 MAN BMA BMA BMA BMA BMA 0.536232 0.942857
44 GAL GAL GAL 0.536232 0.942857
45 BGC GLC GLC GLC GLC 0.536232 0.942857
46 MAN BMA BMA 0.536232 0.942857
47 MLR 0.536232 0.942857
48 BGC GLC GLC GLC 0.536232 0.942857
49 CT3 0.536232 0.942857
50 GLA GAL GLC 0.536232 0.942857
51 BMA BMA BMA BMA BMA 0.536232 0.942857
52 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.536232 0.942857
53 BGC BGC BGC BGC BGC BGC 0.536232 0.942857
54 MAN BMA BMA BMA BMA 0.536232 0.942857
55 CE8 0.536232 0.942857
56 CEY 0.536232 0.942857
57 CTT 0.536232 0.942857
58 BGC BGC BGC GLC 0.536232 0.942857
59 GLC BGC BGC BGC 0.536232 0.942857
60 BGC BGC BGC BGC BGC 0.536232 0.942857
61 GLC BGC GLC 0.536232 0.942857
62 BGC GLC GLC GLC GLC GLC GLC 0.536232 0.942857
63 CE5 0.536232 0.942857
64 MT7 0.536232 0.942857
65 GLC BGC BGC BGC BGC BGC 0.536232 0.942857
66 GLC GAL GAL 0.536232 0.942857
67 CEX 0.536232 0.942857
68 GLC GLC GLC GLC GLC 0.536232 0.942857
69 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.536232 0.942857
70 BMA BMA BMA 0.536232 0.942857
71 BGC GLC GLC 0.536232 0.942857
72 BMA BMA BMA BMA BMA BMA 0.536232 0.942857
73 MTT 0.536232 0.942857
74 BMA MAN BMA 0.536232 0.942857
75 CE6 0.536232 0.942857
76 BGC BGC GLC 0.536232 0.942857
77 GLA GAL BGC 0.536232 0.942857
78 BGC BGC BGC 0.536232 0.942857
79 CTR 0.536232 0.942857
80 GLC GLC GLC BGC 0.506329 0.942857
81 GLA GAL GAL 0.5 0.942857
82 AHR XYS XYS 0.475 0.918919
83 BGC BGC BGC BGC BGC BGC BGC BGC 0.474359 0.942857
84 GAL FUC 0.472222 0.888889
85 BMA MAN MAN MAN MAN 0.46988 0.942857
86 LAT FUC 0.4625 0.916667
87 GLC GAL FUC 0.4625 0.916667
88 BGC GAL FUC 0.4625 0.916667
89 FUC GAL GLC 0.4625 0.916667
90 8B7 0.4625 0.916667
91 GAL BGC NAG GAL 0.45977 0.702128
92 AHR XYP XYP XYP 0.458824 0.918919
93 NBG BGC BGC XYS BGC XYS XYS 0.457447 0.744681
94 BMA MAN MAN MAN 0.454545 0.942857
95 MAN MAN MAN BMA MAN 0.453488 0.942857
96 MAN BMA MAN 0.448718 0.942857
97 XYT 0.448718 0.733333
98 GLA EGA 0.445946 0.891892
99 GLC GLC XYP 0.444444 0.942857
100 LAT GLA 0.442857 0.942857
101 2M4 0.442857 0.942857
102 GLA MBG 0.442857 0.891892
103 BMA BMA MAN 0.44 0.942857
104 MAN MAN BMA 0.44 0.942857
105 ABD 0.43956 0.717391
106 G2F BGC BGC BGC BGC BGC 0.4375 0.825
107 LB2 0.43662 0.942857
108 NGR 0.43662 0.942857
109 M3M 0.43662 0.942857
110 MAN GLC 0.43662 0.942857
111 U63 0.432432 0.846154
112 GAL NAG GAL BGC 0.430108 0.708333
113 MAN MAN MAN MAN MAN MAN MAN 0.428571 0.942857
114 DR5 0.424658 0.891892
115 MMA MAN 0.424658 0.891892
116 XYS GAL FUC 0.423529 0.944444
117 MAN MAN BMA MAN 0.421687 0.942857
118 MAN MAN MAN MAN 0.421687 0.942857
119 MAL EDO 0.421053 0.944444
120 BGC GLA GAL FUC 0.420455 0.916667
121 M5S 0.416667 0.942857
122 MAN BMA MAN MAN MAN 0.416667 0.942857
123 NOJ GLC 0.415584 0.702128
124 BQZ 0.411765 0.857143
125 BGC GLC 0.410959 0.942857
126 BGC GLA 0.410959 0.942857
127 MAN MAN 0.410959 0.942857
128 GLC BGC 0.410959 0.942857
129 BMA GLA 0.410959 0.942857
130 LAK 0.410959 0.942857
131 GAL GLC 0.410959 0.942857
132 GAL GAL 0.410959 0.942857
133 MLB 0.410959 0.942857
134 MAN BMA 0.410959 0.942857
135 GLC GLC 0.410959 0.942857
136 GLA BMA 0.410959 0.942857
137 GLA GLC 0.410959 0.942857
138 GLA BGC 0.410959 0.942857
139 BMA MAN 0.410959 0.942857
140 GLC BGC BGC BGC BGC BGC BGC 0.407895 0.942857
141 BGC BGC BGC GLC BGC BGC 0.407895 0.942857
142 BGC GAL NAG GAL 0.406593 0.702128
143 GAL NAG GAL GLC 0.406593 0.702128
144 MAN MAN MAN BMA MAN MAN MAN 0.40625 0.891892
145 GLC G6D ADH GLC 0.40625 0.73913
146 GLC ACI GLD GLC 0.40625 0.73913
147 GLC G6D ACI GLC 0.40625 0.73913
148 GLC ACI G6D BGC 0.40625 0.73913
149 NAG BMA 0.402439 0.66
150 GAL GAL SO4 0.402439 0.634615
151 FUC BGC GAL 0.402439 0.916667
152 NPJ 0.402299 0.6
153 GLC GLC GLC GLC GLC BGC 0.4 0.942857
154 GLC GLC XYS 0.4 0.916667
155 NLC 0.4 0.702128
156 GLC GLC GLC 0.4 0.942857
157 NDG GAL 0.4 0.702128
158 GLC GLC GLC GLC BGC 0.4 0.942857
159 BMA MAN MAN 0.4 0.942857
160 DOM 0.4 1
161 MAN MAN MAN 0.4 0.942857
162 GAL NDG 0.4 0.702128
163 GLA GAL BGC 5VQ 0.4 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W88; Ligand: GAL BGC BGC 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: 4w88.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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