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(C1O...
GAL BGC BGC XYS B:503;
Valid;
none;
submit data
636.553 n/a O(C1O...
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 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[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4YHG - CT3 C18 H32 O16 C([C@@H]1[....
2 5H4R - CTT C24 H42 O21 C([C@@H]1[....
3 4W88 - GAL BGC BGC XYS n/a n/a
4 4W89 - CTR C18 H32 O16 C([C@@H]1[....
5 4W87 - BGC BGC XYS BGC n/a n/a
6 4W85 - BGC C6 H12 O6 C([C@@H]1[....
7 3AYS - CT3 C18 H32 O16 C([C@@H]1[....
8 2JEQ - GAL BGC BGC BGC XYS BGC XYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL BGC BGC BGC XYS XYS; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS BGC GAL XYS BGC XYS GAL 1 1
2 GAL XYS XYS BGC BGC BGC XYS GAL BGC 1 1
3 GLC BGC BGC XYS BGC XYS XYS GAL GAL 1 1
4 GAL BGC BGC BGC XYS XYS 1 1
5 GLC BGC BGC XYS BGC XYS XYS 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 XYS BGC BGC XYS XYS GAL GAL 0.855422 0.972222
11 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.855422 0.972222
12 BGC BGC BGC XYS BGC XYS XYS 0.848101 1
13 GLC BGC BGC XYS BGC XYS XYS 0.848101 1
14 BGC BGC XYS BGC XYS BGC XYS 0.848101 1
15 GLC GLC BGC XYS BGC XYS 0.835443 1
16 GLC BGC BGC BGC XYS BGC XYS XYS 0.819277 0.972222
17 BGC BGC BGC XYS BGC BGC 0.814815 1
18 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.814815 1
19 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.814815 1
20 BGC BGC XYS BGC 0.765432 1
21 GAL BGC BGC XYS 0.7625 1
22 GLC GLC XYS XYS 0.7 0.971429
23 NBG BGC BGC XYS BGC XYS XYS 0.621053 0.744681
24 BMA BMA GLA BMA BMA 0.593023 0.942857
25 GLC GLC GLC BGC 0.581395 0.942857
26 GLO BGC BGC XYS BGC XYS XYS 0.518868 0.972222
27 BMA BMA BMA 0.518519 0.942857
28 CE5 0.518519 0.942857
29 CE8 0.518519 0.942857
30 MTT 0.518519 0.942857
31 CTT 0.518519 0.942857
32 DXI 0.518519 0.942857
33 GLC BGC BGC BGC BGC BGC 0.518519 0.942857
34 GLA GAL GLC 0.518519 0.942857
35 GAL GAL GAL 0.518519 0.942857
36 CEX 0.518519 0.942857
37 B4G 0.518519 0.942857
38 BGC GLC GLC 0.518519 0.942857
39 BMA BMA BMA BMA BMA 0.518519 0.942857
40 BMA MAN BMA 0.518519 0.942857
41 GLC GLC GLC GLC GLC 0.518519 0.942857
42 BGC GLC GLC GLC 0.518519 0.942857
43 BGC BGC BGC GLC 0.518519 0.942857
44 BGC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
45 CTR 0.518519 0.942857
46 MLR 0.518519 0.942857
47 GLC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
48 GLC GLC BGC GLC GLC GLC GLC 0.518519 0.942857
49 BGC BGC BGC BGC BGC BGC 0.518519 0.942857
50 CT3 0.518519 0.942857
51 GLC GLC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
52 GLC GAL GAL 0.518519 0.942857
53 MAN MAN BMA BMA BMA BMA 0.518519 0.942857
54 BGC GLC GLC GLC GLC 0.518519 0.942857
55 GLC BGC BGC BGC BGC 0.518519 0.942857
56 MT7 0.518519 0.942857
57 GLC BGC BGC 0.518519 0.942857
58 GLC BGC GLC 0.518519 0.942857
59 MAN BMA BMA 0.518519 0.942857
60 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.518519 0.942857
61 CE6 0.518519 0.942857
62 GLC GLC BGC 0.518519 0.942857
63 BMA BMA BMA BMA BMA BMA 0.518519 0.942857
64 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.518519 0.942857
65 MAN BMA BMA BMA BMA 0.518519 0.942857
66 CEY 0.518519 0.942857
67 LBT 0.506329 0.942857
68 CBI 0.506329 0.942857
69 GLA GLA 0.506329 0.942857
70 BGC GAL 0.506329 0.942857
71 BGC GLC 0.506329 0.942857
72 LAT 0.506329 0.942857
73 GLC GAL 0.506329 0.942857
74 BMA GAL 0.506329 0.942857
75 BGC BMA 0.506329 0.942857
76 CBK 0.506329 0.942857
77 GAL GLC 0.506329 0.942857
78 MAL MAL 0.506329 0.916667
79 MAB 0.506329 0.942857
80 GAL BGC 0.506329 0.942857
81 GLA GAL 0.506329 0.942857
82 B2G 0.506329 0.942857
83 BMA BMA 0.506329 0.942857
84 GLC BGC 0.506329 0.942857
85 N9S 0.506329 0.942857
86 MAL 0.506329 0.942857
87 GLC GLC GLC GLC GLC GLC 0.505618 0.942857
88 BMA BMA BMA BMA BMA BMA MAN 0.494118 0.916667
89 MAN BMA BMA BMA BMA BMA 0.494118 0.916667
90 BMA BMA BMA BMA GLA BMA GLA 0.481481 0.85
91 BMA MAN 0.46988 0.916667
92 BGC BGC BGC BGC 0.466667 0.942857
93 BGC BGC BGC BGC BGC BGC BGC BGC 0.466667 0.942857
94 GLA GAL GAL 0.454545 0.942857
95 GLA GAL BGC 0.454545 0.942857
96 ABD 0.436893 0.717391
97 GLC GLC GLC GLC 0.434783 0.942857
98 BGC BGC GLC 0.426966 0.942857
99 GLC GLC XYP 0.410526 0.942857
100 GLC GAL FUC 0.410526 0.916667
101 FUC LAT 0.410526 0.916667
102 BGC GAL FUC 0.410526 0.916667
103 FUC GAL GLC 0.410526 0.916667
104 LAT FUC 0.410526 0.916667
105 GLC GLC FRU 0.41 0.871795
106 MAN MAN MAN BMA MAN 0.405941 0.942857
107 GLC GLC G6D ACI GLC GLC GLC 0.405405 0.75
108 LAT GLA 0.404762 0.942857
109 G2F BGC BGC BGC BGC BGC 0.404255 0.825
110 GLC GLC ACI G6D GLC GLC 0.403509 0.702128
111 GLC GLC AGL HMC GLC 0.403509 0.702128
112 ACR GLC GLC GLC 0.403509 0.702128
113 GLC GLC DAF BGC 0.403509 0.702128
114 GLC GLC GLC G6D ADH GLC 0.4 0.693878
Ligand no: 2; Ligand: GAL BGC BGC XYS; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL BGC BGC XYS 1 1
2 BGC BGC BGC XYS GAL 0.884058 1
3 GAL BGC BGC BGC XYS BGC XYS 0.802632 1
4 BGC BGC BGC XYS BGC XYS GAL 0.802632 1
5 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.7625 1
6 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.7625 1
7 GAL BGC BGC BGC XYS XYS 0.7625 1
8 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.7625 1
9 GLC BGC BGC XYS BGC XYS XYS GAL 0.7625 1
10 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.691358 0.972222
11 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.691358 0.972222
12 BGC BGC XYS BGC XYS GAL 0.691358 0.972222
13 GLC GLC BGC XYS BGC XYS 0.684211 1
14 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.666667 1
15 BGC BGC BGC XYS BGC BGC 0.666667 1
16 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.666667 1
17 GLC GLC XYS XYS 0.630137 0.971429
18 GLC BGC BGC XYS BGC XYS XYS 0.6125 1
19 BGC BGC XYS BGC XYS BGC XYS 0.6125 1
20 BGC BGC BGC XYS BGC XYS XYS 0.6125 1
21 GLC BGC BGC BGC XYS BGC XYS XYS 0.595238 0.972222
22 BMA MAN 0.590909 0.916667
23 BMA BMA GLA BMA BMA 0.578947 0.942857
24 BGC BGC XYS BGC 0.575 1
25 BMA GAL 0.569231 0.942857
26 CBI 0.569231 0.942857
27 BMA BMA 0.569231 0.942857
28 GAL BGC 0.569231 0.942857
29 BGC GLC 0.569231 0.942857
30 GLA GAL 0.569231 0.942857
31 MAB 0.569231 0.942857
32 BGC BMA 0.569231 0.942857
33 CBK 0.569231 0.942857
34 GAL GLC 0.569231 0.942857
35 GLA GLA 0.569231 0.942857
36 GLC BGC 0.569231 0.942857
37 GLC GAL 0.569231 0.942857
38 N9S 0.569231 0.942857
39 B2G 0.569231 0.942857
40 BGC GAL 0.569231 0.942857
41 LBT 0.569231 0.942857
42 LAT 0.569231 0.942857
43 MAL MAL 0.569231 0.916667
44 MAL 0.569231 0.942857
45 GLC BGC BGC BGC BGC 0.536232 0.942857
46 BGC GLC GLC 0.536232 0.942857
47 BGC GLC GLC GLC GLC 0.536232 0.942857
48 BGC GLC GLC GLC GLC GLC GLC 0.536232 0.942857
49 CE5 0.536232 0.942857
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.536232 0.942857
51 GLC GLC GLC GLC GLC GLC GLC 0.536232 0.942857
52 BMA MAN BMA 0.536232 0.942857
53 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.536232 0.942857
54 CE6 0.536232 0.942857
55 MTT 0.536232 0.942857
56 GLA GAL GLC 0.536232 0.942857
57 B4G 0.536232 0.942857
58 BGC BGC BGC BGC BGC BGC 0.536232 0.942857
59 BMA BMA BMA BMA BMA BMA 0.536232 0.942857
60 GAL GAL GAL 0.536232 0.942857
61 MT7 0.536232 0.942857
62 BMA BMA BMA BMA BMA 0.536232 0.942857
63 GLC GAL GAL 0.536232 0.942857
64 GLC BGC GLC 0.536232 0.942857
65 GLC GLC BGC 0.536232 0.942857
66 GLC GLC BGC GLC GLC GLC GLC 0.536232 0.942857
67 CT3 0.536232 0.942857
68 BMA BMA BMA 0.536232 0.942857
69 CTT 0.536232 0.942857
70 CTR 0.536232 0.942857
71 DXI 0.536232 0.942857
72 GLC BGC BGC BGC BGC BGC 0.536232 0.942857
73 MAN BMA BMA BMA BMA 0.536232 0.942857
74 GLC GLC GLC GLC GLC 0.536232 0.942857
75 MAN BMA BMA 0.536232 0.942857
76 BGC BGC BGC GLC 0.536232 0.942857
77 CEX 0.536232 0.942857
78 GLC GLC GLC GLC GLC GLC GLC GLC 0.536232 0.942857
79 GLC BGC BGC 0.536232 0.942857
80 BGC GLC GLC GLC 0.536232 0.942857
81 CEY 0.536232 0.942857
82 CE8 0.536232 0.942857
83 MAN MAN BMA BMA BMA BMA 0.536232 0.942857
84 MLR 0.536232 0.942857
85 MAN BMA BMA BMA BMA BMA 0.506849 0.916667
86 BMA BMA BMA BMA BMA BMA MAN 0.506849 0.916667
87 GLC GLC GLC BGC 0.506329 0.942857
88 GLA GAL BGC 0.5 0.942857
89 GLC GLC GLC GLC GLC GLC 0.5 0.942857
90 GLA GAL GAL 0.5 0.942857
91 AHR XYS XYS 0.475 0.918919
92 BGC BGC BGC BGC BGC BGC BGC BGC 0.474359 0.942857
93 BGC BGC BGC BGC 0.474359 0.942857
94 GAL FUC 0.472222 0.888889
95 BGC BGC GLC 0.466667 0.942857
96 LAT FUC 0.4625 0.916667
97 FUC GAL GLC 0.4625 0.916667
98 FUC LAT 0.4625 0.916667
99 GLC GAL FUC 0.4625 0.916667
100 BGC GAL FUC 0.4625 0.916667
101 BMA MAN MAN 0.460526 0.942857
102 GAL BGC NAG GAL 0.45977 0.702128
103 BMA BMA BMA BMA GLA BMA GLA 0.459184 0.85
104 AHR XYP XYP XYP 0.458824 0.918919
105 NBG BGC BGC XYS BGC XYS XYS 0.457447 0.744681
106 MAN MAN MAN BMA MAN 0.453488 0.942857
107 BMA BMA MAN 0.452055 0.916667
108 GLA EGA 0.445946 0.891892
109 GLC GLC XYP 0.444444 0.942857
110 2M4 0.442857 0.942857
111 MAN MAN 0.442857 0.942857
112 LAT GLA 0.442857 0.942857
113 BGC BGC 0.442857 0.942857
114 GLA MBG 0.442857 0.891892
115 MAN MAN BMA 0.44 0.942857
116 ABD 0.43956 0.717391
117 G2F BGC BGC BGC BGC BGC 0.4375 0.825
118 LB2 0.43662 0.942857
119 MAN GLC 0.43662 0.942857
120 M3M 0.43662 0.942857
121 U63 0.432432 0.846154
122 GAL GAL SO4 0.425 0.673469
123 MMA MAN 0.424658 0.891892
124 DR5 0.424658 0.891892
125 XYS GAL FUC 0.423529 0.944444
126 MAN MAN MAN MAN 0.421687 0.942857
127 MAN MAN BMA MAN 0.421687 0.942857
128 MAL EDO 0.421053 0.944444
129 BGC GLA GAL FUC 0.420455 0.916667
130 GLC GLC GLC GLC 0.419753 0.942857
131 MAN BMA MAN MAN MAN 0.416667 0.942857
132 M5S 0.416667 0.942857
133 MAN BMA 0.410959 0.942857
134 BMA GLA 0.410959 0.942857
135 GLA GLC 0.410959 0.942857
136 LAK 0.410959 0.942857
137 BGC GLA 0.410959 0.942857
138 GAL GAL 0.410959 0.942857
139 GLA BGC 0.410959 0.942857
140 GLA BMA 0.410959 0.942857
141 MLB 0.410959 0.942857
142 BGC BGC BGC ASO BGC BGC ASO 0.407895 0.942857
143 BGC BGC BGC BGC BGC 0.407895 0.942857
144 GLC BGC BGC BGC 0.407895 0.942857
145 GLC BGC BGC BGC BGC BGC BGC 0.407895 0.942857
146 BGC BGC BGC GLC BGC BGC 0.407895 0.942857
147 BGC BGC BGC 0.407895 0.942857
148 BGC GAL NAG GAL 0.406593 0.702128
149 GAL NAG GAL BGC 0.406593 0.702128
150 LAT NAG GAL 0.406593 0.702128
151 GLC G6D ACI GLC 0.40625 0.75
152 GLC ACI GLD GLC 0.40625 0.75
153 GLC G6D ADH GLC 0.40625 0.75
154 MAN MAN MAN BMA MAN MAN MAN 0.40625 0.891892
155 GLC ACI G6D BGC 0.40625 0.75
156 NAG MAN GAL MAN MAN NAG GAL 0.405941 0.66
157 NAG BMA 0.402439 0.66
158 FUC BGC GAL 0.402439 0.916667
159 NPJ 0.402299 0.6
160 GLC GLC XYS 0.4 0.916667
161 DOM 0.4 1
162 GLC GLC GLC GLC BGC 0.4 0.942857
163 MAN MAN MAN 0.4 0.942857
164 BGC BGC G2F SHG 0.4 0.804878
165 NLC 0.4 0.702128
166 GAL NDG 0.4 0.702128
167 NDG GAL 0.4 0.702128
168 GLC GLC GLC GLC GLC BGC 0.4 0.942857
169 GLA GAL BGC 5VQ 0.4 0.846154
170 GLC GLC GLC 0.4 0.942857
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: 2
This union binding pocket(no: 1) in the query (biounit: 4w88.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MGD GLC GAL GAL 0.003173 0.43068 7.05882
2 5D9O BGC BGC BGC BGC 0.0000115 0.57069 43.8235
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