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 XYS BGC B:502;
A:502;
Valid;
Valid;
none;
none;
submit data
636.553 n/a O(C1O...
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: BGC BGC XYS BGC; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS BGC 1 1
2 GLC BGC BGC XYS BGC XYS XYS 0.898551 1
3 BGC BGC BGC XYS BGC XYS XYS 0.898551 1
4 BGC BGC XYS BGC XYS BGC XYS 0.898551 1
5 GLC BGC BGC BGC XYS BGC XYS XYS 0.837838 0.972222
6 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.833333 1
7 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.833333 1
8 BGC BGC BGC XYS BGC BGC 0.833333 1
9 GLC GLC BGC XYS BGC XYS 0.805556 1
10 GLC GLC XYS XYS 0.779412 0.971429
11 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.765432 1
12 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.765432 1
13 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.765432 1
14 GAL BGC BGC BGC XYS XYS 0.765432 1
15 GLC BGC BGC XYS BGC XYS XYS GAL 0.765432 1
16 BGC BGC BGC XYS BGC XYS GAL 0.716049 1
17 GAL BGC BGC BGC XYS BGC XYS 0.716049 1
18 GLC GLC GLC BGC 0.704225 0.942857
19 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.635294 0.972222
20 BGC BGC XYS BGC XYS GAL 0.635294 0.972222
21 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.635294 0.972222
22 NBG BGC BGC XYS BGC XYS XYS 0.635294 0.744681
23 BGC BGC BGC XYS GAL 0.62963 1
24 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.61194 0.942857
25 CTT 0.61194 0.942857
26 BGC BGC BGC BGC BGC BGC 0.61194 0.942857
27 GLC GAL GAL 0.61194 0.942857
28 CE6 0.61194 0.942857
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.61194 0.942857
30 MLR 0.61194 0.942857
31 MAN MAN BMA BMA BMA BMA 0.61194 0.942857
32 GLA GAL GLC 0.61194 0.942857
33 BGC GLC GLC GLC GLC 0.61194 0.942857
34 BGC GLC GLC 0.61194 0.942857
35 CE5 0.61194 0.942857
36 MAN BMA BMA BMA BMA 0.61194 0.942857
37 BGC GLC GLC GLC GLC GLC GLC 0.61194 0.942857
38 BMA MAN BMA 0.61194 0.942857
39 GLC GLC GLC GLC GLC 0.61194 0.942857
40 CEY 0.61194 0.942857
41 GLC BGC BGC 0.61194 0.942857
42 GLC GLC GLC GLC GLC GLC GLC GLC 0.61194 0.942857
43 BMA BMA BMA 0.61194 0.942857
44 CTR 0.61194 0.942857
45 MT7 0.61194 0.942857
46 GLC BGC BGC BGC BGC 0.61194 0.942857
47 BMA BMA BMA BMA BMA BMA 0.61194 0.942857
48 MTT 0.61194 0.942857
49 GLC BGC BGC BGC BGC BGC 0.61194 0.942857
50 DXI 0.61194 0.942857
51 GAL GAL GAL 0.61194 0.942857
52 BGC BGC BGC GLC 0.61194 0.942857
53 CEX 0.61194 0.942857
54 BGC GLC GLC GLC 0.61194 0.942857
55 CT3 0.61194 0.942857
56 GLC GLC BGC 0.61194 0.942857
57 BMA BMA BMA BMA BMA 0.61194 0.942857
58 B4G 0.61194 0.942857
59 MAN BMA BMA 0.61194 0.942857
60 GLC BGC GLC 0.61194 0.942857
61 GLC GLC GLC GLC GLC GLC GLC 0.61194 0.942857
62 GLC GLC BGC GLC GLC GLC GLC 0.61194 0.942857
63 CE8 0.61194 0.942857
64 GLC GLC GLC GLC GLC GLC 0.586667 0.942857
65 BMA BMA GLA BMA BMA 0.584416 0.942857
66 MAN BMA BMA BMA BMA BMA 0.577465 0.916667
67 BMA BMA BMA BMA BMA BMA MAN 0.577465 0.916667
68 GAL BGC BGC XYS 0.575 1
69 CBK 0.552239 0.942857
70 LAT 0.552239 0.942857
71 B2G 0.552239 0.942857
72 GAL BGC 0.552239 0.942857
73 GLC BGC 0.552239 0.942857
74 BMA GAL 0.552239 0.942857
75 BGC BMA 0.552239 0.942857
76 MAL MAL 0.552239 0.916667
77 MAB 0.552239 0.942857
78 LBT 0.552239 0.942857
79 GLA GAL 0.552239 0.942857
80 MAL 0.552239 0.942857
81 CBI 0.552239 0.942857
82 BGC GLC 0.552239 0.942857
83 GLA GLA 0.552239 0.942857
84 BGC GAL 0.552239 0.942857
85 N9S 0.552239 0.942857
86 GAL GLC 0.552239 0.942857
87 BMA BMA 0.552239 0.942857
88 GLC GAL 0.552239 0.942857
89 BGC BGC BGC BGC 0.539474 0.942857
90 BGC BGC BGC BGC BGC BGC BGC BGC 0.539474 0.942857
91 GLO BGC BGC XYS BGC XYS XYS 0.520833 0.972222
92 BGC BGC GLC 0.493333 0.942857
93 GLA GAL GAL 0.486842 0.942857
94 GLA GAL BGC 0.486842 0.942857
95 GLC GLC FRU 0.482353 0.871795
96 GLC GLC GLC GLC 0.481013 0.942857
97 NGA GAL BGC 0.47619 0.702128
98 LAT GLA 0.471429 0.942857
99 GLC GLC XYP 0.469136 0.942857
100 BMA BMA BMA BMA GLA BMA GLA 0.464646 0.85
101 G2F BGC BGC BGC BGC BGC 0.4625 0.825
102 ABD 0.461538 0.717391
103 BMA MAN 0.445946 0.916667
104 GAL NGA GLA BGC GAL 0.44086 0.702128
105 DEL 0.434211 0.971429
106 GLA EGA 0.434211 0.891892
107 GLC GLC GLC G6D ADH GLC 0.431373 0.693878
108 NGA GLA GAL BGC 0.430108 0.702128
109 GLC GLC GLC GLC BGC 0.426667 0.942857
110 GLC GLC GLC 0.426667 0.942857
111 MAN MAN MAN 0.426667 0.942857
112 GLC GLC GLC GLC GLC BGC 0.426667 0.942857
113 5GO 0.425 0.634615
114 GLA GAL BGC 5VQ 0.425 0.846154
115 GLC GLC G6D ACI GLC GLC GLC 0.424242 0.75
116 GLC GLC XYS 0.423529 0.916667
117 BGC BGC G2F SHG 0.422222 0.804878
118 GLC GLC ACI G6D GLC GLC 0.421569 0.702128
119 GLC GLC DAF BGC 0.421569 0.702128
120 GLC GLC AGL HMC GLC 0.421569 0.702128
121 ACR GLC GLC GLC 0.421569 0.702128
122 GLA GLC 0.418919 0.942857
123 GLA BGC 0.418919 0.942857
124 BMA GLA 0.418919 0.942857
125 MLB 0.418919 0.942857
126 GAL GAL 0.418919 0.942857
127 BGC GLA 0.418919 0.942857
128 LAK 0.418919 0.942857
129 MAN BMA 0.418919 0.942857
130 GLA BMA 0.418919 0.942857
131 GAL BGC NAG GAL 0.417582 0.702128
132 BGC GAL FUC 0.416667 0.916667
133 GLC GAL FUC 0.416667 0.916667
134 LAT FUC 0.416667 0.916667
135 FUC LAT 0.416667 0.916667
136 OXZ BGC BGC 0.416667 0.729167
137 G2I 0.416667 0.813953
138 G3I 0.416667 0.813953
139 FUC GAL GLC 0.416667 0.916667
140 DR5 0.413333 0.891892
141 MMA MAN 0.413333 0.891892
142 MAN MAN MAN MAN 0.411765 0.942857
143 MAN MAN BMA MAN 0.411765 0.942857
144 GAC 0.410526 0.772727
145 DAF BGC GLC 0.410526 0.75
146 ACI GLD GLC GAL 0.410526 0.75
147 DAF GLC GLC 0.410526 0.75
148 TXT 0.410526 0.772727
149 MAL EDO 0.410256 0.944444
150 GLA GAL GLC NBU 0.409639 0.804878
151 AAO 0.407767 0.702128
152 ARE 0.407767 0.702128
153 MAN BMA MAN MAN MAN 0.406977 0.942857
154 M5S 0.406977 0.942857
155 6SA 0.405405 0.702128
156 GLC GAL NAG GAL 0.404255 0.702128
157 LAG 0.402299 0.607143
158 SGA BGC 0.4 0.673469
159 GLC GLC GLC PO4 SGC GLC 0.4 0.647059
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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