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(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 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: BGC BGC XYS BGC; Similar ligands found: 157
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS BGC 1 1
2 BGC BGC BGC XYS BGC XYS XYS 0.898551 1
3 GLC BGC BGC XYS BGC XYS XYS 0.898551 1
4 BGC BGC XYS BGC XYS BGC XYS 0.898551 1
5 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.833333 1
6 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.833333 1
7 BGC BGC BGC XYS BGC BGC 0.833333 1
8 GLC BGC BGC XYS BGC XYS XYS GAL 0.765432 1
9 GAL BGC BGC BGC XYS XYS 0.765432 1
10 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.765432 1
11 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.765432 1
12 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.765432 1
13 GAL BGC BGC BGC XYS BGC XYS 0.716049 1
14 BGC BGC BGC XYS BGC XYS GAL 0.716049 1
15 GLC GLC GLC BGC 0.704225 0.942857
16 NBG BGC BGC XYS BGC XYS XYS 0.635294 0.744681
17 BGC BGC XYS BGC XYS GAL 0.635294 0.972222
18 BGC BGC BGC XYS GAL 0.62963 1
19 B4G 0.61194 0.942857
20 BGC BGC GLC 0.61194 0.942857
21 GLC BGC GLC 0.61194 0.942857
22 CEY 0.61194 0.942857
23 MAN BMA BMA 0.61194 0.942857
24 BGC BGC BGC 0.61194 0.942857
25 CT3 0.61194 0.942857
26 GLA GAL GLC 0.61194 0.942857
27 CE8 0.61194 0.942857
28 BGC BGC BGC BGC BGC BGC 0.61194 0.942857
29 BGC GLC GLC GLC GLC 0.61194 0.942857
30 GLC GLC BGC 0.61194 0.942857
31 CTT 0.61194 0.942857
32 GAL GAL GAL 0.61194 0.942857
33 BGC GLC GLC GLC 0.61194 0.942857
34 BGC BGC BGC BGC 0.61194 0.942857
35 BMA BMA BMA BMA BMA BMA 0.61194 0.942857
36 GLC BGC BGC 0.61194 0.942857
37 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.61194 0.942857
38 MAN BMA BMA BMA BMA BMA 0.61194 0.942857
39 DXI 0.61194 0.942857
40 GLA GAL BGC 0.61194 0.942857
41 BGC BGC BGC GLC 0.61194 0.942857
42 BGC GLC GLC 0.61194 0.942857
43 BGC BGC BGC BGC BGC 0.61194 0.942857
44 MT7 0.61194 0.942857
45 BGC GLC GLC GLC GLC GLC GLC 0.61194 0.942857
46 BMA MAN BMA 0.61194 0.942857
47 MTT 0.61194 0.942857
48 CE6 0.61194 0.942857
49 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.61194 0.942857
50 CTR 0.61194 0.942857
51 BMA BMA BMA 0.61194 0.942857
52 MAN MAN BMA BMA BMA BMA 0.61194 0.942857
53 GLC BGC BGC BGC BGC 0.61194 0.942857
54 GLC BGC BGC BGC 0.61194 0.942857
55 GLC BGC BGC BGC BGC BGC 0.61194 0.942857
56 GLC GAL GAL 0.61194 0.942857
57 MAN BMA BMA BMA BMA 0.61194 0.942857
58 CEX 0.61194 0.942857
59 BMA BMA BMA BMA BMA 0.61194 0.942857
60 MLR 0.61194 0.942857
61 GLC GLC GLC GLC GLC 0.61194 0.942857
62 CE5 0.61194 0.942857
63 BMA BMA GLA BMA BMA 0.584416 0.942857
64 GAL BGC BGC XYS 0.575 1
65 XYT 0.554054 0.733333
66 N9S 0.552239 0.942857
67 MAB 0.552239 0.942857
68 B2G 0.552239 0.942857
69 LBT 0.552239 0.942857
70 CBK 0.552239 0.942857
71 GLC GAL 0.552239 0.942857
72 BGC BMA 0.552239 0.942857
73 GLA GLA 0.552239 0.942857
74 GAL BGC 0.552239 0.942857
75 BGC GAL 0.552239 0.942857
76 GLA GAL 0.552239 0.942857
77 BMA GAL 0.552239 0.942857
78 CBI 0.552239 0.942857
79 LAT 0.552239 0.942857
80 MAL 0.552239 0.942857
81 BGC BGC BGC BGC BGC BGC BGC BGC 0.539474 0.942857
82 GLO BGC BGC XYS BGC XYS XYS 0.520833 0.972222
83 BMA BMA BMA BMA 0.5 0.888889
84 GLA GAL GAL 0.486842 0.942857
85 NGA GAL BGC 0.47619 0.702128
86 LAT GLA 0.471429 0.942857
87 GLC GLC XYP 0.469136 0.942857
88 G2F BGC BGC BGC BGC BGC 0.4625 0.825
89 ABD 0.461538 0.717391
90 BMA BMA 0.445946 0.916667
91 BGC BGC 0.445946 0.916667
92 GAL NGA GLA BGC GAL 0.44086 0.702128
93 MAN BMA MAN 0.4375 0.942857
94 GLA EGA 0.434211 0.891892
95 DEL 0.434211 0.971429
96 DAF BGC GLC 0.430108 0.73913
97 NGA GLA GAL BGC 0.430108 0.702128
98 ACI GLD GLC GAL 0.430108 0.73913
99 DAF GLC GLC 0.430108 0.73913
100 GLC GLC GLC GLC BGC 0.426667 0.942857
101 GLC GLC GLC 0.426667 0.942857
102 MAN MAN MAN 0.426667 0.942857
103 GLC GLC GLC GLC GLC BGC 0.426667 0.942857
104 BMA MAN MAN 0.426667 0.942857
105 5GO 0.425 0.634615
106 GLA GAL BGC 5VQ 0.425 0.846154
107 GLC GLC G6D ACI GLC GLC GLC 0.424242 0.73913
108 GLC GLC XYS 0.423529 0.916667
109 SGA BGC 0.419753 0.634615
110 GLC BGC 0.418919 0.942857
111 BMA GLA 0.418919 0.942857
112 GLA GLC 0.418919 0.942857
113 MLB 0.418919 0.942857
114 BGC GLA 0.418919 0.942857
115 LAK 0.418919 0.942857
116 GAL GAL 0.418919 0.942857
117 MAN MAN 0.418919 0.942857
118 GAL GLC 0.418919 0.942857
119 BGC GLC 0.418919 0.942857
120 MAN BMA 0.418919 0.942857
121 GLC GLC 0.418919 0.942857
122 GLA BMA 0.418919 0.942857
123 GLA BGC 0.418919 0.942857
124 BMA MAN 0.418919 0.942857
125 GAL BGC NAG GAL 0.417582 0.702128
126 FUC GAL GLC 0.416667 0.916667
127 OXZ BGC BGC 0.416667 0.729167
128 G2I 0.416667 0.813953
129 G3I 0.416667 0.813953
130 8B7 0.416667 0.916667
131 LAT FUC 0.416667 0.916667
132 GLC GAL FUC 0.416667 0.916667
133 BGC GAL FUC 0.416667 0.916667
134 DR5 0.413333 0.891892
135 MMA MAN 0.413333 0.891892
136 MAN MAN MAN MAN 0.411765 0.942857
137 MAN MAN BMA MAN 0.411765 0.942857
138 GAC 0.410526 0.772727
139 TXT 0.410526 0.772727
140 MAL EDO 0.410256 0.944444
141 GLA GAL GLC NBU 0.409639 0.804878
142 GAL GAL SO4 0.409639 0.634615
143 BMA MAN MAN MAN MAN 0.409091 0.942857
144 GLC GLC AGL HMC GLC 0.407767 0.673469
145 ACR GLC GLC GLC 0.407767 0.673469
146 AAO 0.407767 0.702128
147 GLC GLC ACI G6D GLC GLC 0.407767 0.673469
148 ARE 0.407767 0.702128
149 GLC GLC DAF BGC 0.407767 0.673469
150 M5S 0.406977 0.942857
151 MAN BMA MAN MAN MAN 0.406977 0.942857
152 GLC GLC GLC PO4 SGC GLC 0.405941 0.634615
153 6SA 0.405405 0.702128
154 GLC GAL NAG GAL 0.404255 0.702128
155 LAT NAG GAL 0.404255 0.702128
156 MAN MAN MAN MAN MAN MAN MAN 0.404255 0.942857
157 LAG 0.402299 0.607143
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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