Receptor
PDB id Resolution Class Description Source Keywords
5E1Q 1.94 Å EC: 3.2.1.22 MUTANT (D415G) GH97 ALPHA-GALACTOSIDASE IN COMPLEX WITH GAL- BACTEROIDES THETAIOTAOMICRON (STRAIN A/ DSM 2079 / NCTC 10582 / E50 / VPI-5482) ALPHA-GALACTOSIDASE HYDROLASE
Ref.: EFFICIENT SYNTHESIS OF ALPHA-GALACTOSYL OLIGOSACCHA USING A MUTANT BACTEROIDES THETAIOTAOMICRON RETAINI ALPHA-GALACTOSIDASE (BTGH97B). FEBS J. V. 284 766 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:704;
B:704;
B:705;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CA A:701;
B:701;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
BGC GLA GAL D:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
504.438 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E1Q 1.94 Å EC: 3.2.1.22 MUTANT (D415G) GH97 ALPHA-GALACTOSIDASE IN COMPLEX WITH GAL- BACTEROIDES THETAIOTAOMICRON (STRAIN A/ DSM 2079 / NCTC 10582 / E50 / VPI-5482) ALPHA-GALACTOSIDASE HYDROLASE
Ref.: EFFICIENT SYNTHESIS OF ALPHA-GALACTOSYL OLIGOSACCHA USING A MUTANT BACTEROIDES THETAIOTAOMICRON RETAINI ALPHA-GALACTOSIDASE (BTGH97B). FEBS J. V. 284 766 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5E1Q - BGC GLA GAL n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5E1Q - BGC GLA GAL n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5E1Q - BGC GLA GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GLA GAL; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLA GAL 1 1
2 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.765957 1
3 GLC GLC GLC GLC BGC GLC GLC 0.765957 1
4 MAN BMA BMA BMA BMA BMA BMA 0.765957 1
5 MGL GAL 0.723404 0.942857
6 BGC 5VQ GAL GLA 0.679245 0.891892
7 G2F SHG BGC BGC 0.679245 0.891892
8 MAN BMA BMA 0.679245 0.942857
9 GLC EDO GLC 0.666667 0.942857
10 GLC NBU GAL GLA 0.642857 0.846154
11 G2F BGC BGC BGC BGC BGC 0.642857 0.868421
12 BGC BGC BGC BGC BGC BGC BGC BGC 0.642857 1
13 BGC XGP 0.641509 0.785714
14 FRU BGC BGC BGC 0.631579 0.868421
15 BQZ 0.622222 0.909091
16 G2I 0.62069 0.767442
17 G3I 0.62069 0.767442
18 BGC OXZ BGC 0.62069 0.6875
19 XYS GLC GLC 0.6 0.970588
20 LAG 0.590164 0.6
21 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.590164 1
22 BMA BMA BMA BMA GLA 0.590164 1
23 GLC GLC G6D ADH GLC GLC 0.580645 0.717391
24 GLC GLC GLC GLC GLC 0.57377 1
25 BGC GLC GLC GLC 0.57377 1
26 BGC GAL GLA 0.571429 1
27 GPM GLC 0.571429 0.767442
28 LMT 0.566667 0.785714
29 UMQ 0.566667 0.785714
30 DMU 0.566667 0.785714
31 LMU 0.566667 0.785714
32 MBG GLA 0.56 0.942857
33 SOR GLC GLC 0.557377 0.970588
34 RCB 0.553846 0.622642
35 GAL GLA 0.54902 1
36 GLC BGC BGC 0.539683 0.942857
37 6UZ 0.539683 0.846154
38 GLO GLC GLC GLC 0.537313 0.942857
39 BGC GAL NGA GAL 0.537313 0.733333
40 MBG GAL 0.528302 0.942857
41 NPJ 0.523077 0.622642
42 GLC G6P 0.518519 0.785714
43 RR7 GLC 0.518519 0.942857
44 FUC GAL 0.509091 0.941176
45 TVD GAL 0.508475 0.673469
46 NAG GAL 0.508475 0.733333
47 BMA BMA BMA BMA 0.508197 0.941176
48 BGC GLC GLC 0.508197 1
49 10M 0.507692 0.733333
50 GLO GLC GLC 0.507463 0.942857
51 NAG GAL BGC GAL 0.507246 0.733333
52 BGC BGC BGC BGC BGC XYS 0.507042 0.942857
53 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.507042 0.942857
54 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.507042 0.942857
55 BGC BGC BGC BGC BGC 0.5 1
56 MAN IPD MAN 0.5 0.785714
57 CM5 0.5 0.891892
58 MGL SGC BGC BGC 0.5 0.868421
59 5QP 0.5 0.885714
60 GLC BGC BGC BGC 0.5 1
61 BMA BMA BMA BMA GLA BMA GLA 0.5 0.916667
62 BGC BGC BGC BGC BGC BGC 0.5 1
63 BGC BGC BGC 0.5 1
64 BGC BGC BGC BGC BGC BGC BGC 0.5 1
65 BGC GAL NGA 0.5 0.733333
66 GLC U8V 0.5 0.916667
67 RZM 0.5 0.688889
68 BGC GAL GLA NGA GAL 0.493151 0.733333
69 BGC GLC AGL GLC GLC GLC 0.493151 0.717391
70 BGC 4MU BGC BGC BGC 0.493151 0.767442
71 MA4 0.492754 0.891892
72 IPD MAN 0.491228 0.738095
73 GTM BGC BGC 0.484848 0.868421
74 BGC 4MU BGC 0.479452 0.767442
75 BGC BGC BGC XYS BGC XYS 0.478873 0.942857
76 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.47541 0.970588
77 GLC GLC AC1 0.47541 0.744186
78 CJX 0.474576 0.717391
79 ABL 0.474576 0.702128
80 FRU BMA 0.473684 0.842105
81 BGC BGC BGC XYS 0.471429 0.942857
82 MAN NAG GAL 0.470588 0.733333
83 LSE 0.469697 0.6875
84 AHR FUB 0.469388 0.857143
85 ISX 0.465517 0.761905
86 MGL SGC 0.465517 0.868421
87 GLF B8D 0.465517 0.775
88 9MR 0.465517 0.744186
89 IFM BGC 0.465517 0.711111
90 BGC OXZ 0.465517 0.666667
91 GAL NAG GAL 0.463768 0.733333
92 NAG BMA 0.460317 0.653061
93 BGC FUC GAL 0.460317 0.970588
94 GLC BGC FUC GAL 0.460317 0.970588
95 BGC GAL GLA NGA 0.459459 0.733333
96 NOY BGC 0.457627 0.702128
97 NOJ GLC 0.457627 0.695652
98 MAN MNM 0.457627 0.702128
99 GLC DMJ 0.457627 0.695652
100 BMA MAN NAG 0.457143 0.733333
101 MAN MAN 0.454545 0.941176
102 L6T 0.453125 0.767442
103 BMA MAN MAN 0.451613 1
104 GLC GLC GLC G6D ACI GLC GLC 0.45 0.733333
105 GCU BGC 0.45 0.914286
106 QV4 0.45 0.733333
107 DGO MAN 0.448276 0.914286
108 MMA 0.446809 0.857143
109 AMG 0.446809 0.857143
110 MBG 0.446809 0.857143
111 GYP 0.446809 0.857143
112 BGC BGC XYS GAL 0.442857 0.942857
113 GDQ GLC 0.442623 0.666667
114 MAN G63 0.442623 0.653061
115 NAG GAL GAL 0.441176 0.733333
116 U2D GLC 0.441176 0.767442
117 7D1 MAN 0.438596 0.888889
118 BGC GAL NAG GAL 0.438356 0.733333
119 GAL SO4 GAL 0.4375 0.66
120 MMA MAN MAN 0.4375 0.942857
121 BGC GAL FUC GLA 0.43662 0.970588
122 BGC BGC BGC XYS XYS GAL GAL 0.435897 0.942857
123 MGC GAL 0.435484 0.702128
124 A2G GAL 0.435484 0.733333
125 GAL NAG GAL NAG GAL 0.432432 0.6875
126 MAN MAN MAN GLC 0.430769 1
127 MBG A2G 0.430769 0.702128
128 AAO 0.428571 0.733333
129 GLC GLC G6D GLC ACI GLC 0.428571 0.702128
130 ARE 0.428571 0.733333
131 GLC GLC AC1 GLC GLC GLC 0.428571 0.702128
132 GLC GLC AGL HMC GLC 0.428571 0.702128
133 GLC 7LQ 0.42623 0.885714
134 BGC BGC BGC XYS BGC XYS GAL 0.425 0.942857
135 BGC XZZ BGC 0.425 0.702128
136 NGT GAL 0.424242 0.66
137 GLC GAL BGC FUC 0.424242 0.970588
138 BGC GAL FUC 0.424242 0.970588
139 FRU GLC 0.423729 0.842105
140 GAL FUC GAL 0.421875 0.970588
141 NAG NAG BMA 0.418919 0.634615
142 CK0 0.41791 0.717391
143 GLC GLC GLC 0.41791 0.942857
144 GLC GAL EMB GAL MEC 0.416667 0.622642
145 MGL SGC SGC GLC 0.416667 0.868421
146 MAN MAN BMA 0.415385 0.942857
147 NAG GAL NAG GAL 0.413333 0.6875
148 NAG GAL NAG GAL NAG GAL 0.413333 0.673469
149 BGC BGC BGC XYS BGC XYS XYS 0.413333 0.942857
150 G1P 0.411765 0.697674
151 XGP 0.411765 0.697674
152 M1P 0.411765 0.697674
153 GL1 0.411765 0.697674
154 V3P BGC BGC 0.410256 0.767442
155 GLC IFM 0.409836 0.727273
156 RGG 0.407407 0.882353
157 BGC BGC BGC XYS XYS GAL 0.407407 0.916667
158 BGC SPH GAL OLA 0.404762 0.611111
159 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.404762 0.942857
160 BGC SPH GAL DAO 0.404762 0.611111
161 BGC BGC BGC XYS BGC XYS XYS GAL 0.404762 0.942857
162 IDC 0.402985 0.6
163 MVL BMA 0.402985 0.6
164 GLC GLC FRU 0.402778 0.868421
165 MYG 0.4 0.731707
166 GLC BGC G6D ACI 0.4 0.733333
167 BGC BGC BGC BGC 0.4 1
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GLA GAL; 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 : 5E1Q; Ligand: BGC GLA 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: 5e1q.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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