Receptor
PDB id Resolution Class Description Source Keywords
3WDX 1.9 Å EC: 3.2.1.73 THE COMPLEX STRUCTURE OF E113A WITH GLUCOTRIOSE PAECILOMYCES 1 3-1 4-BETA-GLUCANASE 3(4)-BETA-GLUCANASE PTLIC16A BETJELLYROLL FOLD HYDROLASE
Ref.: STRUCTURAL AND MUTAGENETIC ANALYSES OF A 1,3-1,4-BETA-GLUCANASE FROM PAECILOMYCES THERMOPHIL BIOCHIM.BIOPHYS.ACTA V.1844 366 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC BGC C:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
504.438 n/a O(C1C...
GLC BGC BGC F:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
474.412 n/a O=CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WDX 1.9 Å EC: 3.2.1.73 THE COMPLEX STRUCTURE OF E113A WITH GLUCOTRIOSE PAECILOMYCES 1 3-1 4-BETA-GLUCANASE 3(4)-BETA-GLUCANASE PTLIC16A BETJELLYROLL FOLD HYDROLASE
Ref.: STRUCTURAL AND MUTAGENETIC ANALYSES OF A 1,3-1,4-BETA-GLUCANASE FROM PAECILOMYCES THERMOPHIL BIOCHIM.BIOPHYS.ACTA V.1844 366 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WDU - BGC BGC n/a n/a
2 3WDY - BGC C6 H12 O6 C([C@@H]1[....
3 3WDX - GLC BGC BGC n/a n/a
4 3WDV - 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 4 families.
1 3WDU - BGC BGC n/a n/a
2 3WDY - BGC C6 H12 O6 C([C@@H]1[....
3 3WDX - GLC BGC BGC n/a n/a
4 3WDV - 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 4 families.
1 2WNE - GLC BGC BGC BGC BGC BGC BGC n/a n/a
2 2W52 - BGC BGC BGC BGC n/a n/a
3 2W39 - BGC LGC n/a n/a
4 2WLQ - BGC BGC BGC BGC BGC BGC BGC n/a n/a
5 3WDU - BGC BGC n/a n/a
6 3WDY - BGC C6 H12 O6 C([C@@H]1[....
7 3WDX - GLC BGC BGC n/a n/a
8 3WDV - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC BGC 1 1
2 BGC BGC BGC BGC BGC BGC 1 1
3 BGC BGC BGC BGC BGC BGC BGC 1 1
4 BGC BGC BGC BGC BGC 1 1
5 BGC BGC BGC 1 1
6 GAL GLA 0.888889 1
7 BGC BGC BGC BGC 0.762712 1
8 MAN MAN M6P 0.716667 0.785714
9 BGC GAL GLA 0.709091 1
10 BGC BGC BGC BGC BGC BGC BGC BGC 0.689655 1
11 GAL NAG GAL NAG GAL 0.647059 0.6875
12 MBG GAL 0.641509 0.942857
13 BMA MAN MAN 0.627119 1
14 MAN MAN MAN GLC 0.622951 1
15 GAL SO4 GAL 0.606557 0.66
16 BQZ 0.58 0.909091
17 NAG GAL GAL 0.575758 0.733333
18 GAL NAG GAL 0.573529 0.733333
19 GCU BGC 0.55 0.914286
20 MAN MAN MAN 0.536232 0.970588
21 MAN BMA BMA BMA BMA BMA BMA 0.534483 1
22 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.534483 1
23 GLC GLC GLC GLC BGC GLC GLC 0.534483 1
24 AHR FUB 0.529412 0.857143
25 BMA MAN NAG 0.521127 0.733333
26 BGC GAL NAG GAL 0.520548 0.733333
27 GAL NAG FUC GAL 0.513158 0.717391
28 BGC GAL GLA NGA GAL 0.513158 0.733333
29 FUC GAL 0.508475 0.941176
30 BGC GLA GAL 0.5 1
31 GAL AAL GAL AAL GAL AAL 0.493333 0.891892
32 NAG GAL NAG GAL NAG GAL 0.493333 0.673469
33 NAG GAL NAG GAL 0.493333 0.6875
34 GAL AAL GAL AAL 0.493333 0.891892
35 GAL NGA A2G 0.485714 0.6875
36 BGC FUC GAL 0.484848 0.970588
37 GLC BGC FUC GAL 0.484848 0.970588
38 MMA MAN MAN 0.484848 0.942857
39 MAN BMA BMA 0.484375 0.942857
40 A2G GAL 0.484375 0.733333
41 BGC GAL GLA NGA 0.480519 0.733333
42 MGL GAL 0.474576 0.942857
43 MBG GLA 0.473684 0.942857
44 BGC GAL NAG 0.472973 0.733333
45 BGC FUC GAL NAG GAL 0.470588 0.717391
46 GAL FUC GAL 0.469697 0.970588
47 47N 0.46875 0.891892
48 GAL AAL 0.46875 0.891892
49 MAN MAN MAN MAN MAN MAN MAN 0.467532 1
50 RR7 GLC 0.466667 0.942857
51 NAG NAG BMA MAN 0.463415 0.634615
52 G2F SHG BGC BGC 0.461538 0.891892
53 NOY BGC 0.460317 0.702128
54 MAN MAN 0.457627 0.941176
55 GLA NAG GAL FUC 0.455696 0.717391
56 RAM MAN GLA ABE RAM MAN GLA ABE 0.454545 0.868421
57 MAN MAN MAN MAN MAN MAN MAN MAN 0.452381 0.846154
58 OPM MAN MAN 0.452055 0.804878
59 5QP 0.451613 0.885714
60 BGC FUC GAL NAG 0.451219 0.717391
61 RZM 0.45 0.688889
62 BGC OXZ 0.444444 0.666667
63 IFM BGC 0.444444 0.711111
64 MAN GLA ABE 0.444444 0.916667
65 9MR 0.444444 0.744186
66 GLC EDO GLC 0.444444 0.942857
67 7D1 MAN 0.442623 0.888889
68 G2F BGC BGC BGC BGC BGC 0.441176 0.868421
69 MAN MAN BMA 0.441176 0.942857
70 MGC GAL 0.439394 0.702128
71 NAG GAL 0.439394 0.733333
72 NOJ GLC 0.4375 0.695652
73 GLC DMJ 0.4375 0.695652
74 MAN MNM 0.4375 0.702128
75 NAG GAL NAG 0.434211 0.6875
76 BGC GAL NGA GAL 0.434211 0.733333
77 BGC XGP 0.430769 0.785714
78 CJX 0.430769 0.717391
79 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.430556 1
80 BMA BMA BMA BMA GLA 0.430556 1
81 FRU BMA 0.428571 0.842105
82 MAN IPD MAN 0.428571 0.785714
83 RAM MAN GLA ABE RAM MAN GLA 0.425532 0.868421
84 BGC ZZ1 BGC 0.425 0.767442
85 GDQ GLC 0.424242 0.666667
86 MAN G63 0.424242 0.653061
87 IPD MAN 0.421875 0.738095
88 BGC GAL FUC GLA 0.421053 0.970588
89 NAG BMA 0.42029 0.653061
90 BGC GLC GLC 0.42029 1
91 1GN ACY GAL 1GN BGC ACY GAL BGC 0.418605 0.6875
92 NAG BMA MAN MAN MAN MAN 0.418605 0.733333
93 BGC 5VQ GAL GLA 0.41791 0.891892
94 GLC GAL NAG GAL FUC GLA 0.417582 0.717391
95 GAL NAG GAL FUC FUC 0.416667 0.702128
96 BGC GLC GLC GLC 0.416667 1
97 GLC GLC GLC GLC GLC 0.416667 1
98 NAG BMA MAN MAN MAN MAN MAN 0.4125 0.868421
99 GLC BGC BGC 0.410959 0.942857
100 BMA MAN MAN MAN MAN 0.410256 0.942857
101 ABL 0.409091 0.702128
102 BGC GAL NAG GAL FUC 0.409091 0.717391
103 G3I 0.408451 0.767442
104 G2I 0.408451 0.767442
105 BGC OXZ BGC 0.408451 0.6875
106 GLC 0.408163 0.848485
107 GLA 0.408163 0.848485
108 BGC 0.408163 0.848485
109 MAN 0.408163 0.848485
110 BMA 0.408163 0.848485
111 GAL 0.408163 0.848485
112 ALL 0.408163 0.848485
113 GXL 0.408163 0.848485
114 GLC GLC 0.408163 0.848485
115 BGC GAL 0.408163 0.848485
116 GIV 0.408163 0.848485
117 GAL GAL 0.408163 0.848485
118 WOO 0.408163 0.848485
119 BGC BGC XYS GAL 0.407895 0.942857
120 GLC U8V 0.40625 0.916667
121 DGO MAN 0.40625 0.914286
122 MMA GLA ABE 0.405405 0.868421
123 BGC BGC BGC XYS BGC XYS 0.405063 0.942857
124 MAN BMA MAN MAN MAN MAN MAN 0.404762 0.942857
125 BGC GAL NAG NAG GAL GAL 0.404494 0.6875
126 NAG NAG MAN MAN MAN 0.404494 0.6875
127 3MG 0.403846 0.857143
128 ZB1 0.403846 0.857143
129 GPM GLC 0.402985 0.767442
130 GLC GLC GLC 0.402778 0.942857
131 SOR GLC GLC 0.402778 0.970588
132 GLC NBU GAL GLA 0.4 0.846154
133 2M8 0.4 0.911765
134 ISX 0.4 0.761905
Ligand no: 2; Ligand: GLC BGC BGC; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC BGC 1 1
2 GLO GLC GLC 0.791045 1
3 GLO GLC GLC GLC 0.768116 1
4 SOR GLC GLC 0.701493 0.971429
5 GLO BGC 0.550725 0.914286
6 BGC GLA GAL 0.539683 0.942857
7 MGL GAL 0.515152 0.891892
8 GLC GLC GLC GLC BGC GLC GLC 0.5 0.942857
9 G2F SHG BGC BGC 0.5 0.846154
10 MAN BMA BMA BMA BMA BMA BMA 0.5 0.942857
11 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.942857
12 BGC XGP 0.492958 0.75
13 GLC EDO GLC 0.485714 0.944444
14 GLO GLC 0.463768 0.885714
15 BGC BGC BGC BGC BGC BGC BGC BGC 0.460526 0.942857
16 BGC 5VQ GAL GLA 0.459459 0.846154
17 MAN BMA BMA 0.459459 0.944444
18 GLO BGC BGC XYS BGC XYS XYS 0.458333 0.972222
19 FRU BGC BGC BGC 0.454545 0.871795
20 GPM GLC 0.445946 0.733333
21 BGC GAL GLA 0.445946 0.942857
22 G2F BGC BGC BGC BGC BGC 0.441558 0.825
23 GLC NBU GAL GLA 0.441558 0.804878
24 GAL GLA 0.441176 0.942857
25 GCO GAL 0.44 0.916667
26 CEZ 0.44 0.942857
27 XYS GLC GLC 0.4375 0.971429
28 BQZ 0.4375 0.857143
29 LAG 0.432099 0.607143
30 6UZ 0.432099 0.804878
31 BGC OXZ BGC 0.43038 0.693878
32 LMU 0.43038 0.75
33 LMT 0.43038 0.75
34 G2I 0.43038 0.772727
35 DMU 0.43038 0.75
36 UMQ 0.43038 0.75
37 G3I 0.43038 0.772727
38 GAL NAG GAL 0.428571 0.73913
39 GLC GLC G6D ADH GLC GLC 0.426829 0.6875
40 NPJ 0.421687 0.6
41 NAG GAL 0.421053 0.73913
42 TVD GAL 0.421053 0.68
43 BGC GAL NGA GAL 0.418605 0.73913
44 MAN NAG GAL 0.416667 0.73913
45 BMA BMA BMA BMA GLA 0.414634 0.942857
46 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.414634 0.942857
47 NAG GAL BGC GAL 0.413793 0.73913
48 RCB 0.411765 0.6
49 GLC BGC BGC BGC 0.410959 0.942857
50 BGC BGC BGC BGC BGC 0.410959 0.942857
51 BGC BGC BGC BGC BGC BGC 0.410959 0.942857
52 BGC BGC BGC 0.410959 0.942857
53 BGC BGC BGC BGC BGC BGC BGC 0.410959 0.942857
54 MBG GAL 0.408451 0.891892
55 CM5 0.406977 0.846154
56 BGC GAL GLA NGA GAL 0.406593 0.73913
57 MBG GLA 0.405797 0.891892
58 BMA BMA BMA BMA 0.405063 0.942857
59 GAL NAG GAL NAG GAL 0.404494 0.693878
60 BGC GLC GLC GLC 0.402439 0.942857
61 GLC GLC GLC GLC GLC 0.402439 0.942857
62 MA4 0.402299 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC; Similar ligands found: 12
No: Ligand Similarity coefficient
1 GCS GCS GCS 0.9773
2 GLC SHD Z6H 0.9547
3 BMA BMA BGC 0.9426
4 GTM BGC BGC 0.9398
5 SGC SGC BGC 0.9320
6 BMA BMA BMA 0.9306
7 GS1 GLC GS1 0.9182
8 GS1 GS1 BGC 0.9103
9 GAL GAL GAL 0.9033
10 GCU MAV MAW 0.8932
11 XYP XYP XYP 0.8869
12 XYS XYP XYP 0.8703
Ligand no: 2; Ligand: GLC BGC BGC; Similar ligands found: 11
No: Ligand Similarity coefficient
1 GCS GCS GCS 0.9672
2 GLC SHD Z6H 0.9569
3 BMA BMA BGC 0.9455
4 SGC SGC BGC 0.9230
5 GTM BGC BGC 0.9194
6 BMA BMA BMA 0.9188
7 GS1 GLC GS1 0.9055
8 GCU MAV MAW 0.8906
9 XYP XYP XYP 0.8853
10 XYS XYP XYP 0.8707
11 GLC GLC GLC 0.8707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WDX; Ligand: BGC BGC BGC; 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: 3wdx.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WDX; Ligand: GLC BGC BGC; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 3wdx.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3B00 16A 10.2941
2 5NBP BGC BGC BGC 18.3824
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