Receptor
PDB id Resolution Class Description Source Keywords
5H9Y 1.97 Å EC: 3.2.1.39 CRYSTAL STRUCTURE OF GH FAMILY 64 LAMINARIPENTAOSE-PRODUCING GLUCANASE FROM PAENIBACILLUS BARENGOLTZII COMPLEXED WITH L AMINARIHEXAOSE. PAENIBACILLUS BARENGOLTZII BETA-1 3-GLUCAN RECOGNITION GLYCOSIDE HYDROLASE FAMILY 64GLUCANASE GH64-TLP-SF SUPERFAMILY HYDROLASE
Ref.: THE RECOGNITION MECHANISM OF TRIPLE-HELICAL BETA-1, BY A BETA-1,3-GLUCANASE CHEM. COMMUN. (CAMB.) V. 53 9368 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:510;
 Invalid;
 none;
 submit data
150.087 C4 H6 O6 [C@@H...
BGC BGC BGC BGC C:1;
 Valid;
 none;
 submit data
666.579 n/a O(CC1...
BGC BGC BGC BGC BGC B:1;
 Valid;
 none;
 submit data
828.72 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5H9Y 1.97 Å EC: 3.2.1.39 CRYSTAL STRUCTURE OF GH FAMILY 64 LAMINARIPENTAOSE-PRODUCING GLUCANASE FROM PAENIBACILLUS BARENGOLTZII COMPLEXED WITH L AMINARIHEXAOSE. PAENIBACILLUS BARENGOLTZII BETA-1 3-GLUCAN RECOGNITION GLYCOSIDE HYDROLASE FAMILY 64GLUCANASE GH64-TLP-SF SUPERFAMILY HYDROLASE
Ref.: THE RECOGNITION MECHANISM OF TRIPLE-HELICAL BETA-1, BY A BETA-1,3-GLUCANASE CHEM. COMMUN. (CAMB.) V. 53 9368 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5H9Y - BGC BGC BGC BGC 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 4 families.
1 5H9Y - BGC BGC BGC BGC 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 3 families.
1 5H9Y - BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC BGC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC 1 1
2 BMA MAN MAN 0.774194 1
3 BGC BGC BGC BGC BGC BGC 0.762712 1
4 GLC BGC BGC BGC 0.762712 1
5 BGC BGC BGC 0.762712 1
6 BGC BGC BGC BGC BGC BGC BGC 0.762712 1
7 BGC BGC BGC BGC BGC 0.762712 1
8 GAL GLA 0.677966 1
9 MAN MAN M6P 0.671429 0.785714
10 BGC GLC GLC 0.623188 1
11 MMA MAN MAN 0.623188 0.942857
12 MAN MAN MAN 0.621622 0.970588
13 GLC GLC GLC GLC GLC 0.611111 1
14 BGC GLC GLC GLC 0.611111 1
15 MAN MAN MAN MAN MAN MAN MAN 0.607595 1
16 GLC GLC GLC 0.597222 0.942857
17 BGC GLC GLC GLC GLC GLC 0.59375 1
18 BGC GLC GLC GLC GLC 0.59375 1
19 1GN ACY GAL 1GN BGC ACY GAL BGC 0.581395 0.6875
20 BGC GAL GLA 0.565217 1
21 BGC BGC BGC BGC BGC BGC BGC BGC 0.555556 1
22 GAL SO4 GAL 0.555556 0.66
23 GAL NAG GAL NAG GAL 0.536585 0.6875
24 MAN MAN BMA 0.534247 0.942857
25 BMA MAN MAN MAN MAN 0.530864 0.942857
26 NAG NAG MAN MAN MAN 0.527473 0.6875
27 BMA NGT MAN MAN 0.522727 0.66
28 BMA BMA BMA BMA GLA 0.519481 1
29 BMA MAN MAN MAN 0.518987 0.916667
30 AHR AHR AHR AHR AHR AHR 0.507692 0.857143
31 AHR AHR AHR AHR 0.507692 0.857143
32 AHR AHR AHR AHR AHR 0.507692 0.857143
33 MMA MAN 0.507463 0.942857
34 MBG GAL 0.507463 0.942857
35 MAN MAN MAN GLC 0.506667 1
36 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.494737 0.733333
37 NAG BMA MAN MAN MAN MAN 0.494505 0.733333
38 H1M MAN MAN 0.493671 0.868421
39 AHR AHR 0.484375 0.857143
40 MAN BMA MAN MAN MAN MAN MAN 0.483146 0.942857
41 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 1
42 NAG BMA MAN MAN MAN MAN MAN 0.476744 0.868421
43 GAL NAG GAL 0.47561 0.733333
44 NAG GAL GAL 0.475 0.733333
45 NDG BMA MAN MAN NAG MAN MAN 0.466019 0.6875
46 BQZ 0.453125 0.909091
47 BGC BGC BGC XYS XYS GAL GAL 0.450549 0.942857
48 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.45 0.6
49 BGC GAL NAG NAG GAL GAL 0.447917 0.6875
50 BGC BGC BGC XYS 0.447059 0.942857
51 MAN MAN MAN MAN MAN MAN MAN MAN 0.446809 0.846154
52 GCU BGC 0.445946 0.914286
53 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.444444 0.733333
54 BGC GAL NAG GAL 0.436782 0.733333
55 BMA MAN NAG 0.435294 0.733333
56 NAG NAG BMA MAN MAN MAN MAN 0.435185 0.634615
57 BGC BGC XYS XYS GAL 0.434783 0.942857
58 KDO MAN MAN MAN MAN MAN 0.433962 0.868421
59 GAL NAG FUC GAL 0.433333 0.717391
60 BGC GAL GLA NGA GAL 0.433333 0.733333
61 BGC BGC BGC XYS BGC XYS XYS 0.431818 0.942857
62 BGC BGC XYS BGC XYS XYS GAL 0.431579 0.942857
63 MAN BMA BMA BMA BMA BMA BMA 0.430556 1
64 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.430556 1
65 GLC GLC GLC GLC BGC GLC GLC 0.430556 1
66 BGC BGC GLC BGC XYS BGC XYS XYS 0.430233 0.916667
67 OPM MAN MAN 0.428571 0.804878
68 BGC BGC BGC XYS XYS GAL 0.425532 0.916667
69 NAG GAL BGC GAL 0.425287 0.733333
70 YZ0 MAN MAN NAG MAN 0.42268 0.702128
71 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.42268 0.942857
72 BGC BGC BGC XYS BGC XYS XYS GAL 0.42268 0.942857
73 GAL NGA A2G 0.421687 0.6875
74 NDG GLA GLC NAG GLC RAM 0.420561 0.673469
75 BGC BGC BGC XYS BGC XYS 0.420455 0.942857
76 FRU GLC GLA 0.419753 0.891892
77 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.416667 0.6875
78 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.416667 0.825
79 GAL AAL GAL AAL 0.41573 0.891892
80 NAG GAL NAG GAL 0.41573 0.6875
81 GAL AAL GAL AAL GAL AAL 0.41573 0.891892
82 NAG GAL NAG GAL NAG GAL 0.41573 0.673469
83 AHR FUB 0.415385 0.857143
84 GLC FRU GLA GLA 0.414634 0.891892
85 GLC FRU GLA GLA GLA 0.414634 0.891892
86 GLC GLC XYS XYS 0.414634 0.914286
87 Z9N GLC 0.413333 0.842105
88 BMA MAN MAN NAG GAL NAG 0.411765 0.6875
89 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.411111 0.942857
90 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.411111 0.942857
91 BGC BGC BGC BGC BGC XYS 0.411111 0.942857
92 FUC GAL 0.410959 0.941176
93 C4W NAG FUC BMA MAN 0.409524 0.634615
94 NAG BMA MAN MAN NAG GAL NAG GAL 0.407767 0.673469
95 BGC BGC XYS GAL 0.406977 0.942857
96 BGC GAL GLA NGA 0.406593 0.733333
97 BMA BMA BMA BMA GLA BMA GLA 0.406593 0.916667
98 NDG GLA NAG GLC RAM 0.40566 0.673469
99 NDG NAG GLA NAG GLC RAM 0.40566 0.673469
100 GLC U8V 0.405405 0.916667
101 A2G GAL NAG 0.404494 0.6875
102 BGC FUC GAL NAG GAL 0.40404 0.717391
103 GLC BGC FUC GAL 0.4 0.970588
104 NAG NAG FUL BMA MAN MAN NAG GAL 0.4 0.622642
105 GLC EDO GLC 0.4 0.942857
106 BGC GLA GAL 0.4 1
107 NGB 0.4 0.622642
108 BGC FUC GAL 0.4 0.970588
Ligand no: 2; Ligand: BGC BGC 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
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC BGC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 G3I 0.9467
2 MGL SGC BGC BGC 0.9414
3 GTM BGC BGC GDA 0.9190
4 GS1 SGC BGC SGC 0.9179
5 MGL SGC GLC GLC 0.9143
6 FRU BGC BGC BGC 0.9138
7 BMA BMA BMA BMA 0.8922
8 BEM BEM BEM MAW 0.8681
9 RCB 0.8669
10 XYP XYP XYP XYP 0.8602
Ligand no: 2; Ligand: BGC BGC BGC BGC BGC; Similar ligands found: 3
No: Ligand Similarity coefficient
1 GLC BGC BGC BGC BGC 0.9945
2 BMA BMA BMA BMA BMA 0.8824
3 MAN BMA BMA BMA BMA 0.8756
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5H9Y; Ligand: BGC 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: 5h9y.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5H9Y; Ligand: BGC BGC 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: 2) in the query (biounit: 5h9y.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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