Receptor
PDB id Resolution Class Description Source Keywords
5GLY 1.58 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF A GLYCOSIDE HYDROLASE IN COMPLEX WITH CELLOTETROSE FROM THIELAVIA TERRESTRIS NRRL 8126 THIELAVIA TERRESTRIS NRRL 8126 SUBSTRATE BINDING CELLULASE INHIBITOR HYDROLASE
Ref.: CHARACTERIZATION AND CRYSTAL STRUCTURE OF A THERMOS GLYCOSIDE HYDROLASE FAMILY 45 1,4-BETA-ENDOGLUCANAS THIELAVIA TERRESTRIS ENZYME MICROB. TECHNOL. V. 99 32 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC BGC BGC B:1;
Valid;
none;
submit data
666.579 n/a O(CC1...
GLC BGC BGC C:1;
Valid;
none;
submit data
474.412 n/a O=CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5GM9 1.36 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF A GLYCOSIDE HYDROLASE IN COMPLEX WITH C THIELAVIA TERRESTRIS NRRL 8126 SUBSTRATE BINDING CELLULASE INHIBITOR HYDROLASE
Ref.: CHARACTERIZATION AND CRYSTAL STRUCTURE OF A THERMOS GLYCOSIDE HYDROLASE FAMILY 45 1,4-BETA-ENDOGLUCANAS THIELAVIA TERRESTRIS ENZYME MICROB. TECHNOL. V. 99 32 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5GM9 - BGC BGC n/a n/a
2 5GLY - GLC BGC BGC n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4ENG - GLC BGC BGC n/a n/a
2 3ENG - BGC BGC n/a n/a
3 1OA7 - BGC BGC n/a n/a
4 5GM9 - BGC BGC n/a n/a
5 5GLY - GLC BGC BGC n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 4ENG - GLC BGC BGC n/a n/a
2 3ENG - BGC BGC n/a n/a
3 1OA7 - BGC BGC n/a n/a
4 5GM9 - BGC BGC n/a n/a
5 5GLY - GLC 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: 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 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: 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 : 5GM9; Ligand: 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: 5gm9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5GM9; Ligand: GLC 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: 5gm9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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