Receptor
PDB id Resolution Class Description Source Keywords
4FFT 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACILLUS SUBTILIS EXPANSIN (EXLX1) IN C WITH MIXED-LINKAGE GLUCAN BACILLUS SUBTILIS SUBSP. SUBTILIS CELLULOSE CELLULOSE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR ENTROPY-DRIVEN CELLULOSE BINDI TYPE-A CELLULOSE-BINDING MODULE (CBM) AND BACTERIAL EXPANSIN. PROC.NATL.ACAD.SCI.USA V. 109 14830 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:302;
A:303;
B:309;
B:310;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
BGC BGC BGC BGC BGC BGC BGC BGC C:1;
Valid;
none;
submit data
1315.14 n/a O(C1C...
SO4 A:301;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FER 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BACILLUS SUBTILIS EXPANSIN (EXLX1) IN C WITH CELLOHEXAOSE BACILLUS SUBTILIS SUBSP. SUBTILIS EXPANSIN BACTERIA AUTOLYSIS CELLULOSE-BINDING PROTEIN
Ref.: STRUCTURAL BASIS FOR ENTROPY-DRIVEN CELLULOSE BINDI TYPE-A CELLULOSE-BINDING MODULE (CBM) AND BACTERIAL EXPANSIN. PROC.NATL.ACAD.SCI.USA V. 109 14830 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4FER - BGC BGC BGC BGC BGC BGC n/a n/a
2 4FG2 - BGC BGC BGC BGC n/a n/a
3 4FFT - BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4FER - BGC BGC BGC BGC BGC BGC n/a n/a
2 4FG2 - BGC BGC BGC BGC n/a n/a
3 4FFT - BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4FER - BGC BGC BGC BGC BGC BGC n/a n/a
2 4FG2 - BGC BGC BGC BGC n/a n/a
3 4FFT - BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC BGC BGC BGC BGC BGC; Similar ligands found: 162
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC BGC BGC BGC BGC 1 1
2 BGC GAL GLA 0.924528 1
3 GLC GLC GLC GLC BGC GLC GLC 0.830189 1
4 MAN BMA BMA BMA BMA BMA BMA 0.830189 1
5 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
6 BGC GAL GLA NGA GAL 0.732394 0.733333
7 BGC GAL GLA NGA 0.694444 0.733333
8 BGC BGC BGC 0.689655 1
9 GLC BGC BGC BGC 0.689655 1
10 BGC BGC BGC BGC BGC 0.689655 1
11 BGC BGC BGC BGC BGC BGC BGC 0.689655 1
12 BGC BGC BGC BGC BGC BGC 0.689655 1
13 BGC GAL NAG GAL 0.676056 0.733333
14 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.656716 1
15 BMA BMA BMA BMA GLA 0.656716 1
16 BGC GAL NGA GAL 0.647887 0.733333
17 BGC GLA GAL 0.642857 1
18 BGC GLC GLC GLC 0.641791 1
19 GLC GLC GLC GLC GLC 0.641791 1
20 BGC GAL NAG 0.625 0.733333
21 G2F SHG BGC BGC 0.609375 0.891892
22 GAL GLA 0.603448 1
23 NAG GAL GAL 0.6 0.733333
24 MAN BMA BMA 0.584615 0.942857
25 BGC GLC GLC 0.58209 1
26 BMA BMA BMA BMA 0.58209 0.941176
27 MAN MAN MAN GLC 0.573529 1
28 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.571429 0.942857
29 BGC BGC BGC BGC BGC XYS 0.571429 0.942857
30 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.571429 0.942857
31 BGC GAL NGA 0.569444 0.733333
32 GAL NAG GAL NAG GAL 0.558442 0.6875
33 MBG GAL 0.557377 0.942857
34 MGL GAL 0.557377 0.942857
35 BGC GLC AGL GLC GLC GLC 0.556962 0.717391
36 BGC BGC BGC BGC 0.555556 1
37 GLC GLC AC1 0.552239 0.744186
38 BGC SGA 0.552239 0.66
39 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.552239 0.970588
40 BGC GAL FUC GLA 0.546667 0.970588
41 BGC GAL NAG NAG GAL GAL 0.546512 0.6875
42 BGC BGC BGC XYS BGC XYS 0.545455 0.942857
43 BGC BGC BGC XYS 0.539474 0.942857
44 GLC GAL NAG GAL FUC GLA 0.539326 0.717391
45 NAG GAL NAG GAL NAG GAL 0.538462 0.673469
46 NAG GAL NAG GAL 0.538462 0.6875
47 BGC 5VQ GAL GLA 0.537313 0.891892
48 G2F BGC BGC BGC BGC BGC 0.536232 0.868421
49 BGC GAL NAG GAL FUC 0.534884 0.717391
50 BQZ 0.526316 0.909091
51 GLC EDO GLC 0.523077 0.942857
52 MAN MAN M6P 0.520548 0.785714
53 GLC NBU GAL GLA 0.514286 0.846154
54 GLC GLC GLC G6D ACI GLC GLC 0.511628 0.733333
55 BGC GAL NAG GAL FUC FUC 0.511111 0.702128
56 BGC XGP 0.507463 0.785714
57 FRU BGC BGC BGC 0.507042 0.868421
58 BMA MAN NAG 0.506494 0.733333
59 GLC GAL BGC FUC 0.5 0.970588
60 BGC OXZ BGC 0.5 0.6875
61 G2I 0.5 0.767442
62 BGC BGC BGC XYS XYS GAL GAL 0.5 0.942857
63 G3I 0.5 0.767442
64 BGC GAL FUC 0.5 0.970588
65 BGC FUC GAL NAG GAL 0.494382 0.717391
66 GAL NAG GAL 0.493506 0.733333
67 FUC GAL 0.492308 0.941176
68 ARE 0.488889 0.733333
69 AAO 0.488889 0.733333
70 GLC GLC AC1 GLC GLC GLC 0.488889 0.702128
71 GLC GLC AGL HMC GLC 0.488889 0.702128
72 GLC GLC G6D GLC ACI GLC 0.488889 0.702128
73 BGC BGC BGC XYS BGC XYS GAL 0.488372 0.942857
74 GAL GLC GLD ACI 0.487805 0.733333
75 XYS GLC GLC 0.486486 0.970588
76 BMA MAN MAN 0.485714 1
77 BGC BGC BGC XYS BGC XYS XYS 0.481481 0.942857
78 LAG 0.48 0.6
79 GLC GAL NAG GAL FUC A2G 0.479167 0.673469
80 GLC GAL EMB GAL MEC 0.477778 0.622642
81 BGC BGC XYS GAL 0.474359 0.942857
82 GLC GLC FRU 0.474359 0.868421
83 GLC GLC G6D ADH GLC GLC 0.473684 0.717391
84 GAL SO4 GAL 0.472222 0.66
85 GLC GLC GLC SGC PO4 GLC 0.47191 0.66
86 NAG GAL 0.471429 0.733333
87 NAG NAG BMA MAN 0.471264 0.634615
88 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.466667 0.942857
89 BGC BGC BGC XYS BGC XYS XYS GAL 0.466667 0.942857
90 GLC BGC G6D ACI 0.465116 0.733333
91 TXT 0.464286 0.767442
92 BGC Z9D 0.462687 0.970588
93 GLO GLC GLC GLC 0.4625 0.942857
94 NAG GAL NAG 0.4625 0.6875
95 GLC BGC BGC 0.460526 0.942857
96 DMU 0.459459 0.785714
97 LMU 0.459459 0.785714
98 LMT 0.459459 0.785714
99 UMQ 0.459459 0.785714
100 GPM GLC 0.457143 0.767442
101 NAG GAL BGC GAL 0.45679 0.733333
102 RCB 0.455696 0.622642
103 SOR GLC GLC 0.453333 0.970588
104 BGC ZZ1 BGC 0.452381 0.767442
105 GLC BGC FUC GAL 0.452055 0.970588
106 BGC FUC GAL 0.452055 0.970588
107 GLC GLC AGL HMC 0.450549 0.717391
108 BGC 4MU BGC BGC BGC 0.447059 0.767442
109 RAM MAN GLA ABE RAM MAN GLA ABE 0.446809 0.868421
110 NAG NAG MAN MAN MAN 0.445652 0.6875
111 BGC GLC AC1 GLC GLC GLC AC1 0.444444 0.702128
112 NAG BMA MAN MAN MAN MAN 0.444444 0.733333
113 BGC G6D GLC ACI G6D ACI 0.444444 0.702128
114 GLC GLC G6D ACI 0.444444 0.702128
115 GLC GLC GLC DAF DAF 0.444444 0.702128
116 QV4 0.444444 0.733333
117 MAN NAG GAL 0.443038 0.733333
118 GCU BGC 0.442857 0.914286
119 6UZ 0.441558 0.846154
120 GLO GLC GLC 0.4375 0.942857
121 MBG GLA 0.4375 0.942857
122 BGC GAL GLA NGA GAL SIA 0.436364 0.634615
123 BGC 4MU BGC 0.435294 0.767442
124 AHR FUB 0.433333 0.857143
125 MMA MAN MAN 0.432432 0.942857
126 MGL SGC BGC BGC 0.432099 0.868421
127 GLC GLC GLC GLC GLC GLC AC1 0.431818 0.702128
128 GLC GLC GLC AC1 0.431818 0.702128
129 NPJ 0.43038 0.622642
130 NAG NAG BMA MAN NAG 0.428571 0.673469
131 BGC BGC XYS BGC XYS XYS GAL 0.428571 0.942857
132 BGC FUC GAL NAG 0.426966 0.717391
133 BGC DAF 0.426829 0.733333
134 MAN MAN MAN 0.425 0.970588
135 OPM MAN MAN 0.425 0.804878
136 RAM MAN GLA ABE RAM MAN GLA 0.42 0.868421
137 BMA BMA BMA BMA GLA BMA GLA 0.418605 0.916667
138 NAG BMA MAN MAN NAG GAL NAG GAL 0.418367 0.673469
139 GTM BGC BGC 0.417722 0.868421
140 10M 0.417722 0.733333
141 BGC GAL FUC A2G 0.417582 0.717391
142 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.416667 0.733333
143 BGC GAL NAG GAL SIA 0.415929 0.622642
144 BGC BGC XYS XYS GAL 0.41573 0.942857
145 CM5 0.414634 0.891892
146 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.412371 0.733333
147 RR7 GLC 0.411765 0.942857
148 TVD GAL 0.410959 0.673469
149 A2G GAL 0.410959 0.733333
150 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.410526 0.653061
151 MA4 0.409639 0.891892
152 SGC BGC SGC BGC SGC BGC SGC BGC 0.407407 0.916667
153 BMA NGT MAN MAN 0.406593 0.66
154 ACG 0.40625 0.695652
155 C4W NAG FUC BMA MAN 0.405941 0.634615
156 LSE 0.405063 0.6875
157 7SA 0.402062 0.702128
158 MAN BMA MAN MAN MAN MAN MAN 0.4 0.942857
159 GAL FUC GAL 0.4 0.970588
160 MAN IPD MAN 0.4 0.785714
161 5QP 0.4 0.885714
162 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.4 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC BGC BGC BGC BGC BGC BGC; 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 : 4FER; Ligand: BGC 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: 1) in the query (biounit: 4fer.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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