Receptor
PDB id Resolution Class Description Source Keywords
4V20 1.5 Å EC: 3.2.1.91 THE 3-D STRUCTURE OF THE CELLOBIOHYDROLASE, CEL7A, FROM ASPERGILLUS FUMIGATUS, DISACCHARIDE COMPLEX ASPERGILLUS FUMIGATUS HYDROLASE CELLULASE BIOFUELS CARBOHYDRATE-ACTIVE ENZYME STABILITY
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF THE CELLOBIOHYDR CEL7A FROM ASPERGILLUS FUMIGATUS AT 1.5 A RESOLUTIO ACTA CRYSTALLOGR.,SECT.F V. 71 114 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1442;
A:1441;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
ACT A:1445;
A:1444;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
NAG A:500;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
U63 A:1443;
Valid;
none;
submit data
344.288 C12 H21 F O10 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4V20 1.5 Å EC: 3.2.1.91 THE 3-D STRUCTURE OF THE CELLOBIOHYDROLASE, CEL7A, FROM ASPERGILLUS FUMIGATUS, DISACCHARIDE COMPLEX ASPERGILLUS FUMIGATUS HYDROLASE CELLULASE BIOFUELS CARBOHYDRATE-ACTIVE ENZYME STABILITY
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF THE CELLOBIOHYDR CEL7A FROM ASPERGILLUS FUMIGATUS AT 1.5 A RESOLUTIO ACTA CRYSTALLOGR.,SECT.F V. 71 114 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
18 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
19 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
20 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1DY4 Ki = 44 uM SNP C16 H21 N O2 CC(C)NC[C@....
2 5CEL - BGC BGC BGC BGC n/a n/a
3 4D5J - XYP XYP XYP n/a n/a
4 4D5Q - XYP XYP n/a n/a
5 4D5V - XYP XLS n/a n/a
6 4D5I - XYP XYP XYP n/a n/a
7 4D5O - XYP XYP XYP XYP n/a n/a
8 4C4D - BGC BGC n/a n/a
9 3CEL - BGC BGC n/a n/a
10 6GRN - F9B C16 H21 N O4 c1ccc2c(c1....
11 4D5P - XYP XYP XYP XYP n/a n/a
12 6CEL - BGC BGC BGC BGC BGC n/a n/a
13 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
14 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
15 4ZZU - SGC BGC n/a n/a
16 4ZZT - SGC SGC BGC n/a n/a
17 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
18 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM LAT C12 H22 O11 C([C@@H]1[....
21 1H46 Kd = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM CBI C12 H22 O11 C([C@@H]1[....
23 4IPM - TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U63; Similar ligands found: 191
No: Ligand ECFP6 Tc MDL keys Tc
1 U63 1 1
2 MAB 0.647059 0.891892
3 LBT 0.647059 0.891892
4 CBK 0.647059 0.891892
5 BGC BMA 0.647059 0.891892
6 B2G 0.647059 0.891892
7 GLA GLA 0.647059 0.891892
8 GAL BGC 0.647059 0.891892
9 N9S 0.647059 0.891892
10 MAL 0.647059 0.891892
11 LAT 0.647059 0.891892
12 GLA GAL 0.647059 0.891892
13 BGC GAL 0.647059 0.891892
14 CBI 0.647059 0.891892
15 GLC GAL 0.647059 0.891892
16 BMA GAL 0.647059 0.891892
17 BGC BGC BGC BGC 0.6 0.891892
18 BGC BGC GLC 0.6 0.891892
19 CE8 0.6 0.891892
20 BGC BGC BGC 0.6 0.891892
21 BGC BGC BGC GLC 0.6 0.891892
22 DXI 0.6 0.891892
23 GLC BGC BGC BGC 0.6 0.891892
24 GLC BGC GLC 0.6 0.891892
25 GAL GAL GAL 0.6 0.891892
26 BGC GLC GLC GLC GLC 0.6 0.891892
27 CT3 0.6 0.891892
28 GLA GAL GLC 0.6 0.891892
29 CEY 0.6 0.891892
30 BGC GLC GLC GLC 0.6 0.891892
31 B4G 0.6 0.891892
32 BGC BGC BGC BGC BGC BGC 0.6 0.891892
33 MAN BMA BMA BMA BMA BMA 0.6 0.891892
34 GLC BGC BGC 0.6 0.891892
35 GLC GLC BGC 0.6 0.891892
36 CTT 0.6 0.891892
37 BMA BMA BMA BMA BMA BMA 0.6 0.891892
38 MAN BMA BMA BMA BMA 0.6 0.891892
39 BMA BMA BMA BMA BMA 0.6 0.891892
40 MAN BMA BMA 0.6 0.891892
41 GLC GLC GLC GLC GLC 0.6 0.891892
42 BGC GLC GLC 0.6 0.891892
43 BMA BMA BMA 0.6 0.891892
44 BGC GLC GLC GLC GLC GLC GLC 0.6 0.891892
45 GLA GAL BGC 0.6 0.891892
46 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.6 0.891892
47 CE5 0.6 0.891892
48 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.6 0.891892
49 CE6 0.6 0.891892
50 BGC BGC BGC BGC BGC 0.6 0.891892
51 BMA MAN BMA 0.6 0.891892
52 MAN MAN BMA BMA BMA BMA 0.6 0.891892
53 CEX 0.6 0.891892
54 GLC GAL GAL 0.6 0.891892
55 CTR 0.6 0.891892
56 MTT 0.6 0.891892
57 GLC BGC BGC BGC BGC BGC 0.6 0.891892
58 MLR 0.6 0.891892
59 MT7 0.6 0.891892
60 GLC BGC BGC BGC BGC 0.6 0.891892
61 GAL NDG 0.566667 0.673469
62 NDG GAL 0.566667 0.673469
63 NLC 0.566667 0.673469
64 LAT GLA 0.566038 0.891892
65 GLA GAL GAL 0.55 0.891892
66 2M4 0.537037 0.891892
67 MMA MAN 0.535714 0.846154
68 DR5 0.535714 0.846154
69 GLA EGA 0.534483 0.846154
70 TRE 0.531915 0.891892
71 BQZ 0.529412 0.810811
72 M3M 0.527273 0.891892
73 NGR 0.527273 0.891892
74 LB2 0.527273 0.891892
75 MAN GLC 0.527273 0.891892
76 BGC BGC 0.526316 0.820513
77 BMA BMA 0.526316 0.820513
78 FMO 0.516667 0.973684
79 G2F BGC BGC BGC BGC BGC 0.515625 0.973684
80 BGC BGC BGC BGC BGC BGC BGC BGC 0.515625 0.891892
81 MAL EDO 0.5 0.846154
82 MAN BMA NAG 0.492754 0.673469
83 GLA GAL NAG 0.492754 0.673469
84 MVP 0.483871 0.673469
85 GLC BGC BGC BGC BGC BGC BGC 0.483333 0.891892
86 BGC BGC BGC GLC BGC BGC 0.483333 0.891892
87 GLA MBG 0.482143 0.846154
88 BMA BMA GLA BMA BMA 0.478261 0.891892
89 MAN MAN BMA 0.47541 0.891892
90 BMA BMA MAN 0.47541 0.891892
91 DOM 0.474576 0.846154
92 GLA GAL BGC 5VQ 0.46875 0.804878
93 8VZ 0.46875 0.622642
94 GAL FUC 0.466667 0.842105
95 GLC GLC GLC BGC 0.463768 0.891892
96 XYT 0.461538 0.702128
97 GAL MBG 0.457627 0.846154
98 MDM 0.457627 0.846154
99 RZM 0.457627 0.632653
100 M13 0.457627 0.846154
101 GLC GLC XYP 0.455882 0.891892
102 SOR GLC GLC 0.449275 0.868421
103 GLA GAL GLC NBU 0.447761 0.767442
104 NAG BMA 0.447761 0.603774
105 FUC BGC GAL 0.447761 0.868421
106 GAL NGA 0.446154 0.673469
107 A2G GAL 0.446154 0.673469
108 BMA MAN MAN MAN 0.446154 0.891892
109 GAL A2G 0.446154 0.673469
110 BGC GLA GAL FUC 0.445946 0.868421
111 NAG GAL GAL NAG 0.441558 0.634615
112 GAL NAG GAL NAG GAL NAG 0.441558 0.622642
113 BGC BGC BGC FRU 0.441176 0.785714
114 MAN BMA MAN 0.439394 0.891892
115 GAL NAG MAN 0.438356 0.673469
116 ABL 0.4375 0.647059
117 CGC 0.4375 0.842105
118 GLO GLC GLC GLC 0.43662 0.868421
119 SOR GLC GLC GLC 0.43662 0.868421
120 BMA FRU 0.435484 0.761905
121 5QP 0.435484 0.794872
122 FRU GAL 0.435484 0.761905
123 OXZ BGC BGC 0.434783 0.634615
124 FUC GAL GLC 0.434783 0.868421
125 LMT 0.434783 0.717391
126 DMU 0.434783 0.717391
127 8B7 0.434783 0.868421
128 G3I 0.434783 0.702128
129 UMQ 0.434783 0.717391
130 GLC GAL FUC 0.434783 0.868421
131 G2I 0.434783 0.702128
132 BGC GAL FUC 0.434783 0.868421
133 LMU 0.434783 0.717391
134 LAT FUC 0.434783 0.868421
135 GAL BGC NAG GAL 0.434211 0.673469
136 GLA GAL FUC 0.432836 0.868421
137 FUC GLA GLA 0.432836 0.868421
138 GLA GLA FUC 0.432836 0.868421
139 GAL GAL FUC 0.432836 0.868421
140 FUC GAL GLA 0.432836 0.868421
141 GAL BGC BGC XYS 0.432432 0.846154
142 ABD 0.43038 0.6875
143 IFM BMA 0.428571 0.653061
144 GAL NAG GAL GLC 0.428571 0.673469
145 9MR 0.428571 0.680851
146 BGC OXZ 0.428571 0.615385
147 BMA IFM 0.428571 0.653061
148 BGC GAL NAG GAL 0.428571 0.673469
149 IFM BGC 0.428571 0.653061
150 GAL GAL SO4 0.426471 0.611111
151 GLC GLC XYS 0.422535 0.868421
152 NOJ GLC 0.421875 0.64
153 MAN MNM 0.421875 0.647059
154 GLC DMJ 0.421875 0.64
155 NOY BGC 0.421875 0.647059
156 MAN MAN MAN GLC 0.42029 0.891892
157 GAF 0.42 0.864865
158 2FG 0.42 0.864865
159 SHG 0.42 0.864865
160 G2F 0.42 0.864865
161 BGC BGC BGC XYS GAL 0.417722 0.846154
162 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.417722 0.846154
163 GLC GAL NAG GAL 0.417722 0.673469
164 BGC BGC BGC XYS BGC BGC 0.417722 0.846154
165 LAT NAG GAL 0.417722 0.673469
166 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.417722 0.846154
167 6UZ 0.416667 0.767442
168 GLO GLC GLC 0.413333 0.846154
169 MAN DGO 0.412698 0.820513
170 DEL 0.412698 0.868421
171 10M 0.410959 0.673469
172 GTM BGC BGC 0.410959 0.785714
173 T6P 0.409836 0.702128
174 MAN G63 0.409091 0.603774
175 GDQ GLC 0.409091 0.615385
176 MAN MAN MAN MAN 0.408451 0.891892
177 MAN MAN BMA MAN 0.408451 0.891892
178 GAL NGA GLA BGC GAL 0.407407 0.673469
179 BMA BMA BMA BMA 0.405797 0.842105
180 NGA GAL BGC 0.405405 0.673469
181 NAG GAL GAL NAG GAL 0.405063 0.634615
182 MMA 0.403846 0.769231
183 AMG 0.403846 0.769231
184 MBG 0.403846 0.769231
185 GYP 0.403846 0.769231
186 MAN 7D1 0.403226 0.8
187 GAL MGC 0.402985 0.647059
188 M5S 0.402778 0.891892
189 MAN BMA MAN MAN MAN 0.402778 0.891892
190 FUC NDG GAL 0.4 0.66
191 GAL NDG FUC 0.4 0.66
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4V20; Ligand: U63; 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: 4v20.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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