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 (6)
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 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
6 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
50% Homology Family (22)
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 4D5P - XYP XYP XYP XYP n/a n/a
11 6CEL - BGC BGC BGC BGC BGC n/a n/a
12 4C4C - BGC BGC BGC BGC BGC BGC BGC BGC BGC n/a n/a
13 7CEL - BGC BGC BGC BGC BGC BGC n/a n/a
14 4ZZU - SGC BGC n/a n/a
15 4ZZT - SGC SGC BGC n/a n/a
16 4ZZW Ki = 50 uM CBI C12 H22 O11 C([C@@H]1[....
17 4V20 - U63 C12 H21 F O10 C([C@@H]1[....
18 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
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[....
22 4IPM - TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U63; Similar ligands found: 204
No: Ligand ECFP6 Tc MDL keys Tc
1 U63 1 1
2 BMA BMA 0.647059 0.891892
3 BGC BMA 0.647059 0.891892
4 BGC GAL 0.647059 0.891892
5 BGC GLC 0.647059 0.891892
6 B2G 0.647059 0.891892
7 GLC BGC 0.647059 0.891892
8 CBI 0.647059 0.891892
9 CBK 0.647059 0.891892
10 MAB 0.647059 0.891892
11 GLA GLA 0.647059 0.891892
12 N9S 0.647059 0.891892
13 LAT 0.647059 0.891892
14 MAL 0.647059 0.891892
15 BMA GAL 0.647059 0.891892
16 MAL MAL 0.647059 0.868421
17 GLC GAL 0.647059 0.891892
18 GLA GAL 0.647059 0.891892
19 LBT 0.647059 0.891892
20 GAL BGC 0.647059 0.891892
21 GAL GLC 0.647059 0.891892
22 MAN BMA BMA 0.6 0.891892
23 GLC GLC GLC GLC GLC 0.6 0.891892
24 BGC BGC BGC GLC 0.6 0.891892
25 BGC GLC GLC GLC GLC GLC GLC 0.6 0.891892
26 MLR 0.6 0.891892
27 CE5 0.6 0.891892
28 BGC GLC GLC GLC 0.6 0.891892
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.6 0.891892
30 GAL GAL GAL 0.6 0.891892
31 BMA MAN BMA 0.6 0.891892
32 BGC BGC BGC BGC BGC BGC 0.6 0.891892
33 CE6 0.6 0.891892
34 MTT 0.6 0.891892
35 GLA GAL GLC 0.6 0.891892
36 BMA BMA BMA BMA BMA BMA 0.6 0.891892
37 GLC BGC BGC BGC BGC 0.6 0.891892
38 MT7 0.6 0.891892
39 GLC GLC GLC GLC GLC GLC GLC GLC 0.6 0.891892
40 GLC BGC BGC 0.6 0.891892
41 CEY 0.6 0.891892
42 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.6 0.891892
43 CT3 0.6 0.891892
44 B4G 0.6 0.891892
45 BMA BMA BMA BMA BMA 0.6 0.891892
46 CEX 0.6 0.891892
47 GLC GAL GAL 0.6 0.891892
48 CTT 0.6 0.891892
49 DXI 0.6 0.891892
50 GLC GLC GLC GLC GLC GLC GLC 0.6 0.891892
51 GLC GLC BGC 0.6 0.891892
52 MAN MAN BMA BMA BMA BMA 0.6 0.891892
53 MAN BMA BMA BMA BMA 0.6 0.891892
54 CE8 0.6 0.891892
55 GLC BGC BGC BGC BGC BGC 0.6 0.891892
56 GLC BGC GLC 0.6 0.891892
57 GLC GLC BGC GLC GLC GLC GLC 0.6 0.891892
58 BMA BMA BMA 0.6 0.891892
59 CTR 0.6 0.891892
60 BGC GLC GLC GLC GLC 0.6 0.891892
61 BGC GLC GLC 0.6 0.891892
62 GAL NDG 0.566667 0.673469
63 NDG GAL 0.566667 0.673469
64 NLC 0.566667 0.673469
65 LAT GLA 0.566038 0.891892
66 BMA BMA BMA BMA BMA BMA MAN 0.559322 0.868421
67 MAN BMA BMA BMA BMA BMA 0.559322 0.868421
68 GLA GAL BGC 0.55 0.891892
69 GLA GAL GAL 0.55 0.891892
70 BGC BGC G2F SHG 0.542857 0.948718
71 BGC BGC 0.537037 0.891892
72 2M4 0.537037 0.891892
73 MAN MAN 0.537037 0.891892
74 MMA MAN 0.535714 0.846154
75 DR5 0.535714 0.846154
76 GLA EGA 0.534483 0.846154
77 BGC BGC GLC 0.533333 0.891892
78 TRE 0.531915 0.891892
79 MAN GLC 0.527273 0.891892
80 M3M 0.527273 0.891892
81 LB2 0.527273 0.891892
82 BMA MAN 0.526316 0.820513
83 FMO 0.516667 0.973684
84 G2F BGC BGC BGC BGC BGC 0.515625 0.973684
85 BGC BGC BGC BGC 0.515625 0.891892
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.515625 0.891892
87 MAL EDO 0.5 0.846154
88 MAN BMA NAG 0.492754 0.673469
89 NAG GAL GAL 0.492754 0.673469
90 GLA GAL NAG 0.492754 0.673469
91 BMA BMA MAN 0.491525 0.868421
92 MVP 0.483871 0.673469
93 GLC BGC BGC BGC BGC BGC BGC 0.483333 0.891892
94 BGC BGC BGC ASO BGC BGC ASO 0.483333 0.891892
95 BGC BGC BGC GLC BGC BGC 0.483333 0.891892
96 BGC BGC BGC 0.483333 0.891892
97 GLC BGC BGC BGC 0.483333 0.891892
98 BGC BGC BGC BGC BGC 0.483333 0.891892
99 GLA MBG 0.482143 0.846154
100 BMA BMA GLA BMA BMA 0.478261 0.891892
101 GLC GLC GLC GLC GLC GLC 0.477612 0.891892
102 MAN MAN BMA 0.47541 0.891892
103 DOM 0.474576 0.846154
104 GLA GAL BGC 5VQ 0.46875 0.804878
105 8VZ 0.46875 0.622642
106 GAL FUC 0.466667 0.842105
107 GLC GLC GLC BGC 0.463768 0.891892
108 GAL MBG 0.457627 0.846154
109 MDM 0.457627 0.846154
110 RZM 0.457627 0.632653
111 M13 0.457627 0.846154
112 GLC GLC XYP 0.455882 0.891892
113 BMA MAN MAN 0.453125 0.891892
114 MAN MNM 0.451613 0.6875
115 SOR GLC GLC 0.449275 0.868421
116 NAG BMA 0.447761 0.603774
117 FUC BGC GAL 0.447761 0.868421
118 GLA GAL GLC NBU 0.447761 0.767442
119 GAL A2G 0.446154 0.673469
120 GAL NGA 0.446154 0.673469
121 A2G GAL 0.446154 0.673469
122 BGC GLA GAL FUC 0.445946 0.868421
123 NAG GAL GAL NAG 0.441558 0.634615
124 GAL NAG GAL NAG GAL NAG 0.441558 0.622642
125 MAN NAG GAL 0.438356 0.673469
126 GAL NAG MAN 0.438356 0.673469
127 ABL 0.4375 0.647059
128 CGC 0.4375 0.842105
129 SOR GLC GLC GLC 0.43662 0.868421
130 BMA FRU 0.435484 0.761905
131 FRU GAL 0.435484 0.761905
132 NOY BGC 0.435484 0.6875
133 5QP 0.435484 0.794872
134 UMQ 0.434783 0.717391
135 FUC LAT 0.434783 0.868421
136 LMU 0.434783 0.717391
137 GLC GAL FUC 0.434783 0.868421
138 BGC GAL FUC 0.434783 0.868421
139 LMT 0.434783 0.717391
140 G2I 0.434783 0.702128
141 FUC GAL GLC 0.434783 0.868421
142 OXZ BGC BGC 0.434783 0.634615
143 G3I 0.434783 0.702128
144 DMU 0.434783 0.717391
145 LAT FUC 0.434783 0.868421
146 GAL BGC NAG GAL 0.434211 0.673469
147 GLA GAL FUC 0.432836 0.868421
148 FUC GLA GLA 0.432836 0.868421
149 FUC GAL GLA 0.432836 0.868421
150 GAL GAL FUC 0.432836 0.868421
151 GAL GAL SO4 0.432836 0.647059
152 GLA GLA FUC 0.432836 0.868421
153 GAL BGC BGC XYS 0.432432 0.846154
154 ABD 0.43038 0.6875
155 BMA IFM 0.428571 0.680851
156 IFM BGC 0.428571 0.680851
157 IFM BMA 0.428571 0.680851
158 LAT NAG GAL 0.428571 0.673469
159 BGC OXZ 0.428571 0.615385
160 GAL NAG GAL BGC 0.428571 0.673469
161 GLC GLC BGC XYS BGC XYS 0.428571 0.846154
162 BGC GAL NAG GAL 0.428571 0.673469
163 9MR 0.428571 0.680851
164 GLC GLC XYS 0.422535 0.868421
165 GAL NGA A2G 0.422535 0.622642
166 NOJ GLC 0.421875 0.666667
167 GLC DMJ 0.421875 0.666667
168 MAN MAN MAN GLC 0.42029 0.891892
169 SHG 0.42 0.864865
170 2FG 0.42 0.864865
171 GAF 0.42 0.864865
172 G2F 0.42 0.864865
173 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.417722 0.846154
174 BGC BGC BGC XYS BGC BGC 0.417722 0.846154
175 GLC GAL NAG GAL 0.417722 0.673469
176 BGC BGC BGC XYS GAL 0.417722 0.846154
177 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.417722 0.846154
178 6UZ 0.416667 0.767442
179 GLO GLC GLC 0.413333 0.846154
180 MAN DGO 0.412698 0.820513
181 DEL 0.412698 0.868421
182 10M 0.410959 0.673469
183 GTM BGC BGC 0.410959 0.785714
184 T6P 0.409836 0.702128
185 MAN MAN BMA MAN 0.408451 0.891892
186 MAN MAN MAN MAN 0.408451 0.891892
187 GAL NGA GLA BGC GAL 0.407407 0.673469
188 GLC GLC GLC GLC 0.405797 0.891892
189 NGA GAL BGC 0.405405 0.673469
190 NAG GAL GAL NAG GAL 0.405063 0.634615
191 NAG BMA MAN MAN MAN MAN 0.404762 0.673469
192 MMA 0.403846 0.769231
193 GYP 0.403846 0.769231
194 AMG 0.403846 0.769231
195 MBG 0.403846 0.769231
196 MAN 7D1 0.403226 0.8
197 GAL MGC 0.402985 0.647059
198 M5S 0.402778 0.891892
199 MAN BMA MAN MAN MAN 0.402778 0.891892
200 GLO GLC GLC GLC 0.402597 0.846154
201 GAL NAG FUC 0.4 0.66
202 GAL NDG FUC 0.4 0.66
203 FUC NAG GAL 0.4 0.66
204 FUC NDG GAL 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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