Receptor
PDB id Resolution Class Description Source Keywords
4C4C 1.45 Å EC: 3.2.1.91 MICHAELIS COMPLEX OF HYPOCREA JECORINA CEL7A E217Q MUTANT WI CELLONONAOSE SPANNING THE ACTIVE SITE TRICHODERMA REESEI HYDROLASE GLYCOSIDE HYDROLASE CELLULASE.
Ref.: THE MECHANISM OF CELLULOSE HYDROLYSIS BY A TWO-STEP RETAINING CELLOBIOHYDROLASE ELUCIDATED BY STRUCTURA TRANSITION PATH SAMPLING STUDIES. J.AM.CHEM.SOC. V. 136 321 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1438;
A:1437;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
CO A:1435;
A:437;
A:1436;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
submit data
58.933 Co [Co+2...
PEG A:1440;
A:1441;
A:1439;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
BGC BGC BGC BGC BGC BGC BGC BGC BGC B:1;
Valid;
none;
submit data
1477.28 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DY4 1.9 Å EC: 3.2.1.91 CBH1 IN COMPLEX WITH S-PROPRANOLOL TRICHODERMA REESEI HYDROLASE(O-GLYCOSYL) HYDROLASE CELLULOSE DEAGRADATION CHSEPARATION GLYCOSIDASE GLYCOPROTEIN
Ref.: STRUCTURAL BASIS FOR ENANTIOMER BINDING AND SEPARAT COMMON BETA-BLOCKER: CRYSTAL STRUCTURE OF CELLOBIOH CEL7A WITH BOUND (S)-PROPRANOLOL AT 1.9 A RESOLUTIO J.MOL.BIOL. V. 305 79 2001
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 XYP XYP XYP 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
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 XYP XYP XYP 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 BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3V Kd = 77 uM BGC GAL n/a n/a
20 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
21 1Z3T Kd = 115 uM BGC BGC n/a n/a
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 XYP XYP XYP 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 BGC BGC n/a n/a
18 4V20 - SHG BGC n/a n/a
19 1Z3W - IDC C14 H22 N2 O9 c1cn2c(n1)....
20 1Z3V Kd = 77 uM BGC GAL n/a n/a
21 1H46 Ki = 270 uM RNP C16 H19 N O2 CC(C)N=C[C....
22 1Z3T Kd = 115 uM BGC BGC n/a n/a
23 4IPM - SGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC BGC BGC BGC BGC BGC BGC BGC BGC; Similar ligands found: 207
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
2 MAN BMA BMA BMA BMA BMA BMA 1 1
3 GLC GLC GLC GLC BGC GLC GLC 1 1
4 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
5 BGC GLA GAL 0.765957 1
6 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.758621 1
7 BMA BMA BMA BMA GLA 0.758621 1
8 BGC GAL GLA 0.754717 1
9 BGC GLC GLC GLC 0.741379 1
10 GLC GLC GLC GLC GLC 0.741379 1
11 G2F SHG BGC BGC 0.709091 0.891892
12 BGC GAL NGA GAL 0.6875 0.733333
13 BMA BMA BMA BMA 0.672414 0.941176
14 BGC GLC GLC 0.672414 1
15 MGL GAL 0.653846 0.942857
16 BGC GAL NGA 0.650794 0.733333
17 MAN BMA BMA 0.649123 0.942857
18 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.647059 0.942857
19 BGC BGC BGC BGC BGC XYS 0.647059 0.942857
20 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.647059 0.942857
21 GLC GLC AC1 0.637931 0.744186
22 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.637931 0.970588
23 BGC GAL GLA NGA GAL 0.628571 0.733333
24 BGC GLC AGL GLC GLC GLC 0.628571 0.717391
25 BGC 5VQ GAL GLA 0.62069 0.891892
26 BGC BGC BGC XYS BGC XYS 0.617647 0.942857
27 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
28 BGC BGC BGC XYS 0.61194 0.942857
29 GLC EDO GLC 0.607143 0.942857
30 BGC GAL GLA NGA 0.591549 0.733333
31 GLC NBU GAL GLA 0.590164 0.846154
32 BGC XGP 0.586207 0.785714
33 GAL GLA 0.584906 1
34 FRU BGC BGC BGC 0.580645 0.868421
35 BGC GAL FUC GLA 0.573529 0.970588
36 BGC GAL NAG GAL 0.571429 0.733333
37 GLC GLC GLC G6D ACI GLC GLC 0.571429 0.733333
38 GLC GAL BGC FUC 0.571429 0.970588
39 BGC GAL FUC 0.571429 0.970588
40 BGC OXZ BGC 0.571429 0.6875
41 G3I 0.571429 0.767442
42 FUC GAL 0.571429 0.941176
43 G2I 0.571429 0.767442
44 BGC BGC BGC XYS XYS GAL GAL 0.56 0.942857
45 BQZ 0.56 0.909091
46 XYS GLC GLC 0.553846 0.970588
47 LAG 0.545455 0.6
48 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
49 ARE 0.54321 0.733333
50 AAO 0.54321 0.733333
51 GLC GLC AGL HMC GLC 0.54321 0.702128
52 GLC GLC AC1 GLC GLC GLC 0.54321 0.702128
53 GLC GLC G6D GLC ACI GLC 0.54321 0.702128
54 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
55 NAG GAL 0.540984 0.733333
56 GLC GLC G6D ADH GLC GLC 0.537313 0.717391
57 BGC BGC XYS GAL 0.536232 0.942857
58 GLC GLC FRU 0.536232 0.868421
59 BGC BGC BGC BGC BGC 0.534483 1
60 BGC BGC BGC 0.534483 1
61 BGC BGC BGC BGC BGC BGC BGC 0.534483 1
62 BGC Z9D 0.534483 0.970588
63 GLC BGC BGC BGC 0.534483 1
64 BGC BGC BGC BGC BGC BGC 0.534483 1
65 BGC SGA 0.532258 0.66
66 GPM GLC 0.52459 0.767442
67 DMU 0.523077 0.785714
68 LMU 0.523077 0.785714
69 UMQ 0.523077 0.785714
70 LMT 0.523077 0.785714
71 BGC GAL NAG 0.521127 0.733333
72 GLC BGC G6D ACI 0.519481 0.733333
73 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
74 BGC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
75 BGC FUC GAL 0.515625 0.970588
76 GLC BGC FUC GAL 0.515625 0.970588
77 SOR GLC GLC 0.515152 0.970588
78 RCB 0.514286 0.622642
79 NAG GAL BGC GAL 0.513889 0.733333
80 GLC GAL EMB GAL MEC 0.512195 0.622642
81 MBG GLA 0.509091 0.942857
82 GAL GLC GLD ACI 0.506667 0.733333
83 GLC GLC AGL HMC 0.5 0.717391
84 GLC BGC BGC 0.5 0.942857
85 TXT 0.5 0.767442
86 GLO GLC GLC GLC 0.5 0.942857
87 6UZ 0.5 0.846154
88 BGC GAL NAG NAG GAL GAL 0.493976 0.6875
89 QV4 0.493827 0.733333
90 GLC GLC G6D ACI 0.493827 0.702128
91 GAL NAG GAL 0.492958 0.733333
92 GLC GLC GLC SGC PO4 GLC 0.487805 0.66
93 BMA MAN NAG 0.486111 0.733333
94 NPJ 0.485714 0.622642
95 BMA MAN MAN 0.484375 1
96 AHR FUB 0.480769 0.857143
97 BGC 4MU BGC BGC BGC 0.480519 0.767442
98 MAN NAG GAL 0.478873 0.733333
99 BGC BGC XYS BGC XYS XYS GAL 0.47561 0.942857
100 RR7 GLC 0.474576 0.942857
101 GLO GLC GLC 0.472222 0.942857
102 NAG GAL GAL 0.471429 0.733333
103 10M 0.471429 0.733333
104 GAL SO4 GAL 0.469697 0.66
105 TVD GAL 0.46875 0.673469
106 BMA BMA BMA BMA GLA BMA GLA 0.467532 0.916667
107 BGC 4MU BGC 0.467532 0.767442
108 MGL SGC BGC BGC 0.465753 0.868421
109 CM5 0.465753 0.891892
110 BGC BGC XYS XYS GAL 0.4625 0.942857
111 GLC GLC GLC GLC GLC GLC AC1 0.4625 0.702128
112 GLC GLC GLC AC1 0.4625 0.702128
113 GAL NAG GAL NAG GAL 0.460526 0.6875
114 GCU BGC 0.460317 0.914286
115 MA4 0.459459 0.891892
116 MAN IPD MAN 0.459016 0.785714
117 5QP 0.459016 0.885714
118 BGC G6D GLC ACI G6D ACI 0.457831 0.702128
119 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
120 GLC GLC GLC DAF DAF 0.457831 0.702128
121 RZM 0.457627 0.688889
122 MBG GAL 0.457627 0.942857
123 LSE 0.457143 0.6875
124 GLC GAL NAG GAL FUC GLA 0.454545 0.717391
125 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.453488 0.653061
126 IPD MAN 0.451613 0.738095
127 GTM BGC BGC 0.450704 0.868421
128 ACG 0.448276 0.695652
129 NAG BMA 0.447761 0.653061
130 BGC GAL NAG GAL FUC 0.447059 0.717391
131 A2G GAL 0.446154 0.733333
132 NAG GAL NAG GAL NAG GAL 0.441558 0.673469
133 NAG GAL NAG GAL 0.441558 0.6875
134 MAN MAN MAN GLC 0.441176 1
135 MAN MAN 0.440678 0.941176
136 BGC DAF 0.44 0.733333
137 SGC BGC SGC BGC SGC BGC SGC BGC 0.438356 0.916667
138 CJX 0.4375 0.717391
139 ABL 0.4375 0.702128
140 FRU BMA 0.435484 0.842105
141 GAL FUC GAL 0.432836 0.970588
142 BGC BGC BGC BGC 0.430556 1
143 BGC GAL FUC A2G 0.428571 0.717391
144 BGC OXZ 0.428571 0.666667
145 IFM BGC 0.428571 0.711111
146 9MR 0.428571 0.744186
147 ISX 0.428571 0.761905
148 MGL SGC 0.428571 0.868421
149 GLF B8D 0.428571 0.775
150 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
151 7SA 0.426966 0.702128
152 BGC GLC GLC GLC GLC GLC 0.42623 1
153 BGC GLC GLC GLC GLC 0.42623 1
154 GLC GLC XYS XYS 0.422535 0.914286
155 NOY BGC 0.421875 0.702128
156 MAN MNM 0.421875 0.702128
157 NOJ GLC 0.421875 0.695652
158 GLC DMJ 0.421875 0.695652
159 GCS GCS 0.419355 0.767442
160 MAN MAN MAN 0.418919 0.970588
161 GLC AGL HMC 0.417722 0.717391
162 BMA 0.416667 0.848485
163 WOO 0.416667 0.848485
164 BGC 0.416667 0.848485
165 MAN 0.416667 0.848485
166 GLC GLC 0.416667 0.848485
167 GAL GAL 0.416667 0.848485
168 GAL 0.416667 0.848485
169 ALL 0.416667 0.848485
170 6SA 0.416667 0.733333
171 BGC XZZ BGC 0.416667 0.702128
172 GIV 0.416667 0.848485
173 GXL 0.416667 0.848485
174 GLA 0.416667 0.848485
175 BGC GAL 0.416667 0.848485
176 GLC 0.416667 0.848485
177 GLC AC1 GLC AC1 0.41573 0.673469
178 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.41573 0.673469
179 GLC GLC G6D GLC ACI G6D ACI 0.41573 0.673469
180 GCS GCS GCS GCS GCS GCS GCS GCS 0.415385 0.767442
181 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
182 DGO MAN 0.412698 0.914286
183 BGC GLC AGL GLC HMC AGL 0.411111 0.653061
184 NAG NAG BMA 0.410256 0.634615
185 BGC FUC GAL NAG GAL 0.409091 0.717391
186 GDQ GLC 0.409091 0.666667
187 MAN G63 0.409091 0.653061
188 GLC GLC GLC 0.408451 0.942857
189 MAN MAN BMA 0.405797 0.942857
190 GYP 0.403846 0.857143
191 MBG 0.403846 0.857143
192 MMA 0.403846 0.857143
193 AMG 0.403846 0.857143
194 GLC G6P 0.403226 0.785714
195 7D1 MAN 0.403226 0.888889
196 MGC GAL 0.402985 0.702128
197 AHR 0.4 0.742857
198 RIB 0.4 0.742857
199 NAG FUC GAL 0.4 0.717391
200 FUB 0.4 0.742857
201 MAN MAN MAN MAN MAN MAN MAN 0.4 1
202 MBG A2G 0.4 0.702128
203 BGC BGC BGC XYS XYS GAL 0.4 0.916667
204 Z6J 0.4 0.742857
205 GLC GAL NAG GAL FUC A2G 0.4 0.673469
206 BDR 0.4 0.742857
207 32O 0.4 0.742857
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC 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 : 1DY4; Ligand: SNP; 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: 1dy4.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
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