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Receptor
PDB id Resolution Class Description Source Keywords
1C7S 1.8 Å EC: 3.2.1.52 BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N BETA-D-GLUCOSAMINE (CHITOBIASE) SERRATIA MARCESCENS GLYCOSYL HYDROLASE BETA-N-ACETYLHEXOSAMINIDASE CHITINOLYSIA/B(TIM)-BARREL SITE DIRECTED MUTAGENESIS SUBSTRATE NUCLESTABILIZER MUTATION HYDROLASE
Ref.: STRUCTURES OF CHITOBIASE MUTANTS COMPLEXED WITH THE SUBSTRATE DI-N-ACETYL-D-GLUCOSAMINE: THE CATALYTIC THE CONSERVED ACIDIC PAIR, ASPARTATE 539 AND GLUTAM J.MOL.BIOL. V. 300 611 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBS A:1001;
Valid;
none;
submit data
424.4 C16 H28 N2 O11 CC(=O...
SO4 A:2001;
A:2002;
A:2003;
A:2004;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C7S 1.8 Å EC: 3.2.1.52 BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N BETA-D-GLUCOSAMINE (CHITOBIASE) SERRATIA MARCESCENS GLYCOSYL HYDROLASE BETA-N-ACETYLHEXOSAMINIDASE CHITINOLYSIA/B(TIM)-BARREL SITE DIRECTED MUTAGENESIS SUBSTRATE NUCLESTABILIZER MUTATION HYDROLASE
Ref.: STRUCTURES OF CHITOBIASE MUTANTS COMPLEXED WITH THE SUBSTRATE DI-N-ACETYL-D-GLUCOSAMINE: THE CATALYTIC THE CONSERVED ACIDIC PAIR, ASPARTATE 539 AND GLUTAM J.MOL.BIOL. V. 300 611 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1QBB - CBS C16 H28 N2 O11 CC(=O)N[C@....
2 1C7S - CBS C16 H28 N2 O11 CC(=O)N[C@....
3 1C7T - CBS C16 H28 N2 O11 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1QBB - CBS C16 H28 N2 O11 CC(=O)N[C@....
2 1C7S - CBS C16 H28 N2 O11 CC(=O)N[C@....
3 1C7T - CBS C16 H28 N2 O11 CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1QBB - CBS C16 H28 N2 O11 CC(=O)N[C@....
2 1C7S - CBS C16 H28 N2 O11 CC(=O)N[C@....
3 1C7T - CBS C16 H28 N2 O11 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CBS; Similar ligands found: 200
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GDL 1 1
2 NDG NAG 1 1
3 CBS 1 1
4 CBS CBS 1 1
5 NAG NAG NAG NAG NAG NAG 0.929825 0.979592
6 NAG NAG NDG NAG 0.929825 0.979592
7 NAG NAG NAG NDG 0.929825 0.979592
8 NAG NAG NAG NAG NDG 0.929825 0.979592
9 NAG NAG NAG NAG NAG NAG NAG NAG 0.929825 0.979592
10 NAG NAG NDG 0.929825 0.979592
11 NDG NAG NAG NDG 0.929825 0.979592
12 NDG NAG NAG NAG 0.929825 0.979592
13 NDG NAG NAG 0.929825 0.979592
14 CTO 0.929825 0.979592
15 NAG NAG NAG NAG NAG 0.929825 0.979592
16 NAG GAL NAG 0.8 1
17 SN5 SN5 0.725806 0.826923
18 NDG GAL 0.716667 0.9375
19 GAL NDG 0.716667 0.9375
20 NLC 0.716667 0.9375
21 TCG 0.685714 0.827586
22 A2G GAL NAG FUC 0.675325 0.979592
23 FUC GAL NAG A2G 0.675325 0.979592
24 NGA GAL BGC 0.661765 0.9375
25 NAG A2G 0.65625 1
26 NAG NGA 0.65625 1
27 A2G MBG 0.646154 0.938776
28 MBG A2G 0.646154 0.938776
29 GAL NAG GAL NAG GAL NAG 0.643836 0.979592
30 NAG GAL GAL NAG 0.643836 1
31 NAG GAL 0.640625 0.9375
32 GAL NAG 0.640625 0.9375
33 NAG NAG NAG NAG 0.625 0.90566
34 NAG NAG NAG 0.625 0.90566
35 GLA GAL NAG 0.623188 0.9375
36 MAN BMA NAG 0.623188 0.9375
37 NAG NAG 0.617647 0.903846
38 NAG NDG 0.617647 0.903846
39 NAG FUC 0.615385 0.916667
40 NAG BMA NAG MAN MAN NAG NAG 0.609195 0.979592
41 NAG GAL BGC 0.60274 0.9375
42 FUC GAL NDG 0.597222 0.958333
43 NAG GAL FUC 0.597222 0.958333
44 DR2 0.597222 0.958333
45 FUC GAL NAG 0.597222 0.958333
46 FUL GAL NAG 0.597222 0.958333
47 NDG GAL FUC 0.597222 0.958333
48 GAL NAG FUC 0.597222 0.958333
49 NGA GAL 0.588235 0.88
50 NAG MUB 0.586667 0.96
51 NAG AMU 0.586667 0.96
52 NAG MAN BMA 0.583333 0.9375
53 NAG MBG 0.58209 0.938776
54 DLD 0.578947 0.827586
55 GAL NGA A2G 0.577465 1
56 NAG NAG BMA MAN MAN NAG GAL NAG 0.576087 0.979592
57 G6S NAG 0.575342 0.71875
58 NOJ NAG NAG 0.571429 0.872727
59 NOJ NAG NAG NAG 0.571429 0.857143
60 Z4S NAG NAG 0.571429 0.90566
61 NAG MAN BMA NDG MAN NAG GAL 0.565217 0.979592
62 NAG NAG BMA MAN MAN 0.564706 1
63 NGA GLA GAL BGC 0.564103 0.9375
64 M5G 0.55914 1
65 NAG MAN MAN 0.552632 0.9375
66 NGT NAG 0.552632 0.79661
67 MAG 0.55 0.877551
68 NAG NAG NGT 0.55 0.813559
69 6Y2 0.55 0.75
70 2F8 0.55 0.877551
71 3QL 0.547945 0.923077
72 NGA GAL FUC 0.546667 0.958333
73 FUC GLA A2G 0.546667 0.958333
74 A2G GLA FUC 0.546667 0.958333
75 FUC GAL A2G 0.546667 0.958333
76 A2G GAL FUC 0.546667 0.958333
77 HSQ 0.54386 0.833333
78 NAG 0.54386 0.833333
79 A2G 0.54386 0.833333
80 NGA 0.54386 0.833333
81 NDG 0.54386 0.833333
82 BM3 0.54386 0.833333
83 NAG MAN 0.542857 0.938776
84 HS2 0.540541 0.862745
85 GAL NAG MAN 0.540541 0.9375
86 MAN MAN NAG 0.539474 0.9
87 NAG MAN MMA 0.533333 0.938776
88 KPM 0.53012 0.903846
89 NAG AMU NAG AMV 0.53012 0.941176
90 UNU GAL NAG 0.525 0.94
91 NAG MAN MAN MAN NAG 0.52439 1
92 NAG NM9 0.519481 0.941176
93 A2G GAL BGC FUC 0.517647 0.958333
94 NG1 0.515625 0.741379
95 GN1 0.515625 0.741379
96 GAL BGC NAG GAL 0.512821 0.9375
97 LAT NAG GAL 0.5125 0.9375
98 GLC GAL NAG GAL 0.5125 0.9375
99 BMA Z4Y NAG 0.512195 0.918367
100 NAA NAA AMI 0.511628 0.738462
101 AO3 0.511628 0.738462
102 NAG MAN MAN MAN NAG GAL NAG GAL 0.51087 0.979592
103 MAN BMA NAG NAG MAN NAG GAL GAL 0.51087 0.979592
104 ASG 0.507692 0.65625
105 AH0 NAG 0.506329 0.888889
106 NAG NAG BMA 0.506329 0.923077
107 NAG NDG BMA 0.506329 0.923077
108 GCS GCS NAG 0.506173 0.901961
109 NAG GAL FUC FUC A2G 0.505747 0.979592
110 FUC GAL NAG A2G FUC 0.505747 0.979592
111 NAG GAL GAL NAG GAL 0.5 1
112 GUM 0.5 0.857143
113 NAG BMA MAN MAN MAN MAN 0.494253 0.9375
114 FUC BGC GAL NAG 0.494118 0.958333
115 GAL NAG GAL 0.493671 0.9
116 8VZ 0.492754 0.979592
117 UMG 0.488889 0.857143
118 BGC FUC GAL FUC A2G 0.488372 0.938776
119 NAG BDP NAG BDP NAG BDP NAG 0.488372 0.96
120 GLC FUC GAL FUC A2G 0.488372 0.938776
121 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.484848 1
122 NAG MAN BMA MAN NAG GAL 0.483871 1
123 GYU 0.478873 0.821429
124 3YW 0.478261 0.857143
125 MMA MAN NAG MAN NAG NAG 0.476744 0.96
126 NAG NAG BMA MAN NAG 0.473684 0.90566
127 BEK GAL NAG 0.47191 0.842105
128 GAL NGA 0.471429 0.9375
129 A2G GAL 0.471429 0.9375
130 GAL A2G 0.471429 0.9375
131 NAG A2G GAL 0.469136 1
132 NAG GCU NAG GCD 0.463918 0.888889
133 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.462366 0.9375
134 MA8 0.459459 0.830189
135 GAL NAG GAL BGC 0.458824 0.9
136 NAG AH0 0.458824 0.888889
137 LEC NGA 0.458824 0.75
138 TNR 0.458333 0.882353
139 NAG NAG BMA MAN 0.454545 0.923077
140 NAG AMU ALA DGL 0.453608 0.888889
141 JXD 0.453608 0.705882
142 GAL NAG GAL GLC 0.451219 0.9375
143 BGC GAL NAG GAL 0.451219 0.9375
144 A2G GAL NAG FUC GAL GLC 0.44898 0.979592
145 GLC GAL NAG GAL FUC A2G 0.44898 0.979592
146 NAG MU2 0.44898 0.872727
147 BGA 0.444444 0.807018
148 FHY 0.443182 0.90566
149 GAL NDG FUC 0.443038 0.958333
150 FUC NDG GAL 0.443038 0.958333
151 NAG NAG BMA BMA 0.44186 0.888889
152 NAG NAG BMA MAN MAN NAG NAG 0.441176 0.90566
153 GAL NAG FUC FUC 0.439024 0.938776
154 FUC GAL NDG FUC 0.439024 0.938776
155 BCW 0.439024 0.938776
156 FUC NAG GAL FUC 0.439024 0.938776
157 BDZ 0.439024 0.938776
158 FUC GAL NAG FUC 0.439024 0.938776
159 FUC NDG GAL FUC 0.439024 0.938776
160 GAL NDG FUC FUC 0.439024 0.938776
161 3PV 0.438202 0.884615
162 WZ5 0.434783 0.938776
163 NAG GDL PHJ 0.431579 0.786885
164 SNG 0.430769 0.803922
165 GYT 0.43038 0.813559
166 GAL NGA GLA BGC GAL 0.430233 0.9375
167 FUC BGC GAL NAG GAL 0.430108 0.958333
168 NDG BDP BDP NPO NDG 0.43 0.75
169 NA1 NAA AMI 0.427083 0.727273
170 SN5 SN5 NGT 0.425287 0.716667
171 SIA GAL NGA 0.424242 0.923077
172 6ZC 0.423077 0.703125
173 LEC 0.423077 0.703125
174 4U2 0.42268 0.941176
175 SN5 NGT 0.421687 0.716667
176 4U1 0.42 0.923077
177 NAG GAL SIA 0.42 0.90566
178 FUC C4W NAG BMA MAN NAG 0.415094 0.923077
179 FUC C4W NAG BMA 0.414894 0.923077
180 DR3 0.414634 0.958333
181 NAG SIA GAL 0.414141 0.923077
182 NAG GAL NGC 0.413462 0.886792
183 NAG BMA 0.413333 0.846154
184 4QY 0.411765 0.724138
185 16G 0.411765 0.724138
186 BMX 0.411765 0.724138
187 YX1 0.411765 0.646154
188 GAL MGC 0.410959 0.938776
189 ACE SER SER VAL GLY A2G 0.409091 0.851852
190 ACA SER SER VAL GLY A2G 0.409091 0.836364
191 HD4 0.407407 0.733333
192 STZ 0.405797 0.671875
193 GLC NAG GAL GAL FUC 0.404255 0.958333
194 FUC GAL NAG GAL BGC 0.404255 0.958333
195 GAL GLC NAG GAL FUC 0.404255 0.958333
196 BGC GAL SIA NGA 0.40367 0.923077
197 SIA GAL BGC NGA 0.40367 0.923077
198 GAL BGC SIA NGA 0.40367 0.923077
199 57S 0.402439 0.733333
200 ALA NAG AH0 DAL 0.402062 0.872727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C7S; Ligand: CBS; Similar sites found with APoc: 18
This union binding pocket(no: 1) in the query (biounit: 1c7s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1JG9 GLC 0.796178
2 5A6B OAN 2.9321
3 3MYU VIB 3.19767
4 4JJJ CBK 3.42679
5 4JIE BMA 3.57853
6 4O9S 2RY 3.72093
7 3PQB VGP 3.99202
8 4I4S LAT 4.10959
9 2Y9G LAT 5.33333
10 2Y9G LBT 5.33333
11 1M5B BN1 6.08365
12 4OWK NGA 7.97101
13 2WDB NAG MAN 10.4167
14 5KD6 LBU 11.4558
15 4JAW NGT GAL 16.9255
16 4JAW GAL NGT 16.9255
17 2ZFZ ARG 18.9873
18 4AZC NGW 29.638
Pocket No.: 2; Query (leader) PDB : 1C7S; Ligand: CBS; 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: 1c7s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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