Receptor
PDB id Resolution Class Description Source Keywords
3A4X 1.76 Å EC: 3.2.1.14 CRYSTAL STRUCTURES OF CATALYTIC SITE MUTANTS OF ACTIVE DOMAI THERMOSTABLE CHITINASE FROM PYROCOCCUS FURIOSUS COMPLEXED WO LIGOSACCHARIDES PYROCOCCUS FURIOSUS ARCHAEA CHITINASE GLYCOSYL HYDROLASE HYDROLASE
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES OF THE CATALY DOMAIN OF CHITINASE FROM PYROCOCCUS FURIOSUS- THE R CONSERVED RESIDUES IN THE ACTIVE SITE FEBS J. V. 277 2683 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:720;
A:721;
B:5;
B:720;
B:721;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:718;
B:718;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:719;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
NDG NAG NAG NAG D:1;
C:1;
Valid;
Valid;
none;
none;
submit data
830.791 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A4X 1.76 Å EC: 3.2.1.14 CRYSTAL STRUCTURES OF CATALYTIC SITE MUTANTS OF ACTIVE DOMAI THERMOSTABLE CHITINASE FROM PYROCOCCUS FURIOSUS COMPLEXED WO LIGOSACCHARIDES PYROCOCCUS FURIOSUS ARCHAEA CHITINASE GLYCOSYL HYDROLASE HYDROLASE
Ref.: KINETIC AND CRYSTALLOGRAPHIC ANALYSES OF THE CATALY DOMAIN OF CHITINASE FROM PYROCOCCUS FURIOSUS- THE R CONSERVED RESIDUES IN THE ACTIVE SITE FEBS J. V. 277 2683 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3A4W - NAG NAG NAG NAG NAG n/a n/a
2 3A4X - NDG NAG NAG NAG n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3A4W - NAG NAG NAG NAG NAG n/a n/a
2 3A4X - NDG NAG NAG NAG n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3A4W - NAG NAG NAG NAG NAG n/a n/a
2 3A4X - NDG NAG NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDG NAG NAG NAG; Similar ligands found: 194
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG NAG NDG NAG 1 1
2 NDG NAG NAG 1 1
3 NDG NAG NAG NAG 1 1
4 NAG NAG NAG NAG NAG NAG NAG NAG 1 1
5 NAG NAG NAG NAG NAG 1 1
6 CTO 1 1
7 NAG NAG NAG NAG NAG NAG 1 1
8 NAG NAG NAG NDG 1 1
9 NAG NAG NAG NAG 1 1
10 NAG NAG NDG 1 1
11 NAG NAG NAG NAG NDG 1 1
12 NDG NAG NAG NDG 1 1
13 CBS CBS 0.929825 0.979592
14 NAG GDL 0.929825 0.979592
15 CBS 0.929825 0.979592
16 NDG NAG 0.929825 0.979592
17 NAG GAL NAG 0.753623 0.979592
18 TCG 0.742857 0.844828
19 GAL NAG GAL NAG GAL NAG 0.69863 1
20 NAG GAL GAL NAG 0.69863 0.979592
21 SN5 SN5 0.681818 0.811321
22 NAG NAG NAG 0.680556 0.924528
23 NLC 0.671875 0.918367
24 GAL NDG 0.671875 0.918367
25 NAG BMA NAG MAN MAN NAG NAG 0.655172 1
26 NGA GAL BGC 0.647887 0.918367
27 FUC GAL NAG A2G 0.641975 1
28 A2G GAL NAG FUC 0.641975 1
29 A2G MBG 0.632353 0.92
30 MBG A2G 0.632353 0.92
31 Z4S NAG NAG 0.623377 0.924528
32 NOJ NAG NAG 0.623377 0.857143
33 NOJ NAG NAG NAG 0.623377 0.875
34 NAG NAG BMA MAN MAN NAG GAL NAG 0.619565 1
35 NAG A2G 0.617647 0.979592
36 NAG NGA 0.617647 0.979592
37 NAG NAG BMA MAN MAN 0.611765 0.979592
38 NAG MAN BMA NDG MAN NAG GAL 0.608696 1
39 NAG NAG NGT 0.6 0.830508
40 GAL NAG MAN 0.594595 0.918367
41 DLD 0.589744 0.813559
42 GLA GAL NAG 0.589041 0.918367
43 MAN BMA NAG 0.589041 0.918367
44 NAG NDG 0.583333 0.886792
45 NAG NAG 0.583333 0.886792
46 NAG FUC 0.57971 0.897959
47 NAG AMU NAG AMV 0.578313 0.960784
48 NAG GAL BGC 0.571429 0.918367
49 GAL NAG FUC 0.565789 0.938776
50 FUL GAL NAG 0.565789 0.938776
51 NAG GAL FUC 0.565789 0.938776
52 FUC GAL NDG 0.565789 0.938776
53 FUC GAL NAG 0.565789 0.938776
54 NDG GAL FUC 0.565789 0.938776
55 DR2 0.565789 0.938776
56 LAT NAG GAL 0.5625 0.918367
57 GLC GAL NAG GAL 0.5625 0.918367
58 6Y2 0.560976 0.765625
59 AO3 0.55814 0.753846
60 NAA NAA AMI 0.55814 0.753846
61 NAG NAG BMA 0.556962 0.90566
62 NAG NDG BMA 0.556962 0.90566
63 NAG MUB 0.556962 0.98
64 NAG AMU 0.556962 0.98
65 NGA GLA GAL BGC 0.555556 0.918367
66 NGA GAL 0.555556 0.862745
67 NAG BMA MAN MAN NAG GAL NAG GAL 0.554348 1
68 MAN BMA NAG NAG MAN NAG GAL GAL 0.554348 1
69 NAG MAN MAN MAN NAG GAL NAG GAL 0.554348 1
70 NAG MAN BMA 0.552632 0.918367
71 NAG GAL GAL NAG GAL 0.55 0.979592
72 NAG MBG 0.549296 0.92
73 GAL NGA A2G 0.546667 0.979592
74 G6S NAG 0.545455 0.707692
75 GAL NAG GAL 0.544304 0.882353
76 M5G 0.536082 0.979592
77 UMG 0.533333 0.875
78 NAG MAN BMA MAN NAG GAL 0.526882 0.979592
79 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.525253 0.979592
80 NGT NAG 0.525 0.813559
81 NAG MAN MAN 0.525 0.918367
82 3QL 0.519481 0.90566
83 NGA GAL FUC 0.518987 0.938776
84 A2G GLA FUC 0.518987 0.938776
85 FUC GAL A2G 0.518987 0.938776
86 FUC GLA A2G 0.518987 0.938776
87 A2G GAL FUC 0.518987 0.938776
88 NAG NAG BMA MAN NAG 0.515789 0.924528
89 MAG 0.515625 0.86
90 2F8 0.515625 0.86
91 NAG MAN 0.513514 0.959184
92 HS2 0.512821 0.882353
93 MAN MAN NAG 0.5125 0.882353
94 GUM 0.511111 0.875
95 NDG 0.508197 0.816327
96 HSQ 0.508197 0.816327
97 BM3 0.508197 0.816327
98 NAG 0.508197 0.816327
99 A2G 0.508197 0.816327
100 NGA 0.508197 0.816327
101 NAG MAN MMA 0.506329 0.92
102 GAL BGC NAG GAL 0.506173 0.918367
103 GAL NAG GAL BGC 0.505882 0.882353
104 KPM 0.505747 0.923077
105 NAG GCU NAG GCD 0.505155 0.907407
106 UNU GAL NAG 0.5 0.96
107 NAG NAG BMA MAN 0.5 0.90566
108 NAG MAN MAN MAN NAG 0.5 0.979592
109 GCS GCS NAG 0.5 0.884615
110 A2G GAL GLC FUC 0.494382 0.938776
111 A2G GAL BGC FUC 0.494382 0.938776
112 NAG NM9 0.493827 0.960784
113 GAL BGC NAG NAG GAL GAL 0.48913 0.979592
114 BMA Z4Y NAG 0.488372 0.9
115 NAG NAG BMA BMA 0.488372 0.907407
116 GN1 0.485294 0.758621
117 NG1 0.485294 0.758621
118 FUC GAL NAG A2G FUC 0.483516 1
119 NAG GAL FUC FUC A2G 0.483516 1
120 AH0 NAG 0.481928 0.907407
121 NAG NAG BMA MAN MAN NAG NAG 0.480392 0.924528
122 ASG 0.478261 0.646154
123 FUC BGC GAL NAG GAL 0.473118 0.938776
124 NAG BMA MAN MAN MAN MAN 0.472527 0.918367
125 FUC BGC GAL NAG 0.47191 0.938776
126 NDG BDP BDP NPO NDG 0.47 0.765625
127 NA1 NAA AMI 0.46875 0.742424
128 BGC FUC GAL FUC A2G 0.466667 0.959184
129 NAG BDP NAG BDP NAG BDP NAG 0.466667 0.98
130 GLC FUC GAL FUC A2G 0.466667 0.959184
131 8VZ 0.465753 0.96
132 JXD 0.464646 0.720588
133 FUC C4W NAG BMA 0.457447 0.942308
134 MMA MAN NAG MAN NAG NAG 0.455556 0.98
135 SN5 SN5 NGT 0.454545 0.733333
136 GYU 0.453333 0.807018
137 FUC C4W NAG BMA MAN NAG 0.45283 0.942308
138 3YW 0.452055 0.84
139 BEK GAL NAG 0.451613 0.859649
140 NAG AMU ALA DGL 0.45 0.907407
141 NAG A2G GAL 0.447059 0.979592
142 NAG GAL 0.445946 0.918367
143 GAL NAG 0.445946 0.918367
144 GAL A2G 0.445946 0.918367
145 GAL NGA 0.445946 0.918367
146 NAG MU2 0.445545 0.890909
147 NAG BMA MAN MAN MAN MAN MAN 0.443299 0.918367
148 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.443299 0.918367
149 NAG BMA MAN MAN MAN MAN MAN MAN 0.438776 0.918367
150 LEC NGA 0.438202 0.765625
151 NAG AH0 0.438202 0.907407
152 MA8 0.435897 0.814815
153 TNR 0.434211 0.865385
154 ASN NAG NAG BMA MAN MAN NAG NAG 0.432432 0.890909
155 A2G GAL NAG FUC GAL GLC 0.431373 1
156 GLC GAL NAG GAL FUC A2G 0.431373 1
157 BGC GAL NAG GAL 0.430233 0.918367
158 GAL NAG GAL GLC 0.430233 0.918367
159 GAL NGA GLA BGC GAL 0.426966 0.918367
160 BGA 0.425532 0.824561
161 FUC C4W NAG BMA MAN MAN NAG NAG 0.424779 0.942308
162 FHY 0.423913 0.924528
163 FUC NAG GAL 0.421687 0.938776
164 FUC NDG GAL 0.421687 0.938776
165 GAL NDG FUC 0.421687 0.938776
166 SIA GAL NGA 0.421569 0.942308
167 4U2 0.42 0.960784
168 3PV 0.419355 0.867925
169 GAL NDG FUC FUC 0.418605 0.959184
170 BDZ 0.418605 0.959184
171 FUC GAL NDG FUC 0.418605 0.959184
172 FUC NDG GAL FUC 0.418605 0.959184
173 FUC NAG GAL FUC 0.418605 0.959184
174 GAL NAG FUC FUC 0.418605 0.959184
175 BCW 0.418605 0.959184
176 FUC GAL NAG FUC 0.418605 0.959184
177 NAG GAL SIA 0.417476 0.924528
178 4U1 0.417476 0.942308
179 SIA GAL NAG 0.417476 0.924528
180 FUC C4W NAG BMA MAN 0.417476 0.942308
181 FUC C4W NAG BMA MAN MAN NAG 0.417391 0.942308
182 WZ5 0.416667 0.92
183 NAG GDL PHJ 0.414141 0.803279
184 NAG SIA GAL 0.411765 0.942308
185 GYT 0.409639 0.830508
186 SNG 0.405797 0.788462
187 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.90566
188 6ZC 0.402439 0.71875
189 LEC 0.402439 0.71875
190 SN5 NGT 0.402299 0.733333
191 SIA GAL BGC NGA 0.401786 0.942308
192 BGC GAL SIA NGA 0.401786 0.942308
193 NAG GAL BGC SIA 0.401786 0.942308
194 GAL BGC SIA NGA 0.401786 0.942308
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A4X; Ligand: NAG NAG NAG NDG; 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: 3a4x.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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