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Receptor
PDB id Resolution Class Description Source Keywords
2GUE 2.02 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A COMPLEX OF GRIFFITHSIN WITH N-ACETYLG GRIFFITHSIA GRIFFITHSIN LECTINS DOMAIN SWAPPING MANNOSE BINDING HIVSUGAR BINDING PROTEIN
Ref.: DOMAIN-SWAPPED STRUCTURE OF THE POTENT ANTIVIRAL PR GRIFFITHSIN AND ITS MODE OF CARBOHYDRATE BINDING. STRUCTURE V. 14 1127 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:302;
A:303;
A:304;
A:305;
A:307;
A:308;
A:310;
A:311;
A:312;
A:314;
A:315;
A:316;
A:320;
B:301;
B:306;
B:309;
B:313;
B:317;
B:318;
B:319;
B:321;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NAG B:122;
 Valid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:202;
A:204;
B:201;
B:203;
B:205;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
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
2GUE 2.02 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A COMPLEX OF GRIFFITHSIN WITH N-ACETYLG GRIFFITHSIA GRIFFITHSIN LECTINS DOMAIN SWAPPING MANNOSE BINDING HIVSUGAR BINDING PROTEIN
Ref.: DOMAIN-SWAPPED STRUCTURE OF THE POTENT ANTIVIRAL PR GRIFFITHSIN AND ITS MODE OF CARBOHYDRATE BINDING. STRUCTURE V. 14 1127 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2GUE - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2GUE - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2GUE - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GUE; Ligand: NAG; Similar sites found with APoc: 246
This union binding pocket(no: 1) in the query (biounit: 2gue.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2BQP GLC None
2 2GJ5 VD3 None
3 1OFS SUC None
4 1LES GLC FRU None
5 4RFM 3P6 None
6 4AG9 COA None
7 2CVQ NDP 1.63934
8 3GD4 NAD 2.45902
9 3GD4 FAD 2.45902
10 2JE7 XMM 2.45902
11 3LOO B4P 2.45902
12 3RFV NAI 2.45902
13 3RFV 15L 2.45902
14 1PN0 IPH 3.27869
15 1Q1R FAD 3.27869
16 1PZG A3D 3.27869
17 1PN0 FAD 3.27869
18 3RG9 NDP 3.27869
19 3RG9 WRA 3.27869
20 2GZ3 NAP 3.27869
21 5BUK FAD 4.09836
22 6FFI D8B 4.09836
23 5ZYN FAD 4.09836
24 4U8P UDP 4.09836
25 1SOW NAD 4.09836
26 1YKJ PHB 4.09836
27 1YKJ FAD 4.09836
28 4YKG NAD 4.09836
29 4U8P FDA 4.09836
30 4EUU BX7 4.09836
31 5M67 3D1 4.09836
32 5M67 NAD 4.09836
33 3A4V NAD 4.09836
34 3A4V PYR 4.09836
35 3TKY SAH 4.09836
36 3ZG6 APR 4.09836
37 5AWM ANP 4.09836
38 3VPH NAD 4.19355
39 3VPH OXM 4.19355
40 4KGD TDP 4.91803
41 4KGD FAD 4.91803
42 4K5S FAD 4.91803
43 4K5S PM0 4.91803
44 4EMI NAD 4.91803
45 4EMI FAD 4.91803
46 5VN0 NAI 4.91803
47 1ZEM NAD 4.91803
48 4O4F ATP 4.91803
49 4O4F IHP 4.91803
50 3EYA TDP 4.91803
51 2CYB TYR 4.91803
52 3B20 NAD 4.91803
53 3L4S 3PG 4.91803
54 1LVK MNT BEF 5.7377
55 2C80 GTX 5.7377
56 4O33 3PG 5.7377
57 4O33 TZN 5.7377
58 3CGD COA 5.7377
59 3CGD NAD 5.7377
60 3CGD FAD 5.7377
61 4U36 TNR 5.7377
62 1LUA NAP 5.7377
63 5G3U ITW 5.7377
64 5G3U FDA 5.7377
65 5WKC FAD 5.7377
66 3QV1 NAD 5.7377
67 1TUU ADP 5.7377
68 4BX7 B4F 5.7377
69 6C2Z P1T 5.7377
70 3K5I AIR 5.95534
71 2GNM MAN 6.55738
72 2PHU MAN MAN 6.55738
73 2GN3 MAN 6.55738
74 2GNB MAN 6.55738
75 2PHF MAN MAN 6.55738
76 5EYY MDM 6.55738
77 1UKG MMA 6.55738
78 1Q8Q MAN MMA 6.55738
79 2GN3 MMA 6.55738
80 2PHT MAN MAN MAN 6.55738
81 2PHF MAN MAN BMA MAN 6.55738
82 2PHT MAN MAN MAN BMA MAN 6.55738
83 3SQP FAD 6.55738
84 2PHU MAN MAN MAN BMA MAN 6.55738
85 2GMM MAN MAN 6.55738
86 1LOF MAN BMA NAG NAG MAN NAG GAL GAL 6.55738
87 2AUY NAG MAN MMA 6.55738
88 2AR6 NAG MAN MAN MAN NAG 6.55738
89 1Q8S MAN MMA 6.55738
90 2AR6 NAG MAN 6.55738
91 2YVF FAD 6.55738
92 1B8O IMH 6.55738
93 2GND MAN 6.55738
94 3NKS FAD 6.55738
95 2PHX MAN MAN 6.55738
96 1Q8V MAN MAN 6.55738
97 3ZYR NAG NAG BMA MAN MAN NAG NAG 6.55738
98 1Q8O MAN MMA 6.55738
99 2R4J FAD 6.55738
100 2R4J 13P 6.55738
101 1GUZ NAD 6.55738
102 1Q8V MAN MAN MAN 6.55738
103 2PHW MAN MAN 6.55738
104 2GND MAN MMA 6.55738
105 2PHR MAN MAN 6.55738
106 2PHX MAN MAN MAN MAN 6.55738
107 1Q8P MAN MMA 6.55738
108 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 6.55738
109 2HJR APR 6.55738
110 2GMP NAG MAN 6.55738
111 1L3I SAH 6.55738
112 5YLT SFG 6.55738
113 2PHR MAN MAN BMA MAN 6.55738
114 6F3M NAD 6.55738
115 1QAN SAH 6.55738
116 2PHW MAN MAN MAN BMA MAN MAN MAN 6.55738
117 5A1S FLC 6.55738
118 2D3S TNR 6.55738
119 5LD5 NAD 6.55738
120 2WPX ACO 6.55738
121 4USQ FAD 6.55738
122 5NUF NAD 6.55738
123 1LOB MMA 6.55738
124 5NUE NAD 6.55738
125 4O0L NDP 6.55738
126 3RDO BTN 6.55738
127 1BXG NAD 7.37705
128 1O2D NAP 7.37705
129 1VHD NAP 7.37705
130 5J60 FAD 7.37705
131 2IHU TP9 7.37705
132 2RGO FAD 7.37705
133 5JY6 NAD 7.37705
134 1UPA TPP 7.37705
135 1RVV INI 7.37705
136 4RPL 3UC 7.37705
137 4RPL FAD 7.37705
138 1RRM APR 7.37705
139 1RYI FAD 8.19672
140 1RYI GOA 8.19672
141 5MDH NAD 8.19672
142 5B47 PYR 8.19672
143 5B47 TPP 8.19672
144 2WA2 SAM 8.19672
145 3EI9 PL6 8.19672
146 1D7O TCL 8.19672
147 1D7O NAD 8.19672
148 2WPU KYT 8.19672
149 4MDH NAD 8.19672
150 5BRT CH9 8.19672
151 3UZO GLU 8.19672
152 4M00 SUC 8.19672
153 1GPM CIT 8.19672
154 5ZZ6 NAD 8.19672
155 5KOX RFP 9.01639
156 5KOX FAD 9.01639
157 4AP3 NAP 9.01639
158 4AP3 FAD 9.01639
159 2A92 NAI 9.01639
160 5J5Z FAD 9.01639
161 4PLG OXM 9.01639
162 4PLG NAI 9.01639
163 3KJS NAP 9.01639
164 2Y6Q I7T 9.01639
165 2Y6Q FAD 9.01639
166 4IV9 FAD 9.01639
167 1QL9 ZEN 9.01639
168 1KAO GDP 9.58084
169 3AD8 NAD 9.83607
170 1NVM NAD 9.83607
171 1T26 GBD 9.83607
172 1T26 NAI 9.83607
173 5LA1 XYP 9.83607
174 1XI9 PLP 9.83607
175 1U6R ADP 9.83607
176 3PFD FDA 9.83607
177 2YVJ NAI 10.0917
178 1MVQ MMA 10.6557
179 1D4D FAD 10.6557
180 5ZAI COA 10.6557
181 1VRP ADP 10.6557
182 4EHU ANP 10.6557
183 3B6R ADP 10.6557
184 1D09 PAL 10.6557
185 4USR FAD 11.4754
186 4Z0H NAD 11.4754
187 4DSG FAD 11.4754
188 4DSG UDP 11.4754
189 1PFK ADP 11.4754
190 3P9C SAH 11.4754
191 1SAY PYR 12.2951
192 1H9A NAP 12.2951
193 1BW9 NAD 13.1148
194 5X68 FAD 13.1148
195 1C1X NAD 13.1148
196 2AG8 NAP 13.1148
197 3KDN CAP 13.1148
198 1KYZ SAH 13.1148
199 1I9G SAM 13.9344
200 4PLT NAI 13.9344
201 4PLT OXM 13.9344
202 5Y1G NAD 13.9344
203 5Y1G AKB 13.9344
204 1LTH NAD 13.9344
205 2Q7V FAD 14.7541
206 4EKV BTN 14.7541
207 2Z3Y F2N 14.7541
208 1XPM HMG 14.7541
209 1XPM CAA 14.7541
210 1TZJ A3B 14.7541
211 3AXB FAD 15.5738
212 3AXB PRO 15.5738
213 2QA1 FAD 16.3934
214 3JQ3 ADP 17.2131
215 4BV6 FAD 18.8525
216 5V6F MAN BMA MAN 19.6721
217 1FNZ A2G 19.6721
218 2FMD MAN MAN 20.4918
219 1ELI PYC 21.3115
220 2GN4 UD1 21.3115
221 6GNA FAD 21.3115
222 1XXR MAN 23.7705
223 1VBO MAN 24.5902
224 1VBO MAN MAN MAN 24.5902
225 1JOT GAL A2G 24.5902
226 5IN4 NAP 24.5902
227 2PEL LBT 24.5902
228 5IN4 GDP 24.5902
229 5IN4 6CK 24.5902
230 2PEL LAT 24.5902
231 1KPG SAH 26.2295
232 1C3M MAN MAN 34.4262
233 1WS5 MMA 37.7049
234 1WS4 AMG 37.7049
235 1WS4 GYP 37.7049
236 1KUJ MMA 37.7049
237 5Z75 NAD 37.7049
238 1UGY GLA BGC 37.7049
239 1UGY GLA GLC 37.7049
240 1UGW GAL 37.7049
241 1UGX GAL MGC 37.7049
242 1M26 GAL A2G 37.7049
243 1JAC AMG 37.7049
244 1TOQ AMG 40.1639
245 6FLZ MMA 45.082
246 2BMZ XLM 48.3607
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