Receptor
PDB id Resolution Class Description Source Keywords
3A0E 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF POLYGONATUM CYRTONEMA LECTIN (PCL) COMP DIMANNOSIDE POLYGONATUM CYRTONEMA BETA-PRISM II LECTIN SUGAR BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF A NOVEL ANTI-HIV MANNOSE-BIND LECTIN FROM POLYGONATUM CYRTONEMA HUA WITH UNIQUE LIGAND-BINDING PROPERTY AND SUPER-STRUCTURE J.STRUCT.BIOL. V. 171 309 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M3M A:111;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
SO4 A:112;
A:113;
A:114;
A:115;
A:116;
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
3A0E 2 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF POLYGONATUM CYRTONEMA LECTIN (PCL) COMP DIMANNOSIDE POLYGONATUM CYRTONEMA BETA-PRISM II LECTIN SUGAR BINDING PROTEIN
Ref.: CRYSTAL STRUCTURES OF A NOVEL ANTI-HIV MANNOSE-BIND LECTIN FROM POLYGONATUM CYRTONEMA HUA WITH UNIQUE LIGAND-BINDING PROPERTY AND SUPER-STRUCTURE J.STRUCT.BIOL. V. 171 309 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3A0D - MMA C7 H14 O6 CO[C@@H]1[....
2 3A0E - M3M C12 H22 O11 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3A0D - MMA C7 H14 O6 CO[C@@H]1[....
2 3A0E - M3M C12 H22 O11 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3A0D - MMA C7 H14 O6 CO[C@@H]1[....
2 3A0E - M3M C12 H22 O11 C([C@@H]1[....
3 4OIT Ka = 32.5 M^-1 MAN C6 H12 O6 C([C@@H]1[....
4 1MSA - MMA C7 H14 O6 CO[C@@H]1[....
5 1JPC - MAN MAN n/a n/a
6 1NPL Kd = 2 mM MAN C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M3M; Similar ligands found: 268
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN GLC 1 1
2 LB2 1 1
3 M3M 1 1
4 BGC BGC BGC BGC BGC 0.888889 1
5 BGC BGC BGC GLC BGC BGC 0.888889 1
6 GLC BGC BGC BGC BGC BGC BGC 0.888889 1
7 BGC BGC BGC 0.888889 1
8 GLC BGC BGC BGC 0.888889 1
9 BGC BGC BGC ASO BGC BGC ASO 0.888889 1
10 BGC BGC GLC 0.833333 1
11 BMA MAN MAN 0.78 1
12 GAL GAL SO4 0.672727 0.702128
13 P3M 0.666667 0.767442
14 GLC GLC GLC GLC 0.631579 1
15 CGC 0.62963 0.941176
16 GLA GAL GAL 0.618182 1
17 GLA GAL BGC 0.618182 1
18 MAN BMA MAN MAN MAN 0.616667 1
19 M5S 0.616667 1
20 BMA BMA MAN 0.615385 0.970588
21 2M4 0.612245 1
22 MAN MAN 0.612245 1
23 BGC BGC 0.612245 1
24 M13 0.607843 0.942857
25 MDM 0.607843 0.942857
26 GAL MBG 0.607843 0.942857
27 BGC BGC BGC BGC BGC BGC BGC BGC 0.603448 1
28 BGC BGC BGC BGC 0.603448 1
29 GAL GLC 0.6 1
30 B2G 0.6 1
31 BMA GAL 0.6 1
32 N9S 0.6 1
33 LAT 0.6 1
34 LBT 0.6 1
35 MAB 0.6 1
36 GLC BGC 0.6 1
37 BGC BMA 0.6 1
38 MAL 0.6 1
39 GAL BGC 0.6 1
40 GLA GAL 0.6 1
41 BMA BMA 0.6 1
42 MAL MAL 0.6 0.970588
43 CBK 0.6 1
44 GLC GAL 0.6 1
45 BGC GLC 0.6 1
46 CBI 0.6 1
47 GLA GLA 0.6 1
48 BGC GAL 0.6 1
49 BGC BGC BGC GLC 0.584906 1
50 MLR 0.584906 1
51 GLC GLC GLC GLC GLC GLC GLC GLC 0.584906 1
52 GLC GLC GLC GLC GLC 0.584906 1
53 BGC GLC GLC GLC 0.584906 1
54 CEY 0.584906 1
55 GLC BGC BGC 0.584906 1
56 CTR 0.584906 1
57 CTT 0.584906 1
58 DXI 0.584906 1
59 MT7 0.584906 1
60 GLC BGC BGC BGC BGC 0.584906 1
61 BMA BMA BMA 0.584906 1
62 CT3 0.584906 1
63 CE5 0.584906 1
64 CE6 0.584906 1
65 CEX 0.584906 1
66 B4G 0.584906 1
67 BGC GLC GLC 0.584906 1
68 MAN MAN BMA BMA BMA BMA 0.584906 1
69 BGC BGC BGC BGC BGC BGC 0.584906 1
70 GLC GAL GAL 0.584906 1
71 MAN BMA BMA BMA BMA 0.584906 1
72 GLC BGC BGC BGC BGC BGC 0.584906 1
73 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.584906 1
74 BMA MAN BMA 0.584906 1
75 BMA BMA BMA BMA BMA BMA 0.584906 1
76 BGC GLC GLC GLC GLC 0.584906 1
77 BGC GLC GLC GLC GLC GLC GLC 0.584906 1
78 GAL GAL GAL 0.584906 1
79 GLC GLC BGC 0.584906 1
80 GLC GLC BGC GLC GLC GLC GLC 0.584906 1
81 MAN BMA BMA 0.584906 1
82 MTT 0.584906 1
83 BMA BMA BMA BMA BMA 0.584906 1
84 GLC BGC GLC 0.584906 1
85 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.584906 1
86 GLA GAL GLC 0.584906 1
87 GLC GLC GLC GLC GLC GLC GLC 0.584906 1
88 CE8 0.584906 1
89 TRE 0.581395 1
90 NAG GAL GAL NAG GAL 0.573529 0.6875
91 MAN BMA BMA BMA BMA BMA 0.571429 0.970588
92 BMA BMA BMA BMA BMA BMA MAN 0.571429 0.970588
93 GAL NAG 0.559322 0.733333
94 NGA GAL 0.559322 0.733333
95 NAG GAL 0.559322 0.733333
96 GAL FUC 0.555556 0.941176
97 GLA NAG GAL FUC 0.549296 0.717391
98 GAL NAG GAL FUC 0.549296 0.717391
99 LAT GLA 0.54902 1
100 NOY BGC 0.545455 0.75
101 MAN MAN MAN GLC 0.540984 1
102 BMA MAN 0.537037 0.914286
103 U63 0.527273 0.891892
104 GAL A2G 0.525424 0.733333
105 A2G GAL 0.525424 0.733333
106 GAL NGA 0.525424 0.733333
107 FUC BGC GAL 0.52459 0.970588
108 MAN MAN MAN MAN 0.52381 1
109 MAN MAN BMA MAN 0.52381 1
110 GLA MBG 0.519231 0.942857
111 DR5 0.518519 0.942857
112 MMA MAN 0.518519 0.942857
113 GLA EGA 0.517857 0.942857
114 DOM 0.509091 0.942857
115 MAN MAN BMA 0.508772 1
116 47N 0.508475 0.891892
117 AAL GAL 0.508475 0.891892
118 FUC GAL GLA 0.508197 0.970588
119 FUC GLA GLA 0.508197 0.970588
120 GLA GAL FUC 0.508197 0.970588
121 GAL GAL FUC 0.508197 0.970588
122 GLA GLA FUC 0.508197 0.970588
123 MAN BMA NAG 0.5 0.733333
124 NAG GAL GAL 0.5 0.733333
125 GLA GAL NAG 0.5 0.733333
126 5QP 0.491228 0.885714
127 T6P 0.490909 0.767442
128 RZM 0.490909 0.688889
129 GLC GLC GLC GLC GLC GLC 0.484375 1
130 BMA IFM 0.482759 0.744186
131 IFM BGC 0.482759 0.744186
132 9MR 0.482759 0.744186
133 MAN MNM 0.482759 0.75
134 MAL EDO 0.482759 0.942857
135 BGC OXZ 0.482759 0.666667
136 IFM BMA 0.482759 0.744186
137 GLA MAN ABE 0.477612 0.916667
138 MAN MMA MAN 0.47619 0.942857
139 G2F BGC BGC BGC BGC BGC 0.47619 0.868421
140 NLC 0.47541 0.733333
141 GAL NDG 0.47541 0.733333
142 NDG GAL 0.47541 0.733333
143 FMO 0.474576 0.868421
144 NOJ GLC 0.474576 0.727273
145 GLC DMJ 0.474576 0.727273
146 MAN MAN MAN BMA MAN 0.471429 1
147 GAL NGA A2G 0.469697 0.673469
148 FRU GAL 0.465517 0.842105
149 BMA FRU 0.465517 0.842105
150 BMA BMA GLA BMA BMA 0.462687 1
151 MAN MAN MAN MAN MAN MAN MAN MAN 0.4625 0.846154
152 GLC GLC XYP 0.461538 1
153 MAN 7D1 0.45614 0.888889
154 BMA 0.454545 0.848485
155 WOO 0.454545 0.848485
156 BGC 0.454545 0.848485
157 GAL 0.454545 0.848485
158 ALL 0.454545 0.848485
159 GLC 0.454545 0.848485
160 GIV 0.454545 0.848485
161 MAN 0.454545 0.848485
162 GXL 0.454545 0.848485
163 GLA 0.454545 0.848485
164 NAG BMA 0.453125 0.653061
165 LAT NAG GAL 0.452055 0.733333
166 GAL NAG GAL BGC 0.452055 0.733333
167 BGC GAL NAG GAL 0.452055 0.733333
168 GAL MGC 0.451613 0.702128
169 GLA GAL BGC 5VQ 0.451613 0.891892
170 GLC GLC GLC BGC 0.447761 1
171 GAL NGA GLA BGC GAL 0.447368 0.733333
172 3MG 0.446809 0.857143
173 MAN BMA 0.446429 1
174 BMA GLA 0.446429 1
175 GLA BMA 0.446429 1
176 GAL GAL 0.446429 1
177 MLB 0.446429 1
178 LAK 0.446429 1
179 GLA BGC 0.446429 1
180 BGC GLA 0.446429 1
181 KHO 0.446429 0.888889
182 GLA GLC 0.446429 1
183 BGC BGC G2F SHG 0.444444 0.846154
184 FUC GAL NAG GAL FUC 0.443038 0.702128
185 ABL 0.442623 0.702128
186 MVP 0.442623 0.733333
187 MAN DGO 0.440678 0.914286
188 GLC GAL NAG GAL 0.44 0.733333
189 G2I 0.439394 0.767442
190 OXZ BGC BGC 0.439394 0.6875
191 G3I 0.439394 0.767442
192 MBG 0.4375 0.857143
193 GYP 0.4375 0.857143
194 AMG 0.4375 0.857143
195 MMA 0.4375 0.857143
196 GAL BGC BGC XYS 0.43662 0.942857
197 ISX 0.433333 0.761905
198 SOR GLC GLC 0.432836 0.970588
199 GLC GLC BGC XYS BGC XYS 0.432432 0.942857
200 GLC GLC GLC 0.431034 1
201 MAN MAN MAN 0.431034 1
202 GLC GLC GLC GLC BGC 0.431034 1
203 GLC GLC GLC GLC GLC BGC 0.431034 1
204 GLA GAL GLC NBU 0.430769 0.846154
205 BGC GLA GAL FUC 0.430556 0.970588
206 WZ3 0.428571 0.916667
207 NAG MAN GAL MAN MAN NAG GAL 0.428571 0.6875
208 8VZ 0.428571 0.673469
209 GAL AAL GAL AAL GAL AAL 0.426667 0.891892
210 GAL NAG GAL NAG GAL NAG 0.426667 0.673469
211 AAL GAL AAL GLA 0.426667 0.891892
212 NAG GAL GAL NAG 0.426667 0.6875
213 AAL GAL AAL GAL 0.426667 0.891892
214 GLC GLC XYS 0.426471 0.970588
215 GLC IFM 0.42623 0.761905
216 MAN IFM 0.42623 0.761905
217 OPM MAN MAN 0.422535 0.804878
218 BGC BGC BGC XYS GAL 0.421053 0.942857
219 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.421053 0.942857
220 BGC BGC BGC XYS BGC BGC 0.421053 0.942857
221 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.421053 0.942857
222 LSE 0.42029 0.6875
223 SOR GLC GLC GLC 0.42029 0.970588
224 GLC 7LQ 0.419355 0.885714
225 NGT GAL 0.41791 0.66
226 UMQ 0.41791 0.785714
227 LMT 0.41791 0.785714
228 LMU 0.41791 0.785714
229 GAL NGT 0.41791 0.66
230 DMU 0.41791 0.785714
231 GLO GLC GLC 0.416667 0.942857
232 BTU 0.416667 0.842105
233 TUR 0.416667 0.842105
234 NGA GLA GAL BGC 0.415584 0.733333
235 3CU GLC 0.415385 0.607843
236 GLA MMA ABE 0.414286 0.868421
237 FUC BGC GAL NAG GAL 0.411765 0.717391
238 2M8 0.410714 0.911765
239 BGC RAM BGC GAD 0.409639 0.846154
240 GLC BDF 0.40625 0.916667
241 SIA NAG GAL GAL 0.40625 0.622642
242 NAG GAL BGC 0.405405 0.733333
243 GLO GLC GLC GLC 0.405405 0.942857
244 GLA MAN RAM ABE 0.405063 0.891892
245 BMA MAN MAN MAN 0.405063 0.846154
246 Z6J 0.404762 0.742857
247 AHR 0.404762 0.742857
248 FUB 0.404762 0.742857
249 32O 0.404762 0.742857
250 RIB 0.404762 0.742857
251 XGP 0.403846 0.697674
252 GL1 0.403846 0.697674
253 M1P 0.403846 0.697674
254 G1P 0.403846 0.697674
255 GAL NAG MAN 0.402778 0.733333
256 FUC NDG GAL 0.402778 0.717391
257 GAL NDG FUC 0.402778 0.717391
258 GAL NAG FUC 0.402778 0.717391
259 MAN NAG GAL 0.402778 0.733333
260 FUC NAG GAL 0.402778 0.717391
261 NAG BMA MAN MAN MAN MAN MAN 0.402597 0.868421
262 NAG NAG BMA MAN 0.402439 0.634615
263 RGG 0.4 0.882353
264 6UZ 0.4 0.846154
265 GAL BGC NAG GAL 0.4 0.733333
266 LAG 0.4 0.6
267 GAL NAG GAL 0.4 0.702128
268 FUC GAL 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A0E; Ligand: M3M; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 3a0e.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S2Y FMN 0.004477 0.42301 None
2 1SBZ FMN 0.03166 0.40562 None
3 1UO5 PIH 0.02499 0.40548 None
4 1NU4 MLA 0.02557 0.40495 None
5 2XI7 XI7 0.02744 0.40335 None
6 2H6B 3C4 0.0275 0.40119 None
7 1X54 4AD 0.01363 0.41383 0.909091
8 3FS8 ACO 0.04801 0.42445 1.81818
9 3QQA TCH 0.01343 0.41104 2.72727
10 4M5P MLA 0.01246 0.41241 5.45455
11 2NZU BG6 0.004482 0.4104 5.45455
12 4KCF AKM 0.02409 0.401 5.45455
13 3TKA CTN 0.001075 0.49148 6.36364
14 1VDC FAD 0.04213 0.41302 6.36364
15 2ALG DAO 0.01119 0.41299 6.52174
16 2ALG HP6 0.01119 0.41299 6.52174
17 2XBP ATP 0.02484 0.42329 7.27273
18 4BAS GNP 0.007428 0.421 7.27273
19 1V35 NAI 0.04706 0.40589 8.18182
20 1DSS NAD 0.02576 0.4025 8.18182
21 1B8U OAA 0.0049 0.44392 9.09091
22 2ZJ3 G6P 0.007834 0.41819 9.09091
23 5DRN 5CT 0.009958 0.41309 9.09091
24 4TSK TLA 0.003053 0.43648 10
25 4NTD FAD 0.04973 0.4021 10
26 2PT9 2MH 0.02572 0.41209 11.8182
27 3RFV 15L 0.02085 0.40811 11.8182
28 1VPM COA 0.009642 0.41917 12.7273
29 4I71 AGV 0.01754 0.40072 12.7273
30 1R27 MGD 0.0344 0.40803 14.5455
31 1I9G SAM 0.04135 0.41191 15.4545
32 3TA2 ATP 0.009039 0.43316 16.3636
33 3S9K CIT 0.02856 0.41705 18.1818
34 2DKH 3HB 0.03313 0.41164 18.1818
35 4LED XXR 0.00003958 0.55918 40
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