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Receptor
PDB id Resolution Class Description Source Keywords
3R51 2.1 Å NON-ENZYME: OTHER STRUCTURE ANALYSIS OF A WOUND-INDUCIBLE LECTIN IPOMOELIN FRO POTATO IPOMOEA BATATAS BETA PRISM CARBOHYDRATE/SUGAR BINDING CARBOHYDRATE-BINDING
Ref.: IPOMOELIN, A JACALIN-RELATED LECTIN WITH A COMPACT TETRAMERIC ASSOCIATION AND VERSATILE CARBOHYDRATE B PROPERTIES REGULATED BY ITS N TERMINUS. PLOS ONE V. 7 40618 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MMA A:200;
Valid;
none;
Kd = 142 uM
194.182 C7 H14 O6 CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R51 2.1 Å NON-ENZYME: OTHER STRUCTURE ANALYSIS OF A WOUND-INDUCIBLE LECTIN IPOMOELIN FRO POTATO IPOMOEA BATATAS BETA PRISM CARBOHYDRATE/SUGAR BINDING CARBOHYDRATE-BINDING
Ref.: IPOMOELIN, A JACALIN-RELATED LECTIN WITH A COMPACT TETRAMERIC ASSOCIATION AND VERSATILE CARBOHYDRATE B PROPERTIES REGULATED BY ITS N TERMINUS. PLOS ONE V. 7 40618 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3R51 Kd = 142 uM MMA C7 H14 O6 CO[C@@H]1[....
2 4DDN Kd = 244 uM AMG C7 H14 O6 CO[C@@H]1[....
3 3R52 Kd = 498 uM GYP C7 H14 O6 CO[C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3R51 Kd = 142 uM MMA C7 H14 O6 CO[C@@H]1[....
2 4DDN Kd = 244 uM AMG C7 H14 O6 CO[C@@H]1[....
3 3R52 Kd = 498 uM GYP C7 H14 O6 CO[C@@H]1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3R51 Kd = 142 uM MMA C7 H14 O6 CO[C@@H]1[....
2 4DDN Kd = 244 uM AMG C7 H14 O6 CO[C@@H]1[....
3 3R52 Kd = 498 uM GYP C7 H14 O6 CO[C@@H]1[....
4 5XFI - NAG NAG BMA MAN MAN NAG GAL NAG n/a n/a
5 5AV7 - MMA MAN NAG MAN NAG NAG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MMA; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 MMA 1 1
2 GYP 1 1
3 AMG 1 1
4 MBG 1 1
5 MAN MMA 0.651163 0.914286
6 GAL MBG 0.613636 0.914286
7 M13 0.613636 0.914286
8 DR5 0.613636 0.914286
9 MMA MAN 0.613636 0.914286
10 MDM 0.613636 0.914286
11 TRE 0.583333 0.857143
12 GLA MBG 0.581395 0.914286
13 MA3 0.525 0.914286
14 G1P 0.512195 0.674419
15 M1P 0.512195 0.674419
16 GL1 0.512195 0.674419
17 XGP 0.512195 0.674419
18 BQZ 0.5 0.878788
19 DEG 0.488889 0.837838
20 2M4 0.478261 0.857143
21 WZ1 0.470588 0.842105
22 MAG 0.468085 0.727273
23 EBQ 0.468085 0.861111
24 2F8 0.468085 0.727273
25 RGG 0.466667 0.909091
26 MAN MMA MAN 0.464286 0.914286
27 BGC SSG SSG SGC MA3 0.462963 0.842105
28 GLC SSG SGC SGC MA3 0.462963 0.842105
29 BGC SGC SGC GTM 0.462963 0.842105
30 GAL MGC 0.462963 0.680851
31 GAT 0.458333 0.674419
32 GLC HEX 0.458333 0.775
33 JZR 0.458333 0.775
34 BHG 0.458333 0.775
35 SMD 0.45098 0.842105
36 2GS 0.45 1
37 B7G 0.44898 0.756098
38 KGM 0.44898 0.756098
39 LAT GLA 0.446809 0.857143
40 2M8 0.446809 0.882353
41 GTM BGC BGC 0.442623 0.842105
42 BNG 0.44 0.756098
43 GLC GLO 0.44 0.909091
44 BOG 0.44 0.756098
45 HSJ 0.44 0.756098
46 R1P 0.439024 0.6
47 GLA GAL 0.4375 0.857143
48 GLC GAL 0.4375 0.857143
49 BGC BMA 0.4375 0.857143
50 LBT 0.4375 0.857143
51 LAT 0.4375 0.857143
52 EBG 0.4375 0.810811
53 MAL 0.4375 0.857143
54 MAN GLC 0.4375 0.857143
55 56N 0.4375 0.805556
56 GLA GLA 0.4375 0.857143
57 LB2 0.4375 0.857143
58 N9S 0.4375 0.857143
59 NGR 0.4375 0.857143
60 CBI 0.4375 0.857143
61 GAL BGC 0.4375 0.857143
62 M3M 0.4375 0.857143
63 MAB 0.4375 0.857143
64 BMA GAL 0.4375 0.857143
65 CBK 0.4375 0.857143
66 BGC GAL 0.4375 0.857143
67 B2G 0.4375 0.857143
68 GAL FUC 0.431373 0.857143
69 MBG A2G 0.431034 0.680851
70 A2G MBG 0.431034 0.680851
71 GLA BGC 0.428571 0.857143
72 GLC GLC 0.428571 0.857143
73 BGC GLA 0.428571 0.857143
74 MAN BMA 0.428571 0.857143
75 BMA MAN 0.428571 0.857143
76 MAN MAN 0.428571 0.857143
77 GLA GLC 0.428571 0.857143
78 BMA GLA 0.428571 0.857143
79 BGC GLC 0.428571 0.857143
80 GLC BGC 0.428571 0.857143
81 LAK 0.428571 0.857143
82 GAL GAL 0.428571 0.857143
83 MLB 0.428571 0.857143
84 GLA BMA 0.428571 0.857143
85 GAL GLC 0.428571 0.857143
86 WZ2 0.42623 0.842105
87 GLA EGA 0.423077 0.861111
88 GAL PHB 0.423077 0.783784
89 T6P 0.42 0.666667
90 RZM 0.42 0.666667
91 BGC BGC SGC MGL 0.415385 0.842105
92 MGL SGC GLC GLC 0.415385 0.842105
93 MGL SGC BGC BGC 0.415385 0.842105
94 BMA IFM 0.415094 0.652174
95 MAN MAN BMA 0.415094 0.857143
96 VAM 0.415094 0.842105
97 IFM BMA 0.415094 0.652174
98 BMA BMA MAN 0.415094 0.857143
99 IFM BGC 0.415094 0.652174
100 NAG MBG 0.413793 0.680851
101 HNV 0.413793 0.842105
102 WZ3 0.412698 0.888889
103 GLC GLC GLC 0.411765 0.857143
104 DOM 0.411765 0.810811
105 SWE 0.411765 0.789474
106 MAN MAN MAN 0.411765 0.857143
107 BGC BGC 0.411765 0.833333
108 BMA BMA 0.411765 0.833333
109 MAN 7D1 0.411765 0.810811
110 GLC GLC GLC GLC GLC BGC 0.411765 0.857143
111 BMA MAN MAN 0.411765 0.857143
112 SUC 0.411765 0.789474
113 GLC GLC GLC GLC BGC 0.411765 0.857143
114 MFB 0.410256 0.727273
115 MFU 0.410256 0.727273
116 XLM 0.407407 0.888889
117 DMJ MAN 0.407407 0.638298
118 NOJ BGC 0.407407 0.638298
119 GLC DMJ 0.407407 0.638298
120 3X8 0.407407 0.763158
121 FK9 0.407407 0.756098
122 GLC BGC BGC BGC BGC BGC 0.403846 0.857143
123 MTT 0.403846 0.857143
124 MT7 0.403846 0.857143
125 GLC BGC BGC BGC BGC 0.403846 0.857143
126 MLR 0.403846 0.857143
127 GLC BGC BGC BGC 0.403846 0.857143
128 BGC BGC BGC GLC 0.403846 0.857143
129 BGC BGC BGC BGC BGC 0.403846 0.857143
130 GLA GAL BGC 0.403846 0.857143
131 SER MAN 0.403846 0.697674
132 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.403846 0.857143
133 CEX 0.403846 0.857143
134 CE6 0.403846 0.857143
135 BGC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
136 BMA BMA BMA 0.403846 0.857143
137 GLC GLC GLC GLC GLC 0.403846 0.857143
138 CTR 0.403846 0.857143
139 BMA MAN BMA 0.403846 0.857143
140 GLC GAL GAL 0.403846 0.857143
141 CE5 0.403846 0.857143
142 U63 0.403846 0.769231
143 BGC BGC BGC 0.403846 0.857143
144 CT3 0.403846 0.857143
145 GLA GAL GLC 0.403846 0.857143
146 DXI 0.403846 0.857143
147 BGC GLC GLC GLC 0.403846 0.857143
148 BGC BGC BGC BGC BGC BGC 0.403846 0.857143
149 GLC BGC GLC 0.403846 0.857143
150 MAN BMA BMA BMA BMA BMA 0.403846 0.857143
151 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.403846 0.857143
152 BGC GLC GLC GLC GLC 0.403846 0.857143
153 BGC BGC BGC BGC 0.403846 0.857143
154 CE8 0.403846 0.857143
155 CEY 0.403846 0.857143
156 MAN BMA BMA BMA BMA 0.403846 0.857143
157 BGC GLC GLC 0.403846 0.857143
158 BGC BGC GLC 0.403846 0.857143
159 BMA BMA BMA BMA BMA BMA 0.403846 0.857143
160 CTT 0.403846 0.857143
161 GLC GLC BGC 0.403846 0.857143
162 MAN MAN BMA BMA BMA BMA 0.403846 0.857143
163 GLC BGC BGC 0.403846 0.857143
164 MAN BMA BMA 0.403846 0.857143
165 B4G 0.403846 0.857143
166 BMA BMA BMA BMA BMA 0.403846 0.857143
167 GAL GAL GAL 0.403846 0.857143
168 GLC 7LQ 0.4 0.857143
169 IFM MAN 0.4 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R51; Ligand: MMA; Similar sites found with APoc: 312
This union binding pocket(no: 1) in the query (biounit: 3r51.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1MJH ATP None
2 5YJF SAH None
3 5YJF 8WO None
4 3O61 GDD None
5 3A4T SFG None
6 3MVH WFE None
7 2ZIF SAM None
8 3WB0 FEG None
9 4E5N NAD None
10 2JDC CAO 1.36986
11 1SQF SAM 1.875
12 5GT9 NAP 1.875
13 4GKY MAN 1.875
14 5MQ5 ASP 2.5
15 2CVQ NDP 2.5
16 2JL1 NAP 2.5
17 4UCI SAM 2.5
18 6EL3 NAP 2.5
19 3UOY FAD 2.5
20 3UOY NAP 2.5
21 1S7G APR 2.5
22 5JE0 SAH 2.5
23 5JE0 AZ8 2.5
24 2RGO FAD 2.5
25 2RGH FAD 2.5
26 1DLJ NAI 2.5
27 1BXG NAD 2.5
28 5NMX NAP 2.5
29 5NMX FAD 2.5
30 5GSN FAD 2.5
31 4PNE SAH 2.5
32 1U3G THF 3.125
33 4O4F ATP 3.125
34 1E5Q NDP 3.125
35 4KS7 X4Z 3.125
36 4XQC 13D 3.125
37 4XQC NAD 3.125
38 1JA9 NDP 3.125
39 2D1S SLU 3.75
40 2CSN CKI 3.75
41 4FZV SAM 3.75
42 2ZJ1 ARJ 3.75
43 2ZJ1 NAD 3.75
44 2V5X V5X 3.75
45 2F57 23D 3.75
46 3RKR NAP 3.75
47 4WKC BIG 3.75
48 1M0S CIT 3.75
49 2OEM 1AE 3.75
50 1EDO NAP 3.75
51 1EBF NAD 3.75
52 1R37 NAD 3.75
53 3S5W FAD 3.75
54 2B9W FAD 3.75
55 5YF1 8V0 3.75
56 5YF1 SFG 3.75
57 4WNP 3RJ 4.375
58 4PIO AVI 4.375
59 4PIO SAH 4.375
60 2BNE U5P 4.375
61 3NKS FAD 4.375
62 4P6G 2FZ 4.375
63 4DPL NAP 4.375
64 5BVA FAD 4.375
65 1FL2 FAD 4.375
66 4UP3 FAD 4.375
67 5YAP NAI 4.375
68 1LVL FAD 4.375
69 1TLL FMN 4.375
70 2WQN ADP 4.375
71 1L7E NAI 4.375
72 5YAP 8S0 4.375
73 2PVN P63 4.375
74 2PWY SAH 4.375
75 1MV8 NAD 4.375
76 6A1G 9OL 4.375
77 5J7X FAD 4.375
78 5JE8 NAD 4.375
79 1G8K MGD 4.51128
80 3BY8 MLT 4.92958
81 2ZXI FAD 5
82 2QZZ NAP 5
83 2QZZ EMF 5
84 3JQ8 NAP 5
85 3BMN NAP 5
86 4AG8 AXI 5
87 2VZ0 D64 5
88 4OOE NDP 5
89 5K6A NAP 5
90 3JQB NAP 5
91 3DMH SAM 5
92 3DMH GMP 5
93 5MQ6 NDP 5
94 4CM9 NAP 5
95 4CM4 NAP 5
96 3JQF NAP 5
97 2VZ0 NAP 5
98 3WMX NAD 5
99 1XKQ NDP 5.35714
100 2HMT NAI 5.55556
101 5EYY MDM 5.625
102 4LHD GLY 5.625
103 2GCG NDP 5.625
104 3HDY GDU 5.625
105 3HDY FDA 5.625
106 2Y5D NAP 5.625
107 2GQT FAD 5.625
108 5I49 2KH 5.625
109 5MLR GRQ 5.625
110 5MLR NAP 5.625
111 2PK3 A2R 5.625
112 3HDY FAD 5.625
113 1XDS SAM 5.625
114 3ITJ FAD 5.625
115 5UKL SIX 5.625
116 3MAX LLX 5.625
117 6HH6 A3R 5.625
118 5EES NAP 5.625
119 1JG3 ADN 5.625
120 2C1P FNZ 5.625
121 2PX8 SAH 5.94796
122 2BQP GLC 6.25
123 1OFS SUC 6.25
124 1LOB MMA 6.25
125 3ZYR NAG NAG BMA MAN MAN NAG NAG 6.25
126 3TKI S25 6.25
127 3E5A VX6 6.25
128 4M00 SUC 6.25
129 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 6.25
130 1WY7 SAH 6.25
131 6D6Y SAH 6.25
132 2WUF KEM 6.25
133 2Q4W FAD 6.25
134 2V51 ATP 6.25
135 4OM8 NAD 6.25
136 5YJI 8WO 6.25
137 5YJI SAH 6.25
138 2Z6J FMN 6.25
139 4C3Y ANB 6.25
140 4C3Y FAD 6.25
141 2OQ2 A3P 6.25
142 3UIM ANP 6.25
143 4L2H AR6 AR6 6.25
144 5WM2 SAL 6.25
145 5WM2 AMP 6.25
146 5Y2W PGA 6.875
147 4CQM NAP 6.875
148 5WP4 SAH 6.875
149 5CAE COA 6.875
150 5CAE SIN 6.875
151 5OOH NAP 6.875
152 5OOH 9ZZ 6.875
153 4P8K FAD 6.875
154 4P8K 38C 6.875
155 4KXQ APR 6.875
156 4I5I NAD 6.875
157 1F5N GNP 6.875
158 2JK0 ASP 6.875
159 5JZJ AN2 6.875
160 2O4C NAD 6.875
161 5WP5 SAH 6.875
162 2V6G NAP 7.5
163 1MHW BP4 CYS DAR TYR PEA 7.5
164 3PT9 SAH 7.5
165 6A3J SOE 7.5
166 6A3J NAI 7.5
167 3LZW FAD 7.5
168 3GDH SAH 7.5
169 3H8C NSZ 7.5
170 4C2V YJA 7.5
171 3QFA FAD 7.75862
172 3V8S 0HD 7.80488
173 1BW9 NAD 8.125
174 1Q0H NDP 8.125
175 1Q0H FOM 8.125
176 4L3L 5FI 8.125
177 1C1X NAD 8.125
178 3EI9 PL6 8.125
179 4Y85 499 8.125
180 1ORR NAD 8.125
181 5BSR AMP 8.125
182 2YG3 FAD 8.125
183 2WLT ASP 8.125
184 2FMD MAN MAN 8.75
185 5DF1 NAP 8.75
186 5DF1 58X 8.75
187 1XHL NDP 8.75
188 4YDD MD1 8.75
189 4YDD MGD 8.75
190 4YRY FAD 8.75
191 3GDN FAD 8.75
192 3GDN HBX 8.75
193 4EUU BX7 8.75
194 5L95 AMP 8.75
195 2P53 NNG 8.75
196 1LES GLC FRU 9.375
197 2DXU BT5 9.375
198 3OU2 SAH 9.375
199 4IVG ANP 9.375
200 4XB2 NDP 9.375
201 4XB2 HSE 9.375
202 1VPV PLM 9.375
203 3GFB NAD 9.42857
204 1H9A NAP 10
205 5U8U FAD 10
206 3ETG GTP 10
207 2VVM FAD 10
208 3ETG GLU 10
209 3ETG NDP 10
210 3H4V NAP 10
211 3FZG SAM 10
212 3QWI NAP 10
213 5TTJ FAD 10
214 3QWI CUE 10
215 3T7S SAM 10
216 4J56 FAD 10.5263
217 6C0T EE4 10.625
218 1NAA 6FA 10.625
219 1PR9 NAP 11.0656
220 3D3W NAP 11.0656
221 4OBW SAM 11.25
222 5WGR FAD 11.25
223 2JFZ 003 11.25
224 1GET FAD 11.25
225 1GET NAP 11.25
226 2A92 NAI 11.25
227 1VM6 NAD 11.25
228 3C1O NAP 11.875
229 3I6I NDP 11.875
230 1O97 AMP 11.875
231 1O97 FAD 11.875
232 5UAV NDP 11.875
233 5UAV TFB 11.875
234 1T26 GBD 11.875
235 1T26 NAI 11.875
236 5V6F MAN BMA MAN 12.3188
237 2UYT ADP 12.5
238 2UYT LRH 12.5
239 1V59 FAD 12.5
240 1WG8 SAM 12.5
241 4M73 SAH 12.5
242 4M73 M72 12.5
243 1MVQ MMA 13.125
244 4EHU ANP 13.125
245 5EIN NAP 13.125
246 6AM8 TRP 13.125
247 4A3U FMN 13.75
248 2PHT MAN MAN MAN BMA MAN 13.75
249 2PHF MAN MAN BMA MAN 13.75
250 2PHU MAN MAN MAN BMA MAN 13.75
251 2GNM MAN 13.75
252 2PHW MAN MAN MAN BMA MAN MAN MAN 13.75
253 2GMP NAG MAN 13.75
254 2GN3 MMA 13.75
255 1Q8P MAN MMA 13.75
256 2PHR MAN MAN BMA MAN 13.75
257 2AR6 NAG MAN MAN MAN NAG 13.75
258 2PHT MAN MAN MAN 13.75
259 2GN3 MAN 13.75
260 2PHU MAN MAN 13.75
261 2GND MAN MMA 13.75
262 2PHR MAN MAN 13.75
263 2GNB MAN 13.75
264 2AR6 NAG MAN 13.75
265 2PHF MAN MAN 13.75
266 2AUY NAG MAN MMA 13.75
267 2PHW MAN MAN 13.75
268 4RPL FAD 13.75
269 4RPL 3UC 13.75
270 2GMM MAN MAN 13.75
271 3IWK NAD 13.75
272 2GND MAN 13.75
273 1Q8V MAN MAN 13.75
274 1Q8O MAN MMA 13.75
275 6ECT SAM 13.75
276 5OJ7 AR6 13.75
277 1Q8V MAN MAN MAN 13.75
278 2PHX MAN MAN MAN MAN 13.75
279 2JE7 XMM 14.375
280 1KPG SAH 15
281 5GZ9 ANP 15
282 1KPH SAH 15.625
283 4AUT FAD 15.625
284 5GM1 SAH 17.5
285 2WET FAD 17.5
286 1UDB UFG 18.125
287 1UDB NAD 18.125
288 1ELI PYC 18.125
289 1DJL NAP 18.125
290 2ZKJ ADP 18.75
291 1RPN NDP 18.75
292 5MSO NAP 19.375
293 4JK3 NAD 21.875
294 4J4H 1J1 21.875
295 4EDF UPG 22.5
296 6FLZ MMA 24.3056
297 1VBO MAN MAN MAN 24.8322
298 1VBO MAN 24.8322
299 1XXR MAN 28.5714
300 1TOQ AMG 33.8346
301 1KUJ MMA 34.5865
302 1WS5 MMA 34.5865
303 1JOT GAL A2G 34.5865
304 1WS4 GYP 34.5865
305 1UGW GAL 34.5865
306 1UGY GLA GLC 34.5865
307 1UGY GLA BGC 34.5865
308 1WS4 AMG 34.5865
309 1JAC AMG 34.5865
310 1UGX GAL MGC 34.5865
311 1M26 GAL A2G 35.2941
312 1C3M MAN MAN 45.5782
313 1ZGS XMM 50
Pocket No.: 2; Query (leader) PDB : 3R51; Ligand: MMA; 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: 3r51.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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