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Receptor
PDB id Resolution Class Description Source Keywords
1JOT 2.2 Å NON-ENZYME: BINDING STRUCTURE OF THE LECTIN MPA COMPLEXED WITH T-ANTIGEN DISACCH MACLURA POMIFERA MULTI-WAVELENGTH ANOMALOUS DIFFRACTION (MAD) T-ANTIGEN LECMACLURA POMIFERA BETA PRISM
Ref.: STRUCTURE OF THE COMPLEX OF MACLURA POMIFERA AGGLUT THE T-ANTIGEN DISACCHARIDE, GALBETA1,3GALNAC. J.BIOL.CHEM. V. 273 6312 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL A2G A:134;
Valid;
none;
submit data
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JOT 2.2 Å NON-ENZYME: BINDING STRUCTURE OF THE LECTIN MPA COMPLEXED WITH T-ANTIGEN DISACCH MACLURA POMIFERA MULTI-WAVELENGTH ANOMALOUS DIFFRACTION (MAD) T-ANTIGEN LECMACLURA POMIFERA BETA PRISM
Ref.: STRUCTURE OF THE COMPLEX OF MACLURA POMIFERA AGGLUT THE T-ANTIGEN DISACCHARIDE, GALBETA1,3GALNAC. J.BIOL.CHEM. V. 273 6312 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1JOT - GAL A2G n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3LLZ Kd = 16 uM GAL NGA n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - GLA GAL GAL n/a n/a
6 5J51 - GLA GLA n/a n/a
7 5J4T - NAG MBG n/a n/a
8 1UGX Ka = 806000 M^-1 GAL MGC n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
12 4AKB - GAL C6 H12 O6 C([C@@H]1[....
13 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
14 1JOT - GAL A2G n/a n/a
15 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
16 1M26 - GAL A2G n/a n/a
17 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3LLZ Kd = 16 uM GAL NGA n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
4 5J4X - GAL MBG n/a n/a
5 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
6 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
7 5JM1 - GLA GAL GAL n/a n/a
8 5J51 - GLA GLA n/a n/a
9 5J4T - NAG MBG n/a n/a
10 1UGX Ka = 806000 M^-1 GAL MGC n/a n/a
11 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
12 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
13 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
14 4AKC - GAL A2G n/a n/a
15 4AKB - GAL C6 H12 O6 C([C@@H]1[....
16 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
17 1JOT - GAL A2G n/a n/a
18 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
19 1M26 - GAL A2G n/a n/a
20 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL A2G; Similar ligands found: 276
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NGA 1 1
2 A2G GAL 1 1
3 GAL A2G 1 1
4 NAG A2G 0.716667 0.9375
5 NAG NGA 0.716667 0.9375
6 NAG BDP 0.68254 0.916667
7 NAG A2G GAL 0.681159 0.9375
8 GAL MGC 0.666667 0.957447
9 DR3 0.661765 0.978261
10 NDG GAL 0.639344 1
11 GAL NDG 0.639344 1
12 NLC 0.639344 1
13 1GN ACY GAL ACY 1GN BGC GAL BGC 0.628205 0.9375
14 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.628205 0.9375
15 GC4 NAG 0.617647 0.916667
16 GAL NDG FUC 0.608696 0.978261
17 FUC NDG GAL 0.608696 0.978261
18 UCD 0.585714 0.897959
19 NAG BDP NAG BDP NAG BDP NAG 0.582278 0.9
20 MAN BMA NAG 0.57971 1
21 GLA GAL NAG 0.57971 1
22 NGA GCD 0.577465 0.88
23 NAG GAD 0.577465 0.88
24 GAD NDG 0.577465 0.88
25 GCD NGA 0.577465 0.88
26 GAL NAG GAL GLC 0.567568 1
27 BGC GAL NAG GAL 0.567568 1
28 8VZ 0.5625 0.918367
29 NGA SER GAL 0.555556 0.882353
30 GAL TNR 0.555556 0.882353
31 GAL SER A2G 0.555556 0.882353
32 A2G SER GAL 0.555556 0.882353
33 GAL A2G MBN 0.554054 0.957447
34 GAL A2G THR 0.540541 0.882353
35 AMU 0.539683 0.87234
36 GAL NGA GLA BGC GAL 0.538462 1
37 NAG BMA 0.537313 0.897959
38 LB2 0.525424 0.733333
39 NGR 0.525424 0.733333
40 M3M 0.525424 0.733333
41 MAN GLC 0.525424 0.733333
42 GAL NAG MAN 0.520548 1
43 GAL NAG GAL NAG GAL NAG 0.519481 0.918367
44 NAG GAL GAL NAG 0.519481 0.9375
45 NAG GAL GAL NAG GAL 0.519481 0.9375
46 GAL LOG 0.514286 0.803571
47 GAL BGC NAG GAL 0.513158 1
48 NPO A2G GAL 0.512821 0.714286
49 GAL A2G NPO 0.512821 0.714286
50 2M4 0.508475 0.733333
51 GLA NAG GAL FUC 0.5 0.978261
52 NAG GAL 0.5 1
53 GAL NAG 0.5 1
54 GAL NAG GAL FUC 0.5 0.978261
55 MAG FUC GAL 0.5 0.9375
56 NAG BDP NAG BDP 0.494382 0.849057
57 CG3 A2G GAL 0.493827 0.703125
58 GLC GAL NAG GAL 0.493671 1
59 LAT NAG GAL 0.493671 1
60 FUC NAG GAL FUC 0.493506 0.957447
61 GAL NAG GAL 0.493506 0.957447
62 GAL NDG FUC FUC 0.493506 0.957447
63 FUC NDG GAL FUC 0.493506 0.957447
64 BDZ 0.493506 0.957447
65 FUC GAL NAG FUC 0.493506 0.957447
66 BCW 0.493506 0.957447
67 GAL NAG FUC FUC 0.493506 0.957447
68 FUC GAL NDG FUC 0.493506 0.957447
69 GAL NGA A2G 0.493151 0.9375
70 NGA 0.491228 0.888889
71 HSQ 0.491228 0.888889
72 BM3 0.491228 0.888889
73 NAG 0.491228 0.888889
74 NDG 0.491228 0.888889
75 A2G 0.491228 0.888889
76 GAL NOK 0.486111 0.8
77 BGC BGC BGC GLC BGC BGC 0.484375 0.733333
78 GLC BGC BGC BGC BGC BGC BGC 0.484375 0.733333
79 FUC GAL GLA 0.478261 0.755556
80 FUC GLA GLA 0.478261 0.755556
81 SIA GAL A2G 0.478261 0.865385
82 GLA GLA FUC 0.478261 0.755556
83 GLA GAL FUC 0.478261 0.755556
84 GAL GAL FUC 0.478261 0.755556
85 NGA GAL SIA 0.478261 0.865385
86 MAL 0.47541 0.733333
87 N9S 0.47541 0.733333
88 B2G 0.47541 0.733333
89 LAT 0.47541 0.733333
90 BGC BMA 0.47541 0.733333
91 GLC GAL 0.47541 0.733333
92 CBK 0.47541 0.733333
93 BGC GAL 0.47541 0.733333
94 GLA GLA 0.47541 0.733333
95 GAL BGC 0.47541 0.733333
96 BMA GAL 0.47541 0.733333
97 MAB 0.47541 0.733333
98 GLA GAL 0.47541 0.733333
99 LBT 0.47541 0.733333
100 CBI 0.47541 0.733333
101 BQZ 0.473684 0.666667
102 G6S NAG 0.473684 0.725806
103 NAG BDP NAG BDP NAG BDP 0.473118 0.865385
104 TRE 0.471698 0.733333
105 NDG NAG 0.471429 0.9375
106 NAG GDL 0.471429 0.9375
107 CBS 0.471429 0.9375
108 CBS CBS 0.471429 0.9375
109 GAL FUC 0.46875 0.733333
110 NAG NAG BMA 0.468354 0.865385
111 NAG NDG BMA 0.468354 0.865385
112 NGA GAL FUC 0.467532 0.978261
113 FUC NAG GAL 0.467532 0.9
114 A2G GAL FUC 0.467532 0.978261
115 FUC GLA A2G 0.467532 0.978261
116 FUC GAL A2G 0.467532 0.978261
117 A2G GLA FUC 0.467532 0.978261
118 NGA GAL BGC 0.466667 1
119 CGC 0.462687 0.733333
120 NAG GAL BGC 0.461538 1
121 NAG GAL NAG 0.461538 0.9375
122 M13 0.460317 0.73913
123 GAL MBG 0.460317 0.73913
124 MDM 0.460317 0.73913
125 NAG BMA MAN MAN MAN MAN 0.45977 1
126 GLA MBG 0.459016 0.73913
127 GAL NAG GAL BGC 0.457831 0.957447
128 NAG FUC 0.457143 0.934783
129 FUL GAL NAG 0.454545 0.978261
130 DR2 0.454545 0.978261
131 FUC GAL NDG 0.454545 0.978261
132 GAL NAG FUC 0.454545 0.978261
133 NDG GAL FUC 0.454545 0.978261
134 NAG GAL FUC 0.454545 0.978261
135 FUC GAL NAG 0.454545 0.978261
136 MAG 0.451613 0.893617
137 2F8 0.451613 0.893617
138 NGA GLA GAL BGC 0.451219 1
139 FUC BGC GAL 0.450704 0.755556
140 NAG AMU 0.45 0.9
141 NAG MUB 0.45 0.9
142 BMA MAN MAN MAN 0.449275 0.733333
143 GLC BGC BGC BGC BGC BGC 0.446154 0.733333
144 CT3 0.446154 0.733333
145 BGC BGC BGC BGC BGC BGC 0.446154 0.733333
146 BGC GLC GLC GLC 0.446154 0.733333
147 CEX 0.446154 0.733333
148 GLC BGC GLC 0.446154 0.733333
149 GLC BGC BGC BGC 0.446154 0.733333
150 MAN BMA BMA BMA BMA BMA 0.446154 0.733333
151 BGC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
152 BGC BGC GLC 0.446154 0.733333
153 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.446154 0.733333
154 MAN BMA BMA BMA BMA 0.446154 0.733333
155 MAN BMA BMA 0.446154 0.733333
156 GLC BGC BGC 0.446154 0.733333
157 CEY 0.446154 0.733333
158 BGC GLC GLC 0.446154 0.733333
159 GLC GLC BGC 0.446154 0.733333
160 BGC GLC GLC GLC GLC 0.446154 0.733333
161 CTT 0.446154 0.733333
162 MAN MAN BMA BMA BMA BMA 0.446154 0.733333
163 BMA BMA BMA BMA BMA BMA 0.446154 0.733333
164 GLA GAL GLC 0.446154 0.733333
165 MLR 0.446154 0.733333
166 GAL GAL GAL 0.446154 0.733333
167 BGC BGC BGC 0.446154 0.733333
168 GLC GLC GLC GLC GLC 0.446154 0.733333
169 B4G 0.446154 0.733333
170 BGC BGC BGC BGC 0.446154 0.733333
171 CE5 0.446154 0.733333
172 BMA BMA BMA 0.446154 0.733333
173 MTT 0.446154 0.733333
174 DXI 0.446154 0.733333
175 GLC BGC BGC BGC BGC 0.446154 0.733333
176 CTR 0.446154 0.733333
177 BGC BGC BGC BGC BGC 0.446154 0.733333
178 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.446154 0.733333
179 GLA GAL BGC 0.446154 0.733333
180 U63 0.446154 0.673469
181 BGC BGC BGC GLC 0.446154 0.733333
182 CE6 0.446154 0.733333
183 BMA MAN BMA 0.446154 0.733333
184 CE8 0.446154 0.733333
185 MT7 0.446154 0.733333
186 BMA BMA BMA BMA BMA 0.446154 0.733333
187 GLC GAL GAL 0.446154 0.733333
188 NAG NAG NAG NAG NAG NAG 0.445946 0.918367
189 CTO 0.445946 0.918367
190 NDG NAG NAG NAG 0.445946 0.918367
191 NDG NAG NAG 0.445946 0.918367
192 NAG NAG NAG NAG NDG 0.445946 0.918367
193 NAG NAG NAG NDG 0.445946 0.918367
194 NAG NAG NAG NAG NAG NAG NAG NAG 0.445946 0.918367
195 NDG NAG NAG NDG 0.445946 0.918367
196 NAG NAG NDG NAG 0.445946 0.918367
197 NAG NAG NAG NAG NAG 0.445946 0.918367
198 NAG NAG NDG 0.445946 0.918367
199 NAG NAG BMA MAN MAN 0.444444 0.9375
200 GAL GC2 0.443038 0.6875
201 NAG MAN BMA 0.441558 1
202 GLA GAL NAG FUC GAL GLC 0.44086 0.978261
203 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.43956 0.9
204 GLA EGA 0.439394 0.73913
205 NGA GAL 0.438356 0.93617
206 NAG GAL FUC FUC A2G 0.438202 0.918367
207 FUC GAL NAG A2G FUC 0.438202 0.918367
208 T6P 0.4375 0.6
209 DR5 0.4375 0.73913
210 MMA MAN 0.4375 0.73913
211 NAG NAG BMA MAN 0.436782 0.865385
212 LAT GLA 0.435484 0.733333
213 GLA GAL GAL 0.434783 0.733333
214 FUC GAL NAG GAL BGC 0.433333 0.978261
215 THR NGA GAL NAG 0.433333 0.882353
216 GLC NAG GAL GAL FUC 0.433333 0.978261
217 GAL GLC NAG GAL FUC 0.433333 0.978261
218 IFM BMA 0.432836 0.711538
219 MAN MAN BMA 0.432836 0.733333
220 BMA IFM 0.432836 0.711538
221 IFM BGC 0.432836 0.711538
222 BMA BMA MAN 0.432836 0.733333
223 BMA BMA 0.430769 0.680851
224 BGC BGC 0.430769 0.680851
225 NAG MBG 0.430556 0.957447
226 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.430108 1
227 FUC BGC GAL NAG GAL 0.428571 0.978261
228 MAN MNM 0.426471 0.84
229 FMO 0.426471 0.66
230 FUC NAG GLA GAL 0.425287 0.957447
231 MBG A2G 0.424658 0.957447
232 A2G MBG 0.424658 0.957447
233 GN1 0.424242 0.75
234 NG1 0.424242 0.75
235 MAN BMA MAN 0.422535 0.733333
236 P3M 0.418919 0.6
237 NG6 GCD 0.416667 0.661538
238 GCD NG6 0.416667 0.661538
239 UNU GAL NAG 0.416667 0.918367
240 MAN BMA NAG NAG MAN NAG GAL GAL 0.416667 0.918367
241 NAG MAN MAN MAN NAG GAL NAG GAL 0.416667 0.918367
242 GLA MAN ABE 0.415584 0.723404
243 RZM 0.415385 0.72549
244 SIA 2FG NAG 0.414141 0.803571
245 FUC NAG 0.413333 0.88
246 BGC OXZ 0.411765 0.672727
247 9MR 0.411765 0.74
248 BGC BGC BGC BGC BGC BGC BGC BGC 0.410959 0.733333
249 3QL 0.410256 0.865385
250 DOM 0.409091 0.702128
251 FUC BGC GAL NAG 0.409091 0.978261
252 FUC GAL NAG GAL FUC 0.409091 0.957447
253 4RS 0.408451 0.7
254 NAG NDG 0.407895 0.846154
255 NAG NAG 0.407895 0.846154
256 SIA GAL NGA GAL 0.407767 0.865385
257 GAL SIA NGA GAL 0.407767 0.865385
258 SIA NAG GAL GAL 0.407767 0.849057
259 SNG 0.40625 0.816327
260 NAG MAN BMA MAN NAG GAL 0.40625 0.9375
261 NOY BGC 0.405797 0.84
262 MAN MAN MAN GLC 0.405405 0.733333
263 L42 0.404762 0.646154
264 ASG GCD 0.404762 0.671875
265 XYT 0.402778 0.6
266 TCG 0.402439 0.775862
267 NAG MAN MAN 0.402439 1
268 GLC GLC XYP 0.4 0.733333
269 8VW 0.4 0.849057
270 NBG 0.4 0.888889
271 NAG MAN 0.4 0.957447
272 A2G GAL NAG FUC 0.4 0.918367
273 A2G GAL BGC FUC 0.4 0.978261
274 GLC 7LQ 0.4 0.659574
275 FUC GAL NAG A2G 0.4 0.918367
276 ABL 0.4 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JOT; Ligand: GAL A2G; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 1jot.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4O4F IHP None
2 3ZS9 ADP ALF None
3 2WOJ ADP ALF None
4 2QTR NXX 0.75188
5 1LVG ADP 1.50376
6 2PI8 NAG NAG NAG NAG NAG NAG 2.25564
7 1V25 ANP 2.25564
8 5THY SAH 2.25564
9 2H29 DND 2.25564
10 3D91 REM 3.00752
11 4ZRN NAD 3.00752
12 1ION ADP 3.00752
13 1C1X HFA 3.00752
14 6AYU F6P 3.00752
15 4ZRN UPG 3.00752
16 1NUS APC 3.00752
17 3ZQ6 ADP ALF 3.08642
18 2GV8 FAD 3.7594
19 3EWC MCF 3.7594
20 3O9L LPN 4.51128
21 2BJU IH4 4.51128
22 3ETG GLU 4.51128
23 3ETG NDP 4.51128
24 4WOE ADP 4.51128
25 4QRH 0O2 4.51128
26 5LU5 M7P 4.51128
27 6DNT NAD 5.26316
28 3DLS ADP 5.26316
29 1F74 NAY 5.26316
30 3ZO7 K6H 5.31915
31 4ZNO SUC 6.01504
32 6GKV SAH 6.01504
33 5XWV 8H6 6.01504
34 5KZD RCJ 6.01504
35 1N1G BCP 6.76692
36 4X1T UDP 6.76692
37 4OOP DUP 6.76692
38 4XVU ATP 6.76692
39 5JQ1 ZPF 6.76692
40 1HDR NAD 6.76692
41 4X7R 3YW 7.5188
42 5IBP ACE ASP GLU VAL ASP 0QE 7.5188
43 6BSX E7S 7.5188
44 3AJ6 NGA 7.5188
45 1IGJ DGX 7.5188
46 4GLL NAD 8.27068
47 5N2I NAP 8.27068
48 2H3H BGC 8.27068
49 5YJF SAH 9.02256
50 5KMS FAD 9.02256
51 5YJF 8WO 9.02256
52 1SUW NAP 9.02256
53 1KPG SAH 9.02256
54 1BGV GLU 9.77444
55 1ELI PYC 9.77444
56 4HVA 4HV 9.77444
57 5YJI 8WO 9.77444
58 4V03 ADP 10.5263
59 5UAO FAD 10.5263
60 2C9O ADP 10.5263
61 4DSG FAD 10.5263
62 4DSG UDP 10.5263
63 2A14 SAH 12.0301
64 6F3G CJN 15.0376
65 5UIU 8CG 15.0376
66 1VRP ADP 15.7895
67 4DHY GLC 16.5414
68 1M15 ADP 18.0451
69 1M15 ARG 18.0451
70 1E6E FAD 19.5312
71 5YRG BGC GLC 20
72 5YRF GLC GLC 20
73 5YRI GLC GLC 22.5564
74 5YRL GLC GLC 22.5564
75 5YRJ BGC GLC 22.5564
76 5YRM BGC GLC 22.5564
77 3LL2 MAN MAN MAN MAN MAN MAN MAN MAN 24.3902
78 2GUD MAN 24.5902
79 2GUC MAN 24.5902
80 2NU5 NAG 24.5902
81 2HYR BGC GLC 24.5902
82 2GUD BMA 24.5902
83 2HYQ MAN MAN 24.5902
84 2NUO BGC 24.5902
85 2GUE NAG 24.5902
86 4YDD MD1 25
87 4YDD MGD 25
88 3VY6 BGC BGC 28.5714
89 5XFH NAG MAN BMA MAN NAG GAL 30
90 1MUU NAD 30
91 3R51 MMA 34.5865
92 2V3V MGD 35
93 1OFD FMN 40
94 1OFD AKG 40
95 3D1R FBP 45
96 3HRD FAD 45
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