Receptor
PDB id Resolution Class Description Source Keywords
3CX4 2.29 Å EC: 2.4.1.21 CRYSTAL STRUCTURE OF E.COLI GS MUTANT E377A IN COMPLEX WITH ADP AND OLIGOSACCHARIDES ESCHERICHIA COLI GLYCOSYL-TRANSFERASE GT-B FOLD ROSSMANN FOLD CLOSED-FORMADP AND OLIGOSACCHARIDE BINDING GLYCOGEN BIOSYNTHESIS GLYCOSYLTRANSFERASE
Ref.: OLIGOSACCHARIDE BINDING IN ESCHERICHIA COLI GLYCOGEN SYNTHASE. BIOCHEMISTRY V. 48 10089 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
250 A:517;
Valid;
none;
submit data
268.331 C9 H20 N2 O5 S C1CN(...
ADP A:500;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
ETE A:520;
A:521;
A:522;
A:523;
A:524;
A:525;
A:526;
A:527;
A:528;
A:529;
A:530;
A:531;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
208.252 C9 H20 O5 COCCO...
GLC GLC A:504;
Valid;
none;
submit data
342.297 n/a O(CC1...
GLC GLC GLC A:501;
Valid;
none;
submit data
504.438 n/a O(CC1...
GLC GLC GLC GLC GLC A:506;
Valid;
none;
submit data
828.72 n/a O(C1C...
GLC GLC GLC GLC GLC BGC A:511;
Valid;
none;
submit data
990.861 n/a O(CC1...
NA A:518;
A:519;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QZS 2.2 Å EC: 2.4.1.21 CRYSTAL STRUCTURE OF WILD-TYPE E.COLI GS IN COMPLEX WITH ADP GLUCOSE(WTGSB) ESCHERICHIA COLI GLYCOSYL-TRANSFERASE GT-B FOLD ROSSMANN FOLD CLOSED-FORMGLUCOSE BINDING GLYCOGEN BIOSYNTHESIS GLYCOSYLTRANSFERASETRANSFERASE
Ref.: THE CRYSTAL STRUCTURES OF THE OPEN AND CATALYTICALL COMPETENT CLOSED CONFORMATION OF ESCHERICHIA COLI G SYNTHASE. J.BIOL.CHEM. V. 284 17796 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QZS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 3COP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2R4U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3CX4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 2R4T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2QZS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 3COP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2R4U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3CX4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 2R4T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QZS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 3COP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 2R4U - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3CX4 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 2R4T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1RZU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 250; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 250 1 1
2 7WF 0.742857 0.965517
3 EPE 0.5 0.901639
4 EP1 0.466667 0.932203
5 DVQ 0.457143 0.637931
Ligand no: 2; Ligand: ADP; Similar ligands found: 452
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 HEJ 0.9 1
3 ATP 0.9 1
4 A2D 0.895522 0.971831
5 5FA 0.887324 1
6 AQP 0.887324 1
7 AP5 0.884058 0.971831
8 B4P 0.884058 0.971831
9 BA3 0.869565 0.971831
10 AN2 0.84507 0.985915
11 AT4 0.84507 0.958904
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 A 0.823529 0.971429
15 AMP 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 APR 0.810811 0.971831
19 AR6 0.810811 0.971831
20 ANP 0.802632 0.972222
21 SAP 0.8 0.945946
22 AGS 0.8 0.945946
23 AD9 0.8 0.972222
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 ABM 0.763889 0.917808
30 APC 0.763158 0.958904
31 PRX 0.763158 0.893333
32 ATF 0.759494 0.958904
33 A22 0.753086 0.985915
34 AP2 0.743243 0.958904
35 A12 0.743243 0.958904
36 SRA 0.736111 0.918919
37 ADQ 0.73494 0.945205
38 25L 0.732558 0.985915
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 A3R 0.714286 0.907895
44 ATR 0.708861 0.971429
45 ADP PO3 0.708861 0.943662
46 PAP 0.708861 0.985714
47 SRP 0.707317 0.906667
48 7D3 0.706667 0.905405
49 25A 0.702381 0.971831
50 9X8 0.697674 0.92
51 OAD 0.697674 0.945205
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.883117
55 OOB 0.682353 0.931507
56 5SV 0.682353 0.848101
57 8QN 0.682353 0.931507
58 3OD 0.681818 0.945205
59 BIS 0.681818 0.933333
60 ALF ADP 0.674699 0.87013
61 ADP ALF 0.674699 0.87013
62 AMO 0.674419 0.932432
63 4AD 0.674419 0.92
64 PAJ 0.674419 0.884615
65 GAP 0.670732 0.893333
66 MAP 0.670588 0.945946
67 AHX 0.666667 0.896104
68 VO4 ADP 0.666667 0.931507
69 DLL 0.666667 0.931507
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LMS 0.653333 0.82716
75 LAD 0.651685 0.860759
76 WAQ 0.651685 0.883117
77 B5V 0.651685 0.906667
78 PR8 0.651685 0.85
79 ITT 0.65 0.943662
80 7D4 0.65 0.905405
81 G5P 0.648936 0.921053
82 XYA 0.647059 0.84507
83 ADN 0.647059 0.84507
84 RAB 0.647059 0.84507
85 1ZZ 0.644444 0.839506
86 ME8 0.644444 0.839506
87 FYA 0.644444 0.905405
88 NB8 0.644444 0.896104
89 TXA 0.644444 0.932432
90 6AD 0.642857 0.909091
91 ADP BMA 0.640449 0.918919
92 G3A 0.638298 0.921053
93 DAL AMP 0.632184 0.905405
94 AFH 0.631579 0.884615
95 9SN 0.630435 0.871795
96 9ZA 0.625 0.907895
97 DQV 0.625 0.958333
98 9ZD 0.625 0.907895
99 GTA 0.625 0.886076
100 YAP 0.623656 0.894737
101 B5M 0.623656 0.894737
102 FA5 0.623656 0.906667
103 B5Y 0.623656 0.894737
104 UP5 0.622449 0.92
105 HFD 0.619048 0.945946
106 XAH 0.617021 0.839506
107 AV2 0.616279 0.917808
108 AOC 0.615385 0.821918
109 48N 0.612245 0.896104
110 4UV 0.610526 0.894737
111 6V0 0.606061 0.896104
112 NAI 0.606061 0.907895
113 DND 0.606061 0.932432
114 NAX 0.606061 0.873418
115 NXX 0.606061 0.932432
116 TXD 0.606061 0.907895
117 5N5 0.605634 0.819444
118 5AS 0.604938 0.77907
119 A4P 0.60396 0.843373
120 DAT 0.60241 0.905405
121 A2R 0.602273 0.985915
122 TXE 0.6 0.907895
123 OMR 0.6 0.851852
124 4UU 0.597938 0.894737
125 GA7 0.597938 0.906667
126 A A 0.597826 0.944444
127 A4D 0.597222 0.819444
128 5CD 0.597222 0.805556
129 AP0 0.594059 0.896104
130 4TC 0.594059 0.896104
131 A3P 0.592593 0.971429
132 T5A 0.592233 0.841463
133 139 0.592233 0.873418
134 7D5 0.592105 0.878378
135 ATP A A A 0.589474 0.930556
136 LAQ 0.585859 0.839506
137 MYR AMP 0.585106 0.817073
138 F2R 0.580952 0.864198
139 YLP 0.58 0.819277
140 UPA 0.578431 0.907895
141 7DD 0.578313 0.985714
142 3AM 0.576923 0.929577
143 ADJ 0.576923 0.851852
144 COD 0.575472 0.811765
145 NAD 0.575472 0.931507
146 3AT 0.574713 0.971831
147 JB6 0.574468 0.883117
148 4UW 0.574257 0.860759
149 EP4 0.573333 0.753247
150 A2P 0.573171 0.957143
151 CNA 0.571429 0.932432
152 TYM 0.568627 0.906667
153 PPS 0.568182 0.873418
154 DTA 0.565789 0.786667
155 M2T 0.565789 0.734177
156 AR6 AR6 0.565657 0.917808
157 A3D 0.564815 0.918919
158 80F 0.564815 0.841463
159 3DH 0.564103 0.773333
160 G5A 0.563218 0.77907
161 YLB 0.563107 0.819277
162 YLC 0.563107 0.839506
163 AMP DBH 0.561224 0.893333
164 TYR AMP 0.561224 0.87013
165 MTA 0.558442 0.773333
166 DTP 0.556818 0.905405
167 AHZ 0.554455 0.817073
168 NA7 0.553191 0.958904
169 IOT 0.552381 0.831325
170 ZAS 0.55 0.766234
171 7MD 0.55 0.8625
172 ARG AMP 0.55 0.829268
173 IMO 0.548781 0.929577
174 YLA 0.54717 0.819277
175 NAE 0.544643 0.894737
176 TAD 0.544554 0.884615
177 A5A 0.544444 0.807229
178 2AM 0.544304 0.943662
179 TSB 0.543478 0.819277
180 6RE 0.54321 0.759494
181 AYB 0.542056 0.809524
182 NAQ 0.539823 0.871795
183 V3L 0.539326 0.971831
184 SSA 0.538462 0.8
185 AF3 ADP 3PG 0.538462 0.8375
186 ZID 0.535088 0.918919
187 LPA AMP 0.533981 0.817073
188 52H 0.532609 0.77907
189 VMS 0.532609 0.788235
190 54H 0.532609 0.788235
191 BTX 0.53211 0.841463
192 A3N 0.53012 0.786667
193 J7C 0.53012 0.769231
194 5X8 0.528736 0.763158
195 BT5 0.527273 0.831325
196 8X1 0.526882 0.752809
197 5CA 0.526882 0.8
198 53H 0.526882 0.77907
199 ARU 0.526316 0.860759
200 EAD 0.525862 0.873418
201 RGT 0.525253 0.958904
202 OVE 0.52439 0.905405
203 S4M 0.52381 0.666667
204 7DT 0.522727 0.985714
205 GDP 0.522222 0.92
206 DDS 0.522222 0.878378
207 AVV 0.521277 0.896104
208 NDE 0.521008 0.932432
209 7MC 0.518868 0.841463
210 DSH 0.518072 0.725
211 MAO 0.517647 0.759036
212 NSS 0.515789 0.8
213 DSZ 0.515789 0.8
214 LSS 0.515789 0.761364
215 P5A 0.515464 0.744444
216 DZD 0.513514 0.884615
217 NVA LMS 0.510417 0.752809
218 9K8 0.510204 0.714286
219 12D 0.509615 0.785714
220 M24 0.508772 0.85
221 YLY 0.508772 0.809524
222 P1H 0.508333 0.851852
223 5AD 0.506849 0.746479
224 GJV 0.505882 0.75
225 LEU LMS 0.505155 0.752809
226 AMP NAD 0.504505 0.905405
227 4TA 0.504505 0.807229
228 G A A A 0.504505 0.871795
229 NAJ PZO 0.504425 0.848101
230 GSU 0.5 0.77907
231 128 0.5 0.776471
232 KAA 0.5 0.752809
233 71V 0.5 0.907895
234 A3G 0.5 0.8
235 NDC 0.5 0.871795
236 7D7 0.5 0.743243
237 N0B 0.495726 0.819277
238 NJP 0.495495 0.945946
239 ODP 0.495495 0.909091
240 2SA 0.494624 0.932432
241 6C6 0.494505 0.881579
242 SFG 0.494382 0.75
243 0WD 0.491071 0.921053
244 YSA 0.490196 0.77907
245 PO4 PO4 A A A A PO4 0.489796 0.902778
246 SAM 0.48913 0.690476
247 6IA 0.48913 0.8375
248 A7D 0.488636 0.776316
249 6FA 0.488 0.841463
250 FB0 0.487805 0.804598
251 NAJ PYZ 0.487179 0.807229
252 A5D 0.483516 0.786667
253 IDP 0.483516 0.918919
254 SA8 0.483516 0.707317
255 PGS 0.483146 0.883117
256 MHZ 0.483146 0.697674
257 DA 0.482353 0.878378
258 D5M 0.482353 0.878378
259 NEC 0.482353 0.746667
260 NIA 0.481928 0.822785
261 Y3J 0.480519 0.726027
262 8PZ 0.480392 0.8
263 FAD 0.480315 0.851852
264 FAS 0.480315 0.851852
265 FDA 0.48 0.833333
266 N6P 0.479592 0.915493
267 GGZ 0.479167 0.825
268 U A 0.478261 0.907895
269 SAH 0.478261 0.74359
270 SAI 0.478261 0.734177
271 A G 0.477876 0.883117
272 NPW 0.477477 0.886076
273 NDP 0.477477 0.921053
274 AAM 0.476744 0.971429
275 C2R 0.47561 0.90411
276 AMZ 0.47561 0.916667
277 A A A 0.474747 0.905405
278 GTP 0.473684 0.92
279 U A G G 0.473684 0.883117
280 SMM 0.473684 0.686047
281 NZQ 0.473214 0.909091
282 TXP 0.473214 0.921053
283 A3S 0.47191 0.810811
284 SFD 0.46875 0.734043
285 AIR 0.468354 0.901408
286 AAT 0.468085 0.707317
287 EEM 0.468085 0.690476
288 J7V 0.466667 0.833333
289 Z5A 0.466667 0.77907
290 7C5 0.466667 0.818182
291 62F 0.465649 0.8625
292 HDV 0.463158 0.893333
293 FAY 0.462121 0.8625
294 A3T 0.461538 0.821918
295 ETB 0.461538 0.833333
296 DCA 0.461538 0.823529
297 A6D 0.46 0.722892
298 A U 0.459459 0.87013
299 GEK 0.459184 0.7375
300 6K6 0.459184 0.930556
301 RFL 0.458647 0.821429
302 NAP 0.458333 0.945205
303 S7M 0.458333 0.690476
304 4YB 0.457944 0.761364
305 WSA 0.454545 0.788235
306 TAP 0.454545 0.907895
307 FNK 0.454545 0.804598
308 COA 0.453782 0.823529
309 0T1 0.453782 0.823529
310 101 0.453488 0.878378
311 XNP 0.452174 0.873418
312 NA0 0.45082 0.932432
313 7RP 0.448276 0.928571
314 GP3 0.446809 0.921053
315 TM1 0.446602 0.77381
316 APU 0.446429 0.894737
317 PUA 0.445378 0.884615
318 V1N 0.443396 0.917808
319 7RA 0.443182 0.957747
320 COS 0.442623 0.804598
321 AMX 0.442623 0.833333
322 30N 0.442623 0.752688
323 CAO 0.442623 0.795455
324 QQY 0.44186 0.815789
325 ACK 0.44186 0.861111
326 649 0.441441 0.744444
327 0UM 0.44 0.698795
328 NHD 0.439655 0.905405
329 CMX 0.439024 0.823529
330 SCO 0.439024 0.823529
331 GCP 0.438776 0.896104
332 8BR 0.438202 0.906667
333 GNH 0.4375 0.907895
334 8Q2 0.4375 0.772727
335 3AD 0.4375 0.805556
336 NVA 2AD 0.43617 0.759494
337 62X 0.435644 0.666667
338 FCX 0.435484 0.795455
339 ACO 0.435484 0.795455
340 FAM 0.435484 0.804598
341 9JJ 0.434783 0.8625
342 GNP 0.434343 0.896104
343 9GM 0.434343 0.896104
344 NMX 0.433071 0.76087
345 MGP 0.43299 0.884615
346 26A 0.432099 0.763158
347 HAX 0.432 0.804598
348 K15 0.431373 0.682353
349 DG1 0.430894 0.921053
350 1DG 0.430894 0.921053
351 QQX 0.430233 0.805195
352 2VA 0.430108 0.8
353 S8M 0.43 0.759494
354 2MC 0.429688 0.769231
355 6G0 0.428571 0.884615
356 P5F 0.428571 0.823529
357 FYN 0.428571 0.823529
358 3KK 0.428571 0.804598
359 A C A C 0.428571 0.848101
360 7L1 0.427419 0.795455
361 FAI 0.426966 0.916667
362 RMB 0.426966 0.873239
363 AS 0.426966 0.833333
364 1RB 0.425287 0.885714
365 CA6 0.425197 0.729167
366 SOP 0.425197 0.804598
367 OXK 0.425197 0.804598
368 MCD 0.425197 0.804598
369 COK 0.425197 0.804598
370 G1R 0.424242 0.907895
371 SXZ 0.423077 0.710843
372 CC5 0.423077 0.816901
373 F2N 0.422535 0.813953
374 EO7 0.422222 0.788235
375 ANZ 0.422018 0.8
376 1VU 0.421875 0.795455
377 CMC 0.421875 0.804598
378 CO6 0.421875 0.804598
379 ZDA 0.421053 0.864865
380 GKE 0.420561 0.884615
381 GDC 0.420561 0.884615
382 GDD 0.420561 0.884615
383 NFD 0.420168 0.883117
384 GSP 0.42 0.873418
385 D3Y 0.42 0.789474
386 MC4 0.419847 0.76087
387 3D1 0.419753 0.773333
388 3L1 0.419753 0.773333
389 FA9 0.41958 0.864198
390 5GP 0.419355 0.906667
391 G 0.419355 0.906667
392 KB1 0.419048 0.698795
393 CAJ 0.418605 0.804598
394 SCD 0.418605 0.823529
395 CMP 0.417582 0.901408
396 2BA 0.417582 0.915493
397 SO8 0.416667 0.789474
398 VRT 0.416667 0.769231
399 N01 0.416667 0.905405
400 IVC 0.415385 0.813953
401 1HE 0.415385 0.786517
402 A1S 0.415385 0.804598
403 BCO 0.415385 0.804598
404 3HC 0.415385 0.813953
405 MLC 0.415385 0.804598
406 NMN AMP PO4 0.415254 0.87013
407 2FA 0.414634 0.813333
408 MGO 0.414141 0.860759
409 3NZ 0.413462 0.782051
410 COO 0.412214 0.804598
411 MCA 0.412214 0.795455
412 YE1 0.412214 0.813953
413 CAA 0.412214 0.813953
414 GAV 0.411765 0.884615
415 PRT 0.411215 0.931507
416 JLN 0.411111 0.890411
417 P2P 0.411111 0.902778
418 ZZB 0.410256 0.77381
419 SP1 0.409091 0.842105
420 RP1 0.409091 0.842105
421 2CP 0.409091 0.795455
422 SCA 0.409091 0.804598
423 103 0.409091 0.837838
424 PAX 0.408 0.829268
425 FAD NBT 0.407143 0.75
426 COW 0.406015 0.795455
427 3CP 0.406015 0.804598
428 IRC 0.406015 0.813953
429 BYC 0.406015 0.804598
430 CA8 0.406015 0.729167
431 1GZ 0.406015 0.795455
432 COF 0.406015 0.786517
433 HGG 0.406015 0.804598
434 2KQ 0.406015 0.786517
435 G2P 0.405941 0.884615
436 SLU 0.404959 0.770115
437 U A C C 0.404959 0.858974
438 RBZ 0.404494 0.849315
439 1CZ 0.404412 0.795455
440 FAQ 0.402985 0.804598
441 BCA 0.402985 0.795455
442 4CA 0.402985 0.795455
443 MTP 0.402439 0.730769
444 8OD 0.402062 0.945205
445 CO7 0.401515 0.804598
446 GRA 0.4 0.804598
447 G2R 0.4 0.884615
448 ENQ 0.4 0.916667
449 CNV FAD 0.4 0.8
450 GMV 0.4 0.896104
451 HXC 0.4 0.786517
452 HF7 0.4 0.893333
Ligand no: 3; Ligand: GLC GLC; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLA 1 1
2 GAL GLC 1 1
3 GLA BGC 1 1
4 BGC GLC 1 1
5 GLA GLC 1 1
6 LAK 1 1
7 GAL GAL 1 1
8 GLC BGC 1 1
9 MLB 1 1
10 MAN BMA 1 1
11 MAN MAN 1 1
12 BMA GLA 1 1
13 BMA MAN 1 1
14 GLC GLC 1 1
15 GLA BMA 1 1
16 BMA MAN MAN 0.953488 1
17 GLC GLC GLC GLC GLC BGC 0.953488 1
18 MAN MAN MAN 0.953488 1
19 GLC GLC GLC 0.953488 1
20 GLC GLC GLC GLC BGC 0.953488 1
21 AHR AHR 0.75 0.857143
22 FUB AHR 0.75 0.857143
23 MAN MAN MAN MAN 0.732143 1
24 MAN MAN BMA MAN 0.732143 1
25 AHR AHR AHR AHR AHR AHR 0.702128 0.857143
26 FUB AHR AHR 0.702128 0.857143
27 MAN BMA MAN 0.672727 1
28 MAN MMA 0.66 0.942857
29 GLC GLC GLC BGC 0.633333 1
30 M5S 0.606557 1
31 MAN BMA MAN MAN MAN 0.606557 1
32 MAN MAN MAN BMA MAN 0.575758 1
33 BMA BMA GLA BMA BMA 0.546875 1
34 MAN MMA MAN 0.540984 0.942857
35 MAN MAN MAN MAN MAN MAN MAN 0.535211 1
36 RAF 0.515625 0.891892
37 GIV 0.511628 0.848485
38 GLA 0.511628 0.848485
39 WOO 0.511628 0.848485
40 MAN 0.511628 0.848485
41 GAL 0.511628 0.848485
42 GLC 0.511628 0.848485
43 BGC 0.511628 0.848485
44 GXL 0.511628 0.848485
45 BMA 0.511628 0.848485
46 ALL 0.511628 0.848485
47 STW 0.507692 0.891892
48 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
49 BMA MAN MAN MAN MAN 0.485294 1
50 NGB 0.485294 0.622642
51 4CQ 0.483871 0.970588
52 WZ2 0.477612 0.868421
53 LBT 0.472727 1
54 N9S 0.472727 1
55 CBI 0.472727 1
56 MAB 0.472727 1
57 LAT 0.472727 1
58 CBK 0.472727 1
59 B2G 0.472727 1
60 BGC BMA 0.472727 1
61 GLC GAL 0.472727 1
62 GLA GLA 0.472727 1
63 BMA GAL 0.472727 1
64 GLA GAL 0.472727 1
65 MAL 0.472727 1
66 GAL BGC 0.472727 1
67 BGC GAL 0.472727 1
68 NAG MAN MAN 0.472222 0.733333
69 RGG 0.471698 0.882353
70 SUC GLA 0.471429 0.891892
71 DMJ MAN 0.466667 0.695652
72 NOJ BGC 0.466667 0.695652
73 WZ3 0.463768 0.916667
74 DEG 0.462963 0.769231
75 IFM MAN 0.459016 0.711111
76 EMZ 0.458333 0.783784
77 M6P 0.45098 0.674419
78 G6P 0.45098 0.674419
79 BG6 0.45098 0.674419
80 M6D 0.45098 0.674419
81 A6P 0.45098 0.674419
82 BGP 0.45098 0.674419
83 AHR AHR AHR 0.45 0.805556
84 EBG 0.446429 0.837838
85 M3M 0.446429 1
86 LB2 0.446429 1
87 NGR 0.446429 1
88 EBQ 0.446429 0.789474
89 MAN GLC 0.446429 1
90 MT7 0.440678 1
91 MAN BMA BMA BMA BMA BMA 0.440678 1
92 DXI 0.440678 1
93 GLC GAL GAL 0.440678 1
94 BGC BGC BGC BGC 0.440678 1
95 GLC BGC BGC BGC BGC BGC 0.440678 1
96 GLC BGC GLC 0.440678 1
97 CEX 0.440678 1
98 GLC BGC BGC BGC BGC 0.440678 1
99 BGC GLC GLC GLC GLC GLC GLC 0.440678 1
100 MLR 0.440678 1
101 BGC BGC BGC BGC BGC 0.440678 1
102 CE5 0.440678 1
103 MAN BMA BMA BMA BMA 0.440678 1
104 BMA BMA BMA BMA BMA 0.440678 1
105 MTT 0.440678 1
106 MAN MAN BMA BMA BMA BMA 0.440678 1
107 GLC GLC GLC GLC GLC 0.440678 1
108 BGC GLC GLC 0.440678 1
109 BMA MAN BMA 0.440678 1
110 BGC GLC GLC GLC 0.440678 1
111 GLA GAL GLC 0.440678 1
112 CT3 0.440678 1
113 BGC BGC BGC 0.440678 1
114 BGC BGC GLC 0.440678 1
115 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.440678 1
116 CTR 0.440678 1
117 CEY 0.440678 1
118 GLC BGC BGC 0.440678 1
119 GLA GAL BGC 0.440678 1
120 BMA BMA BMA BMA BMA BMA 0.440678 1
121 GLC GLC BGC 0.440678 1
122 CTT 0.440678 1
123 BGC BGC BGC BGC BGC BGC 0.440678 1
124 BGC BGC BGC GLC 0.440678 1
125 MAN BMA BMA 0.440678 1
126 B4G 0.440678 1
127 GAL GAL GAL 0.440678 1
128 BGC GLC GLC GLC GLC 0.440678 1
129 CE8 0.440678 1
130 BMA BMA BMA 0.440678 1
131 GLC BGC BGC BGC 0.440678 1
132 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.440678 1
133 CE6 0.440678 1
134 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.439024 0.6875
135 1GN ACY GAL ACY 1GN BGC GAL BGC 0.439024 0.6875
136 JZR 0.438596 0.714286
137 BHG 0.438596 0.714286
138 GLC HEX 0.438596 0.714286
139 TRE 0.4375 1
140 BMA Z4Y NAG 0.435897 0.717391
141 B7G 0.431034 0.738095
142 KGM 0.431034 0.738095
143 2M4 0.428571 1
144 MBG 0.428571 0.857143
145 MMA 0.428571 0.857143
146 GYP 0.428571 0.857143
147 AMG 0.428571 0.857143
148 GAL GAL SO4 0.424242 0.66
149 BOG 0.423729 0.738095
150 BNG 0.423729 0.738095
151 HSJ 0.423729 0.738095
152 M1P 0.423077 0.697674
153 XGP 0.423077 0.697674
154 G1P 0.423077 0.697674
155 GL1 0.423077 0.697674
156 BGC BGC XYS BGC 0.418919 0.942857
157 GAL FUC 0.416667 0.941176
158 SER MAN 0.416667 0.72093
159 XYT 0.415385 0.767442
160 BQZ 0.415094 0.909091
161 6SA 0.414894 0.733333
162 GAL BGC NAG GAL 0.413333 0.733333
163 GAL BGC BGC XYS 0.410959 0.942857
164 BGC BGC BGC GLC BGC BGC 0.409836 1
165 GLC BGC BGC BGC BGC BGC BGC 0.409836 1
166 GLA EGA 0.409836 0.942857
167 DGD 0.409639 0.733333
168 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409091 0.733333
169 NAG NAG BMA MAN MAN 0.406977 0.6875
170 T6P 0.40678 0.767442
171 GLA GAL GAL 0.40625 1
172 IAB 0.404494 0.733333
173 MAN MAN BMA 0.403226 1
174 BMA BMA MAN 0.403226 1
175 GLC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
176 BGC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
177 BGC BGC XYS BGC XYS BGC XYS 0.402597 0.942857
178 BMA MAN MAN MAN 0.4 1
Ligand no: 4; Ligand: GLC GLC GLC; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 1 1
3 GLC GLC GLC 1 1
4 GLC GLC GLC GLC BGC 1 1
5 GLC GLC GLC GLC GLC BGC 1 1
6 MAN BMA 0.953488 1
7 BMA MAN 0.953488 1
8 BMA GLA 0.953488 1
9 GLA GLC 0.953488 1
10 LAK 0.953488 1
11 GLA BGC 0.953488 1
12 MLB 0.953488 1
13 GAL GAL 0.953488 1
14 MAN MAN 0.953488 1
15 GLC BGC 0.953488 1
16 BGC GLA 0.953488 1
17 GLA BMA 0.953488 1
18 GLC GLC 0.953488 1
19 GAL GLC 0.953488 1
20 BGC GLC 0.953488 1
21 FUB AHR AHR 0.744681 0.857143
22 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
23 MAN MAN BMA MAN 0.736842 1
24 MAN MAN MAN MAN 0.736842 1
25 AHR AHR 0.717391 0.857143
26 FUB AHR 0.717391 0.857143
27 MAN MMA 0.666667 0.942857
28 MAN BMA MAN 0.649123 1
29 GLC GLC GLC BGC 0.639344 1
30 M5S 0.612903 1
31 MAN BMA MAN MAN MAN 0.612903 1
32 MAN MAN MAN BMA MAN 0.58209 1
33 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
34 STW 0.538462 0.891892
35 BMA BMA GLA BMA BMA 0.530303 1
36 MAN MMA MAN 0.52381 0.942857
37 RAF 0.523077 0.891892
38 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
39 NGB 0.492754 0.622642
40 BGC 0.488889 0.848485
41 GXL 0.488889 0.848485
42 GLC 0.488889 0.848485
43 GIV 0.488889 0.848485
44 MAN 0.488889 0.848485
45 BMA 0.488889 0.848485
46 WOO 0.488889 0.848485
47 GLA 0.488889 0.848485
48 GAL 0.488889 0.848485
49 ALL 0.488889 0.848485
50 AHR AHR AHR 0.483333 0.805556
51 SUC GLA 0.478873 0.891892
52 BMA MAN MAN MAN MAN 0.471429 1
53 4CQ 0.46875 0.970588
54 WZ2 0.463768 0.868421
55 NAG MAN MAN 0.459459 0.733333
56 B2G 0.45614 1
57 CBI 0.45614 1
58 LAT 0.45614 1
59 GLA GAL 0.45614 1
60 MAL 0.45614 1
61 GLA GLA 0.45614 1
62 BGC BMA 0.45614 1
63 GLC GAL 0.45614 1
64 BMA GAL 0.45614 1
65 BGC GAL 0.45614 1
66 MAB 0.45614 1
67 GAL BGC 0.45614 1
68 N9S 0.45614 1
69 CBK 0.45614 1
70 LBT 0.45614 1
71 RGG 0.454545 0.882353
72 NOJ BGC 0.451613 0.695652
73 DMJ MAN 0.451613 0.695652
74 WZ3 0.450704 0.916667
75 DEG 0.446429 0.769231
76 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
77 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
78 IFM MAN 0.444444 0.711111
79 EMZ 0.44 0.783784
80 M6P 0.433962 0.674419
81 M6D 0.433962 0.674419
82 BGP 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 A6P 0.433962 0.674419
86 DGD 0.433735 0.733333
87 GAL GAL SO4 0.432836 0.66
88 EBQ 0.431034 0.789474
89 MAN GLC 0.431034 1
90 M3M 0.431034 1
91 EBG 0.431034 0.837838
92 LB2 0.431034 1
93 NGR 0.431034 1
94 BGC BGC XYS BGC 0.426667 0.942857
95 BMA MAN BMA 0.42623 1
96 CTR 0.42623 1
97 CE5 0.42623 1
98 GLC BGC BGC BGC BGC 0.42623 1
99 MT7 0.42623 1
100 BMA BMA BMA 0.42623 1
101 MAN MAN BMA BMA BMA BMA 0.42623 1
102 BMA BMA BMA BMA BMA 0.42623 1
103 MTT 0.42623 1
104 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
105 BGC BGC BGC BGC BGC 0.42623 1
106 MLR 0.42623 1
107 BGC GLC GLC 0.42623 1
108 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
109 MAN BMA BMA BMA BMA 0.42623 1
110 GLA GAL BGC 0.42623 1
111 CE6 0.42623 1
112 MAN BMA BMA 0.42623 1
113 DXI 0.42623 1
114 GLC BGC BGC BGC 0.42623 1
115 CE8 0.42623 1
116 BGC GLC GLC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 B4G 0.42623 1
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
120 MAN BMA BMA BMA BMA BMA 0.42623 1
121 CEY 0.42623 1
122 GLA GAL GLC 0.42623 1
123 BGC BGC BGC BGC BGC BGC 0.42623 1
124 CT3 0.42623 1
125 BGC GLC GLC GLC 0.42623 1
126 GLC GLC BGC 0.42623 1
127 GLC BGC BGC BGC BGC BGC 0.42623 1
128 GLC BGC GLC 0.42623 1
129 BGC BGC GLC 0.42623 1
130 CEX 0.42623 1
131 BGC BGC BGC 0.42623 1
132 GAL GAL GAL 0.42623 1
133 BGC BGC BGC BGC 0.42623 1
134 GLC GLC GLC GLC GLC 0.42623 1
135 BGC BGC BGC GLC 0.42623 1
136 GLC GAL GAL 0.42623 1
137 CTT 0.42623 1
138 BMA BMA BMA BMA BMA BMA 0.42623 1
139 BMA Z4Y NAG 0.425 0.717391
140 BHG 0.423729 0.714286
141 GLC HEX 0.423729 0.714286
142 JZR 0.423729 0.714286
143 TRE 0.42 1
144 WZ5 0.418605 0.702128
145 KGM 0.416667 0.738095
146 B7G 0.416667 0.738095
147 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
148 2M4 0.413793 1
149 MMA 0.411765 0.857143
150 GYP 0.411765 0.857143
151 AMG 0.411765 0.857143
152 MBG 0.411765 0.857143
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
155 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
156 BNG 0.409836 0.738095
157 BOG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 XGP 0.407407 0.697674
160 G1P 0.407407 0.697674
161 GL1 0.407407 0.697674
162 M1P 0.407407 0.697674
163 6SA 0.40625 0.733333
164 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
165 SER MAN 0.403226 0.72093
166 GAL FUC 0.403226 0.941176
167 XYT 0.402985 0.767442
168 GAL BGC NAG GAL 0.402597 0.733333
169 BQZ 0.4 0.909091
170 GAL BGC BGC XYS 0.4 0.942857
Ligand no: 5; Ligand: GLC GLC GLC GLC GLC; Similar ligands found: 322
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC BGC GLC 1 1
2 CE8 1 1
3 BGC GLC GLC GLC 1 1
4 CT3 1 1
5 GLA GAL GLC 1 1
6 MAN MAN BMA BMA BMA BMA 1 1
7 BGC GLC GLC 1 1
8 BGC BGC BGC BGC 1 1
9 GLC BGC BGC BGC BGC BGC 1 1
10 GLC BGC BGC 1 1
11 GLC GLC GLC GLC GLC GLC GLC GLC GLC 1 1
12 BGC GLC GLC GLC GLC 1 1
13 B4G 1 1
14 CEY 1 1
15 GLC GLC BGC 1 1
16 MAN BMA BMA BMA BMA 1 1
17 MLR 1 1
18 GAL GAL GAL 1 1
19 BGC BGC BGC BGC BGC BGC 1 1
20 MAN BMA BMA BMA BMA BMA 1 1
21 GLC BGC BGC BGC 1 1
22 CTT 1 1
23 DXI 1 1
24 CEX 1 1
25 CE5 1 1
26 GLC GLC GLC GLC GLC 1 1
27 BMA MAN BMA 1 1
28 CE6 1 1
29 BGC BGC BGC BGC BGC BGC BGC BGC BGC 1 1
30 GLA GAL BGC 1 1
31 BMA BMA BMA 1 1
32 MTT 1 1
33 MAN BMA BMA 1 1
34 GLC GAL GAL 1 1
35 BGC BGC BGC 1 1
36 BGC BGC BGC BGC BGC 1 1
37 BGC GLC GLC GLC GLC GLC GLC 1 1
38 BGC BGC GLC 1 1
39 BMA BMA BMA BMA BMA BMA 1 1
40 BMA BMA BMA BMA BMA 1 1
41 CTR 1 1
42 GLC BGC BGC BGC BGC 1 1
43 BGC BGC BGC GLC 1 1
44 MT7 1 1
45 LBT 0.909091 1
46 BMA GAL 0.909091 1
47 GLA GLA 0.909091 1
48 CBI 0.909091 1
49 LAT 0.909091 1
50 BGC GAL 0.909091 1
51 BGC BMA 0.909091 1
52 GLC GAL 0.909091 1
53 MAL 0.909091 1
54 GLA GAL 0.909091 1
55 B2G 0.909091 1
56 GAL BGC 0.909091 1
57 CBK 0.909091 1
58 MAB 0.909091 1
59 N9S 0.909091 1
60 BGC BGC BGC BGC BGC BGC BGC BGC 0.830189 1
61 LAT GLA 0.765957 1
62 BMA BMA GLA BMA BMA 0.758621 1
63 GLA GAL GAL 0.754717 1
64 GLC GLC GLC BGC 0.741379 1
65 BMA BMA BMA BMA 0.672414 0.941176
66 MMA MAN 0.653846 0.942857
67 DR5 0.653846 0.942857
68 NGA GAL BGC 0.650794 0.733333
69 GLA EGA 0.648148 0.942857
70 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.647059 0.942857
71 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.647059 0.942857
72 BGC BGC BGC XYS BGC BGC 0.647059 0.942857
73 XYT 0.637931 0.767442
74 ABD 0.637681 0.75
75 GAL NGA GLA BGC GAL 0.628571 0.733333
76 GLC GLC XYP 0.622951 1
77 GLA GAL BGC 5VQ 0.62069 0.891892
78 G2F BGC BGC BGC BGC BGC 0.616667 0.868421
79 BGC BGC XYS BGC 0.61194 0.942857
80 MAL EDO 0.607143 0.942857
81 U63 0.6 0.891892
82 BGC BGC BGC XYS GAL 0.6 0.942857
83 NGA GLA GAL BGC 0.591549 0.733333
84 GLA GAL GLC NBU 0.590164 0.846154
85 M3M 0.584906 1
86 LB2 0.584906 1
87 NGR 0.584906 1
88 MAN GLC 0.584906 1
89 BGC BGC BGC FRU 0.580645 0.868421
90 LAT NAG GAL 0.577465 0.733333
91 GLC GAL NAG GAL 0.577465 0.733333
92 BGC GLA GAL FUC 0.573529 0.970588
93 G2I 0.571429 0.767442
94 LAT FUC 0.571429 0.970588
95 GAL FUC 0.571429 0.941176
96 BGC GAL NAG GAL 0.571429 0.733333
97 OXZ BGC BGC 0.571429 0.6875
98 GAL NAG GAL GLC 0.571429 0.733333
99 BGC GAL FUC 0.571429 0.970588
100 FUC GAL GLC 0.571429 0.970588
101 GLC GLC G6D ACI GLC GLC GLC 0.571429 0.733333
102 G3I 0.571429 0.767442
103 GLC GAL FUC 0.571429 0.970588
104 8B7 0.571429 0.970588
105 2M4 0.566038 1
106 BQZ 0.56 0.909091
107 GLC GLC XYS 0.553846 0.970588
108 SOR GLC GLC GLC 0.545455 0.970588
109 GLO GLC GLC GLC 0.545455 0.970588
110 BGC BGC BGC XYS BGC XYS GAL 0.545455 0.942857
111 LAG 0.545455 0.6
112 GAL BGC BGC BGC XYS BGC XYS 0.545455 0.942857
113 GLC GLC DAF BGC 0.54321 0.702128
114 GLC GLC AGL HMC GLC 0.54321 0.702128
115 ARE 0.54321 0.733333
116 ACR GLC GLC GLC 0.54321 0.702128
117 GLC GLC ACI G6D GLC GLC 0.54321 0.702128
118 AAO 0.54321 0.733333
119 GLC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
120 BGC BGC XYS BGC XYS BGC XYS 0.541667 0.942857
121 BGC BGC BGC XYS BGC XYS XYS 0.541667 0.942857
122 GAL NDG 0.540984 0.733333
123 NLC 0.540984 0.733333
124 5GO 0.540984 0.66
125 NDG GAL 0.540984 0.733333
126 GAL BGC BGC XYS 0.536232 0.942857
127 BGC BGC BGC GLC BGC BGC 0.534483 1
128 GLC BGC BGC BGC BGC BGC BGC 0.534483 1
129 DEL 0.534483 0.970588
130 MVP 0.533333 0.733333
131 SGA BGC 0.532258 0.66
132 TRE 0.531915 1
133 BGC BGC 0.526316 0.914286
134 BMA BMA 0.526316 0.914286
135 LMT 0.523077 0.785714
136 LMU 0.523077 0.785714
137 UMQ 0.523077 0.785714
138 DMU 0.523077 0.785714
139 NAG GAL BGC 0.521127 0.733333
140 GLC ACI GLD GLC 0.519481 0.733333
141 GLC G6D ACI GLC 0.519481 0.733333
142 GLC G6D ADH GLC 0.519481 0.733333
143 GLC ACI G6D BGC 0.519481 0.733333
144 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.518519 0.942857
145 GAL BGC BGC BGC XYS XYS 0.518519 0.942857
146 GLC BGC BGC XYS BGC XYS XYS GAL 0.518519 0.942857
147 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.518519 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.518519 0.942857
149 BMA MAN MAN MAN 0.516129 1
150 FUC BGC GAL 0.515625 0.970588
151 SOR GLC GLC 0.515152 0.970588
152 RCB 0.514286 0.622642
153 GAL BGC NAG GAL 0.513889 0.733333
154 GLA MBG 0.509091 0.942857
155 ACI GLD GLC GAL 0.506667 0.733333
156 DAF GLC GLC 0.506667 0.733333
157 DAF BGC GLC 0.506667 0.733333
158 6UZ 0.5 0.846154
159 TXT 0.5 0.767442
160 GAC 0.5 0.767442
161 BMA BMA MAN 0.5 1
162 MAN MAN BMA 0.5 1
163 GLC ACI GLD GAL 0.493827 0.702128
164 GLC ACI G6D GLC 0.493827 0.702128
165 QV4 0.493827 0.733333
166 GLC GLC GLC PO4 SGC GLC 0.487805 0.66
167 NPJ 0.485714 0.622642
168 MAN BMA MAN 0.484375 1
169 ACR 0.481013 0.733333
170 QPS 0.481013 0.733333
171 4MU BGC BGC BGC BGC 0.480519 0.767442
172 GAL NAG MAN 0.478873 0.733333
173 DOM 0.474576 0.942857
174 GLO GLC GLC 0.472222 0.942857
175 GLA GAL NAG 0.471429 0.733333
176 10M 0.471429 0.733333
177 MAN BMA NAG 0.471429 0.733333
178 GAL GAL SO4 0.469697 0.66
179 8VZ 0.46875 0.673469
180 FMO 0.467742 0.868421
181 4MU BGC BGC 0.467532 0.767442
182 BGC BGC SGC MGL 0.465753 0.868421
183 MGL SGC GLC GLC 0.465753 0.868421
184 CM5 0.465753 0.891892
185 MGL SGC BGC BGC 0.465753 0.868421
186 ACR GLC 0.4625 0.702128
187 ACR GLC GLC GLC GLC 0.4625 0.702128
188 NAG GAL GAL NAG GAL 0.460526 0.6875
189 CGC 0.460317 0.941176
190 MA4 0.459459 0.891892
191 5QP 0.459016 0.885714
192 ACI G6D GLC ACI G6D BGC 0.457831 0.702128
193 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.457831 0.702128
194 BGC GLC AC1 GLC GLC GLC AC1 0.457831 0.702128
195 AC1 GLC AC1 BGC 0.457831 0.702128
196 DAF GLC DAF GLC GLC 0.457831 0.702128
197 ACI GLD GLC ACI G6D BGC 0.457831 0.702128
198 M13 0.457627 0.942857
199 MDM 0.457627 0.942857
200 GAL MBG 0.457627 0.942857
201 RZM 0.457627 0.688889
202 LSE 0.457143 0.6875
203 GLA GAL NAG FUC GAL GLC 0.454545 0.717391
204 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.453488 0.653061
205 GTM BGC BGC 0.450704 0.868421
206 MAN MAN MAN MAN 0.449275 1
207 MAN MAN BMA MAN 0.449275 1
208 ACG 0.448276 0.695652
209 NAG BMA 0.447761 0.653061
210 FUC GAL NAG GAL BGC 0.447059 0.717391
211 GAL GLC NAG GAL FUC 0.447059 0.717391
212 GLC NAG GAL GAL FUC 0.447059 0.717391
213 GAL A2G 0.446154 0.733333
214 A2G GAL 0.446154 0.733333
215 GAL NGA 0.446154 0.733333
216 BMA MAN MAN MAN MAN 0.444444 1
217 MAN BMA MAN MAN MAN 0.442857 1
218 M5S 0.442857 1
219 NAG GAL GAL NAG 0.441558 0.6875
220 GAL NAG GAL NAG GAL NAG 0.441558 0.673469
221 MAN MAN MAN GLC 0.441176 1
222 GLA GLC 0.440678 1
223 BGC GLA 0.440678 1
224 MAN BMA 0.440678 1
225 BGC GLC 0.440678 1
226 GLA BGC 0.440678 1
227 MAN MAN 0.440678 1
228 GLC BGC 0.440678 1
229 BMA MAN 0.440678 1
230 LAK 0.440678 1
231 GAL GAL 0.440678 1
232 BMA GLA 0.440678 1
233 GLA BMA 0.440678 1
234 GAL GLC 0.440678 1
235 MLB 0.440678 1
236 GLC GLC 0.440678 1
237 DAF GLC 0.44 0.733333
238 DAF BGC 0.44 0.733333
239 BGC SGC BGC SGC BGC SGC BGC SGC 0.438356 0.916667
240 TM6 0.438356 0.916667
241 ABL 0.4375 0.702128
242 FRU GAL 0.435484 0.842105
243 BMA FRU 0.435484 0.842105
244 FUC GAL GLA 0.432836 0.970588
245 GLA GAL FUC 0.432836 0.970588
246 GLA GLA FUC 0.432836 0.970588
247 GAL GAL FUC 0.432836 0.970588
248 FUC GLA GLA 0.432836 0.970588
249 BMA IFM 0.428571 0.711111
250 A2G GAL BGC FUC 0.428571 0.717391
251 BGC OXZ 0.428571 0.666667
252 IFM BGC 0.428571 0.711111
253 VAM 0.428571 0.868421
254 IFM BMA 0.428571 0.711111
255 GLF B8D 0.428571 0.775
256 9MR 0.428571 0.744186
257 ISX 0.428571 0.761905
258 BGC GAL NAG GAL FUC FUC 0.426966 0.702128
259 7SA 0.426966 0.702128
260 GLC GAL NAG GAL FUC FUC 0.426966 0.702128
261 MAN MAN MAN BMA MAN 0.426667 1
262 GLC GLC GLC GLC GLC BGC 0.42623 1
263 BMA MAN MAN 0.42623 1
264 GLC GLC GLC 0.42623 1
265 MAN MAN MAN 0.42623 1
266 GLC GLC GLC GLC BGC 0.42623 1
267 NOJ GLC 0.421875 0.695652
268 GLC DMJ 0.421875 0.695652
269 NOY BGC 0.421875 0.702128
270 MAN MNM 0.421875 0.702128
271 PA1 GCS 0.419355 0.767442
272 GCS GCS 0.419355 0.767442
273 HMC AGL GLC 0.417722 0.717391
274 3SA 0.417722 0.733333
275 GAL 0.416667 0.848485
276 GXL 0.416667 0.848485
277 ALL 0.416667 0.848485
278 6SA 0.416667 0.733333
279 GLA 0.416667 0.848485
280 GLC 0.416667 0.848485
281 MAN 0.416667 0.848485
282 XZZ BGC BGC 0.416667 0.702128
283 WOO 0.416667 0.848485
284 BMA 0.416667 0.848485
285 BGC 0.416667 0.848485
286 GIV 0.416667 0.848485
287 HSD G6D GLC HSD G6D GLC BGC 0.41573 0.673469
288 ACI G6D GLC ACI G6D GLC GLC 0.41573 0.673469
289 HSD G6D GLC HSD G6D GLC GLC 0.41573 0.673469
290 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.41573 0.673469
291 GAL NAG GAL 0.415584 0.702128
292 GCS GCS GCS GCS GCS 0.415385 0.767442
293 GCS GCS GCS GCS GCS GCS 0.415385 0.767442
294 GCS GCS GCS 0.415385 0.767442
295 P3M 0.414286 0.767442
296 MAN DGO 0.412698 0.914286
297 AGL GLC HMC AGL GLC BGC 0.411111 0.653061
298 NAG NDG BMA 0.410256 0.634615
299 NAG NAG BMA 0.410256 0.634615
300 T6P 0.409836 0.767442
301 GDQ GLC 0.409091 0.666667
302 MAN G63 0.409091 0.653061
303 FUC BGC GAL NAG GAL 0.409091 0.717391
304 AMG 0.403846 0.857143
305 GYP 0.403846 0.857143
306 MMA 0.403846 0.857143
307 MBG 0.403846 0.857143
308 MAN 7D1 0.403226 0.888889
309 GAL MGC 0.402985 0.702128
310 BGC BGC XYS BGC XYS GAL 0.4 0.916667
311 Z6J 0.4 0.742857
312 RIB 0.4 0.742857
313 FUC NDG GAL 0.4 0.717391
314 A2G MBG 0.4 0.702128
315 A2G GAL NAG FUC GAL GLC 0.4 0.673469
316 AHR 0.4 0.742857
317 GLC GAL NAG GAL FUC A2G 0.4 0.673469
318 MAN MAN MAN MAN MAN MAN MAN 0.4 1
319 GAL NDG FUC 0.4 0.717391
320 FUB 0.4 0.742857
321 32O 0.4 0.742857
322 MBG A2G 0.4 0.702128
Ligand no: 6; Ligand: GLC GLC GLC GLC GLC BGC; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 1 1
3 GLC GLC GLC 1 1
4 GLC GLC GLC GLC BGC 1 1
5 GLC GLC GLC GLC GLC BGC 1 1
6 MAN BMA 0.953488 1
7 BMA MAN 0.953488 1
8 BMA GLA 0.953488 1
9 GLA GLC 0.953488 1
10 LAK 0.953488 1
11 GLA BGC 0.953488 1
12 MLB 0.953488 1
13 GAL GAL 0.953488 1
14 MAN MAN 0.953488 1
15 GLC BGC 0.953488 1
16 BGC GLA 0.953488 1
17 GLA BMA 0.953488 1
18 GLC GLC 0.953488 1
19 GAL GLC 0.953488 1
20 BGC GLC 0.953488 1
21 FUB AHR AHR 0.744681 0.857143
22 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
23 MAN MAN BMA MAN 0.736842 1
24 MAN MAN MAN MAN 0.736842 1
25 AHR AHR 0.717391 0.857143
26 FUB AHR 0.717391 0.857143
27 MAN MMA 0.666667 0.942857
28 MAN BMA MAN 0.649123 1
29 GLC GLC GLC BGC 0.639344 1
30 M5S 0.612903 1
31 MAN BMA MAN MAN MAN 0.612903 1
32 MAN MAN MAN BMA MAN 0.58209 1
33 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
34 STW 0.538462 0.891892
35 BMA BMA GLA BMA BMA 0.530303 1
36 MAN MMA MAN 0.52381 0.942857
37 RAF 0.523077 0.891892
38 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
39 NGB 0.492754 0.622642
40 BGC 0.488889 0.848485
41 GXL 0.488889 0.848485
42 GLC 0.488889 0.848485
43 GIV 0.488889 0.848485
44 MAN 0.488889 0.848485
45 BMA 0.488889 0.848485
46 WOO 0.488889 0.848485
47 GLA 0.488889 0.848485
48 GAL 0.488889 0.848485
49 ALL 0.488889 0.848485
50 AHR AHR AHR 0.483333 0.805556
51 SUC GLA 0.478873 0.891892
52 BMA MAN MAN MAN MAN 0.471429 1
53 4CQ 0.46875 0.970588
54 WZ2 0.463768 0.868421
55 NAG MAN MAN 0.459459 0.733333
56 B2G 0.45614 1
57 CBI 0.45614 1
58 LAT 0.45614 1
59 GLA GAL 0.45614 1
60 MAL 0.45614 1
61 GLA GLA 0.45614 1
62 BGC BMA 0.45614 1
63 GLC GAL 0.45614 1
64 BMA GAL 0.45614 1
65 BGC GAL 0.45614 1
66 MAB 0.45614 1
67 GAL BGC 0.45614 1
68 N9S 0.45614 1
69 CBK 0.45614 1
70 LBT 0.45614 1
71 RGG 0.454545 0.882353
72 NOJ BGC 0.451613 0.695652
73 DMJ MAN 0.451613 0.695652
74 WZ3 0.450704 0.916667
75 DEG 0.446429 0.769231
76 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
77 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
78 IFM MAN 0.444444 0.711111
79 EMZ 0.44 0.783784
80 M6P 0.433962 0.674419
81 M6D 0.433962 0.674419
82 BGP 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 A6P 0.433962 0.674419
86 DGD 0.433735 0.733333
87 GAL GAL SO4 0.432836 0.66
88 EBQ 0.431034 0.789474
89 MAN GLC 0.431034 1
90 M3M 0.431034 1
91 EBG 0.431034 0.837838
92 LB2 0.431034 1
93 NGR 0.431034 1
94 BGC BGC XYS BGC 0.426667 0.942857
95 BMA MAN BMA 0.42623 1
96 CTR 0.42623 1
97 CE5 0.42623 1
98 GLC BGC BGC BGC BGC 0.42623 1
99 MT7 0.42623 1
100 BMA BMA BMA 0.42623 1
101 MAN MAN BMA BMA BMA BMA 0.42623 1
102 BMA BMA BMA BMA BMA 0.42623 1
103 MTT 0.42623 1
104 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
105 BGC BGC BGC BGC BGC 0.42623 1
106 MLR 0.42623 1
107 BGC GLC GLC 0.42623 1
108 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
109 MAN BMA BMA BMA BMA 0.42623 1
110 GLA GAL BGC 0.42623 1
111 CE6 0.42623 1
112 MAN BMA BMA 0.42623 1
113 DXI 0.42623 1
114 GLC BGC BGC BGC 0.42623 1
115 CE8 0.42623 1
116 BGC GLC GLC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 B4G 0.42623 1
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
120 MAN BMA BMA BMA BMA BMA 0.42623 1
121 CEY 0.42623 1
122 GLA GAL GLC 0.42623 1
123 BGC BGC BGC BGC BGC BGC 0.42623 1
124 CT3 0.42623 1
125 BGC GLC GLC GLC 0.42623 1
126 GLC GLC BGC 0.42623 1
127 GLC BGC BGC BGC BGC BGC 0.42623 1
128 GLC BGC GLC 0.42623 1
129 BGC BGC GLC 0.42623 1
130 CEX 0.42623 1
131 BGC BGC BGC 0.42623 1
132 GAL GAL GAL 0.42623 1
133 BGC BGC BGC BGC 0.42623 1
134 GLC GLC GLC GLC GLC 0.42623 1
135 BGC BGC BGC GLC 0.42623 1
136 GLC GAL GAL 0.42623 1
137 CTT 0.42623 1
138 BMA BMA BMA BMA BMA BMA 0.42623 1
139 BMA Z4Y NAG 0.425 0.717391
140 BHG 0.423729 0.714286
141 GLC HEX 0.423729 0.714286
142 JZR 0.423729 0.714286
143 TRE 0.42 1
144 WZ5 0.418605 0.702128
145 KGM 0.416667 0.738095
146 B7G 0.416667 0.738095
147 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
148 2M4 0.413793 1
149 MMA 0.411765 0.857143
150 GYP 0.411765 0.857143
151 AMG 0.411765 0.857143
152 MBG 0.411765 0.857143
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
155 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
156 BNG 0.409836 0.738095
157 BOG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 XGP 0.407407 0.697674
160 G1P 0.407407 0.697674
161 GL1 0.407407 0.697674
162 M1P 0.407407 0.697674
163 6SA 0.40625 0.733333
164 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
165 SER MAN 0.403226 0.72093
166 GAL FUC 0.403226 0.941176
167 XYT 0.402985 0.767442
168 GAL BGC NAG GAL 0.402597 0.733333
169 BQZ 0.4 0.909091
170 GAL BGC BGC XYS 0.4 0.942857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QZS; Ligand: 250; 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: 2qzs.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QZS; Ligand: GLC; 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: 2qzs.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QZS; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qzs.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
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