Receptor
PDB id Resolution Class Description Source Keywords
2H39 2.23 Å EC: 2.7.7.12 CRYSTAL STRUCTURE OF AN ADP-GLUCOSE PHOSPHORYLASE FROM ARABI THALIANA WITH BOUND ADP-GLUCOSE ARABIDOPSIS THALIANA AT5G18200 ADP-GLUCOSE GALT-LIKE STRUCTURAL GENOMICS FUNCTFOLLOW-UP STUDY PROTEIN STRUCTURE INITIATIVE PSI CENTER EUKARYOTIC STRUCTURAL GENOMICS CESG TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF AN ADP-GLUCOSE PHOSPHORYLASE F ARABIDOPSIS THALIANA WITH BOUND ADP-GLUCOSE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADQ A:506;
B:507;
 Valid;
Valid;
 none;
none;
 submit data
589.342 C16 H25 N5 O15 P2 c1nc(...
CL A:402;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
ZN A:352;
A:353;
B:352;
B:353;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q4H 1.83 Å EC: 2.7.7.12 ENSEMBLE REFINEMENT OF THE CRYSTAL STRUCTURE OF GALT-LIKE PR ARABIDOPSIS THALIANA AT5G18200 ARABIDOPSIS THALIANA ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT GALSTRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENEUKARYOTIC STRUCTURAL GENOMICS CESG TRANSFERASE
Ref.: ENSEMBLE REFINEMENT OF PROTEIN CRYSTAL STRUCTURES: VALIDATION AND APPLICATION. STRUCTURE V. 15 1040 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Q4H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 2H39 - ADQ C16 H25 N5 O15 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2Q4H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 2H39 - ADQ C16 H25 N5 O15 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q4H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 2H39 - ADQ C16 H25 N5 O15 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADQ; Similar ligands found: 410
No: Ligand ECFP6 Tc MDL keys Tc
1 ADQ 1 1
2 A2D 0.7625 0.972222
3 HQG 0.761364 0.958904
4 BA3 0.743902 0.972222
5 B4P 0.73494 0.972222
6 AP5 0.73494 0.972222
7 ADP 0.73494 0.945205
8 AGS 0.732558 0.896104
9 ATP 0.729412 0.945205
10 HEJ 0.729412 0.945205
11 AN2 0.72619 0.932432
12 APR 0.72093 0.972222
13 AR6 0.72093 0.972222
14 AQP 0.72093 0.945205
15 5FA 0.72093 0.945205
16 ADP BMA 0.72043 0.972603
17 AD9 0.712644 0.92
18 AT4 0.705882 0.907895
19 M33 0.697674 0.932432
20 A22 0.695652 0.958904
21 ACP 0.689655 0.92
22 AMP 0.682927 0.917808
23 A 0.682927 0.917808
24 ACQ 0.677778 0.92
25 ATF 0.663043 0.907895
26 ANP 0.659341 0.92
27 ADX 0.659091 0.851852
28 CA0 0.659091 0.945946
29 AFH 0.656863 0.935065
30 6YZ 0.655914 0.92
31 KG4 0.651685 0.945946
32 50T 0.651685 0.906667
33 25L 0.646465 0.958904
34 PRX 0.644444 0.87013
35 ABM 0.639535 0.893333
36 45A 0.639535 0.893333
37 3OD 0.636364 0.945946
38 25A 0.635417 0.945205
39 AMP MG 0.635294 0.90411
40 SRA 0.635294 0.87013
41 OAD 0.632653 0.945946
42 9X8 0.632653 0.921053
43 A3R 0.628866 0.909091
44 A1R 0.628866 0.909091
45 APC 0.626374 0.907895
46 AP2 0.625 0.907895
47 A12 0.625 0.907895
48 TAT 0.623656 0.907895
49 T99 0.623656 0.907895
50 JNT 0.622449 0.945946
51 8LE 0.617021 0.896104
52 5AL 0.617021 0.932432
53 GKE 0.61165 0.910256
54 GDD 0.61165 0.910256
55 GDC 0.61165 0.910256
56 ADP MG 0.611111 0.917808
57 ADP BEF 0.611111 0.917808
58 00A 0.606061 0.909091
59 AU1 0.604396 0.92
60 8LH 0.604167 0.933333
61 SRP 0.604167 0.933333
62 139 0.603604 0.898734
63 ADV 0.602151 0.933333
64 RBY 0.602151 0.933333
65 OOB 0.602041 0.958904
66 KMQ 0.601942 0.933333
67 3UK 0.6 0.945946
68 4AD 0.59596 0.921053
69 QA7 0.591837 0.896104
70 8LQ 0.591837 0.907895
71 BIS 0.588235 0.884615
72 8QN 0.585859 0.932432
73 5SV 0.585859 0.82716
74 OZV 0.585859 0.945205
75 ATP MG 0.585106 0.917808
76 ADP PO3 0.585106 0.917808
77 APC MG 0.585106 0.893333
78 G3A 0.584906 0.897436
79 A2R 0.581633 0.958904
80 AMO 0.58 0.933333
81 PAJ 0.58 0.910256
82 G5P 0.579439 0.897436
83 BEF ADP 0.578947 0.893333
84 VO4 ADP 0.57732 0.894737
85 RAB 0.575 0.847222
86 XYA 0.575 0.847222
87 ADN 0.575 0.847222
88 AHX 0.574257 0.897436
89 DLL 0.574257 0.958904
90 GTA 0.574074 0.864198
91 PTJ 0.572816 0.873418
92 ME8 0.572816 0.841463
93 UP5 0.572727 0.921053
94 PAP 0.568421 0.931507
95 ATR 0.568421 0.917808
96 V2G 0.56701 0.897436
97 B5V 0.563107 0.933333
98 PR8 0.563107 0.875
99 LAD 0.563107 0.886076
100 WAQ 0.563107 0.884615
101 UPA 0.5625 0.934211
102 9SN 0.561905 0.897436
103 ALF ADP 0.561224 0.848101
104 ANP MG 0.561224 0.906667
105 MAP 0.56 0.896104
106 DQV 0.559633 0.958904
107 SON 0.55914 0.907895
108 TXD 0.558559 0.909091
109 6V0 0.558559 0.897436
110 NB8 0.557692 0.897436
111 TXA 0.557692 0.933333
112 1ZZ 0.557692 0.841463
113 FYA 0.557692 0.906667
114 A4P 0.557522 0.845238
115 GAP 0.556701 0.92
116 B5Y 0.556604 0.921053
117 OMR 0.553571 0.853659
118 ITT 0.553191 0.891892
119 LMS 0.550562 0.807229
120 48N 0.54955 0.897436
121 AP0 0.548673 0.897436
122 4TC 0.548673 0.897436
123 4UV 0.546296 0.921053
124 DND 0.544643 0.959459
125 NAI 0.544643 0.909091
126 NAX 0.544643 0.875
127 DAL AMP 0.544554 0.906667
128 FA5 0.542056 0.933333
129 B5M 0.542056 0.921053
130 2A5 0.541667 0.894737
131 LAQ 0.540541 0.841463
132 TXE 0.539823 0.909091
133 9ZD 0.539216 0.884615
134 9ZA 0.539216 0.884615
135 AOC 0.538462 0.8
136 80F 0.537815 0.865854
137 A3P 0.537634 0.917808
138 XAH 0.537037 0.841463
139 7D4 0.536842 0.881579
140 GA7 0.536364 0.933333
141 AR6 AR6 0.536364 0.945205
142 L3W 0.535088 0.907895
143 T5A 0.534483 0.843373
144 5AS 0.531915 0.781609
145 ATP A A A 0.527778 0.931507
146 ATP A 0.527778 0.931507
147 7D3 0.526882 0.881579
148 V3L 0.525253 0.945205
149 NA7 0.52381 0.907895
150 4UU 0.522523 0.921053
151 3AM 0.522222 0.90411
152 ADJ 0.521368 0.876543
153 A2P 0.521277 0.90411
154 COD 0.521008 0.813953
155 PPS 0.52 0.829268
156 4UW 0.517544 0.886076
157 CNA 0.516949 0.933333
158 JSQ 0.515152 0.896104
159 HFD 0.515152 0.896104
160 G5A 0.515152 0.781609
161 F2R 0.512605 0.865854
162 YLP 0.508772 0.843373
163 5N5 0.505882 0.821918
164 6AD 0.504951 0.8625
165 EAD 0.503937 0.875
166 JB6 0.5 0.884615
167 7D5 0.5 0.855263
168 5CD 0.5 0.783784
169 TYM 0.5 0.933333
170 A4D 0.5 0.821918
171 NAD 0.495868 0.932432
172 YLA 0.495798 0.843373
173 YLC 0.495726 0.864198
174 YLB 0.495726 0.843373
175 ARG AMP 0.495575 0.831325
176 MYR AMP 0.495413 0.819277
177 2AM 0.494505 0.917808
178 NO7 0.490385 0.907895
179 MTA 0.488889 0.753247
180 P1H 0.48855 0.853659
181 38V 0.488189 0.864198
182 M24 0.488 0.875
183 A3D 0.487805 0.92
184 NJP 0.487603 0.921053
185 IOT 0.487395 0.833333
186 TSB 0.485714 0.8
187 A5A 0.485437 0.788235
188 H1Q 0.484848 0.88
189 IMO 0.484211 0.878378
190 ZAS 0.483871 0.746835
191 EP4 0.483146 0.734177
192 LPA AMP 0.482759 0.819277
193 SSA 0.480769 0.802326
194 3AT 0.480392 0.918919
195 AYB 0.479339 0.833333
196 OVE 0.478723 0.881579
197 6RE 0.478723 0.740741
198 3DH 0.478261 0.753247
199 TAD 0.478261 0.8625
200 AMP DBH 0.477876 0.92
201 GDR 0.477876 0.886076
202 GFB 0.477876 0.886076
203 M2T 0.477778 0.716049
204 DTA 0.477778 0.789474
205 NSS 0.476636 0.781609
206 LSS 0.476636 0.744444
207 PUA 0.47619 0.8625
208 52H 0.47619 0.761364
209 VMS 0.47619 0.770115
210 YLY 0.47619 0.833333
211 54H 0.47619 0.770115
212 AHZ 0.474138 0.819277
213 6CK 0.473684 0.864198
214 RGT 0.473214 0.933333
215 D4F 0.472441 0.864198
216 NAE 0.472441 0.896104
217 NVA LMS 0.472222 0.736264
218 53H 0.471698 0.761364
219 8X1 0.471698 0.755556
220 5CA 0.471698 0.802326
221 BTX 0.471545 0.8
222 0WD 0.471545 0.897436
223 62F 0.471429 0.8875
224 AV2 0.471154 0.868421
225 FB0 0.470149 0.786517
226 CUU 0.47 0.918919
227 7MD 0.469565 0.8875
228 NAQ 0.46875 0.873418
229 A3N 0.46875 0.789474
230 BT5 0.467742 0.811765
231 AVV 0.46729 0.873418
232 C5G 0.46729 0.833333
233 TXP 0.467213 0.897436
234 DTP 0.466019 0.857143
235 7DT 0.465347 0.931507
236 ZID 0.465116 0.92
237 7DD 0.464646 0.931507
238 6MZ 0.463918 0.88
239 P5A 0.463636 0.747253
240 ODP 0.463415 0.886076
241 DSZ 0.462963 0.802326
242 AF3 ADP 3PG 0.462185 0.839506
243 ALF ADP 3PG 0.462185 0.839506
244 GDX 0.461538 0.897436
245 NAJ PZO 0.460317 0.85
246 NPW 0.459016 0.864198
247 NDP 0.459016 0.897436
248 ARU 0.458716 0.817073
249 NAD TDB 0.458333 0.918919
250 NAD IBO 0.458333 0.918919
251 LQJ 0.45614 0.945205
252 YSA 0.45614 0.781609
253 DZD 0.456 0.886076
254 5X8 0.455446 0.766234
255 DAT 0.455446 0.857143
256 NZQ 0.455285 0.886076
257 NDE 0.455224 0.907895
258 LEU LMS 0.454545 0.733333
259 J7C 0.453608 0.75
260 V1N 0.452174 0.945205
261 KAA 0.45045 0.755556
262 GSU 0.45045 0.781609
263 GZ0 0.45 0.898734
264 6FA 0.449275 0.843373
265 S4M 0.44898 0.670455
266 GJV 0.44898 0.731707
267 NDC 0.448529 0.873418
268 4TA 0.448 0.809524
269 K3K 0.447368 0.828947
270 9K8 0.446429 0.736264
271 7MC 0.446281 0.865854
272 NAJ PYZ 0.446154 0.809524
273 71V 0.444444 0.860759
274 MAO 0.444444 0.741176
275 UPG 0.443396 0.828947
276 GDU 0.443396 0.828947
277 UFM 0.443396 0.828947
278 DSH 0.443299 0.728395
279 SFD 0.442857 0.736842
280 FAD 0.442857 0.853659
281 FAS 0.442857 0.853659
282 N0B 0.442748 0.865854
283 APU 0.442623 0.896104
284 JB3 0.442623 0.875
285 O02 0.442308 0.873418
286 FDA 0.442029 0.813953
287 PO4 PO4 A A A A PO4 0.441441 0.90411
288 JB2 0.440678 0.886076
289 GKD 0.440678 0.910256
290 DDS 0.438095 0.831169
291 J4G 0.4375 0.896104
292 XNP 0.436508 0.851852
293 AMP NAD 0.436508 0.932432
294 8PZ 0.434783 0.802326
295 RFL 0.434483 0.823529
296 DCA 0.434109 0.804598
297 ETB 0.434109 0.813953
298 NWW 0.433333 0.739726
299 PGS 0.431373 0.8375
300 B1U 0.431034 0.73913
301 FNK 0.430556 0.786517
302 TAP 0.428571 0.884615
303 6C6 0.428571 0.835443
304 DAU 0.428571 0.746988
305 SAH 0.428571 0.746835
306 A3G 0.428571 0.802632
307 Z5A 0.428571 0.781609
308 4YB 0.428571 0.784091
309 FAY 0.427586 0.864198
310 COA 0.427481 0.804598
311 0T1 0.427481 0.804598
312 SFG 0.427184 0.753247
313 5AD 0.425287 0.726027
314 6IA 0.424528 0.817073
315 7C5 0.423729 0.820513
316 9JJ 0.422819 0.864198
317 2GW 0.422414 0.820513
318 ACO 0.422222 0.777778
319 A7D 0.421569 0.779221
320 A3S 0.421569 0.813333
321 KOY 0.421488 0.828947
322 NAP 0.421053 0.92
323 7D7 0.420455 0.746667
324 CO6 0.42029 0.786517
325 N6P 0.419643 0.890411
326 SA8 0.419048 0.710843
327 A5D 0.419048 0.789474
328 GGZ 0.418182 0.804878
329 GSP 0.418182 0.829268
330 128 0.418033 0.77907
331 1DG 0.41791 0.897436
332 CAO 0.41791 0.777778
333 AMX 0.41791 0.813953
334 COS 0.41791 0.786517
335 DG1 0.41791 0.897436
336 30N 0.41791 0.736842
337 MHZ 0.417476 0.701149
338 9BG 0.417323 0.897436
339 2MC 0.417266 0.752688
340 2SA 0.416667 0.907895
341 3KK 0.416058 0.786517
342 1GZ 0.415493 0.777778
343 K3E 0.415254 0.818182
344 SAI 0.415094 0.7375
345 GP3 0.415094 0.897436
346 7L1 0.414815 0.777778
347 SCO 0.414815 0.825581
348 CMX 0.414815 0.825581
349 NA0 0.414815 0.907895
350 WSA 0.414634 0.790698
351 GEK 0.414414 0.740741
352 QXP 0.414414 0.788235
353 1HE 0.414286 0.769231
354 D5M 0.414141 0.831169
355 DA 0.414141 0.831169
356 NEC 0.414141 0.75
357 GPD 0.413223 0.853659
358 OXK 0.413043 0.806818
359 SMM 0.412844 0.689655
360 GTP 0.412844 0.871795
361 FCX 0.411765 0.797753
362 FAM 0.411765 0.786517
363 MCA 0.411348 0.797753
364 8Q2 0.41129 0.775281
365 GDP 0.411215 0.871795
366 SAM 0.411215 0.694118
367 1VU 0.410072 0.777778
368 AAM 0.41 0.917808
369 G1R 0.409091 0.884615
370 HAX 0.408759 0.786517
371 YXS 0.408451 0.714286
372 YXR 0.408451 0.714286
373 GNH 0.407407 0.860759
374 AAT 0.407407 0.710843
375 EEM 0.407407 0.694118
376 K2W 0.40678 0.765432
377 Y3J 0.406593 0.706667
378 C2R 0.40625 0.88
379 AMZ 0.40625 0.866667
380 FYN 0.405797 0.804598
381 JBT 0.405714 0.757895
382 NVA 2AD 0.40566 0.7625
383 IRC 0.405594 0.795455
384 3HC 0.404255 0.795455
385 BCO 0.404255 0.786517
386 MLC 0.404255 0.806818
387 IVC 0.404255 0.795455
388 101 0.40404 0.855263
389 HDV 0.40367 0.846154
390 A6D 0.403509 0.72619
391 649 0.403226 0.747253
392 YZS 0.402878 0.714286
393 MCD 0.402878 0.806818
394 KGP 0.402878 0.714286
395 SOP 0.402878 0.786517
396 CA6 0.402878 0.714286
397 COK 0.402878 0.786517
398 4CA 0.402778 0.797753
399 BCA 0.402778 0.797753
400 F2N 0.402597 0.795455
401 6K6 0.401786 0.905405
402 K38 0.401709 0.805195
403 12D 0.401639 0.788235
404 CAA 0.401408 0.795455
405 COO 0.401408 0.786517
406 S7M 0.4 0.694118
407 CMC 0.4 0.806818
408 V47 0.4 0.810811
409 A3T 0.4 0.824324
410 NMX 0.4 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: ADQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q4H; Ligand: AMP; 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: 2q4h.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q4H; Ligand: AMP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2q4h.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3N1S 5GP 28.5714
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