Receptor
PDB id Resolution Class Description Source Keywords
3K5I 2 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF N5-CARBOXYAMINOIMIDAZOLE SYNTHASE FROM ASPERGILLUS CLAVATUS IN COMPLEX WITH ADP AND 5- A MINOIMADAZOLE RIBONUCLEOTIDE ASPERGILLUS CLAVATUS PURINE BIOSYNTHESIS ATP-GRASP LYASE
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF ASPERGILLUS CLAVATUS N(5)-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE SYNTHETASE BIOCHEMISTRY V. 49 752 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
AIR A:402;
B:402;
C:402;
D:402;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
295.186 C8 H14 N3 O7 P c1c(n...
MG A:401;
B:401;
C:401;
D:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NA A:384;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NHE A:385;
C:384;
Invalid;
Invalid;
none;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K5I 2 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF N5-CARBOXYAMINOIMIDAZOLE SYNTHASE FROM ASPERGILLUS CLAVATUS IN COMPLEX WITH ADP AND 5- A MINOIMADAZOLE RIBONUCLEOTIDE ASPERGILLUS CLAVATUS PURINE BIOSYNTHESIS ATP-GRASP LYASE
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF ASPERGILLUS CLAVATUS N(5)-CARBOXYAMINOIMIDAZOLE RIBONUCLEOTIDE SYNTHETASE BIOCHEMISTRY V. 49 752 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3K5H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3K5I - AIR C8 H14 N3 O7 P c1c(n(cn1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3K5H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3K5I - AIR C8 H14 N3 O7 P c1c(n(cn1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3K5H - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 3K5I - AIR C8 H14 N3 O7 P c1c(n(cn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 435
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 AQP 0.887324 1
5 5FA 0.887324 1
6 AP5 0.884058 0.971831
7 B4P 0.884058 0.971831
8 BA3 0.869565 0.971831
9 AN2 0.84507 0.985915
10 M33 0.833333 0.958333
11 ACQ 0.826667 0.972222
12 A 0.823529 0.971429
13 AMP 0.823529 0.971429
14 ACP 0.821918 0.972222
15 AR6 0.810811 0.971831
16 APR 0.810811 0.971831
17 ANP 0.802632 0.972222
18 AD9 0.8 0.972222
19 AGS 0.8 0.945946
20 SAP 0.8 0.945946
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 TAT 0.779221 0.958904
24 AMP MG 0.774648 0.891892
25 50T 0.773333 0.958333
26 ABM 0.763889 0.917808
27 APC 0.763158 0.958904
28 PRX 0.763158 0.893333
29 ATF 0.759494 0.958904
30 A22 0.753086 0.985915
31 A12 0.743243 0.958904
32 AP2 0.743243 0.958904
33 ADP MG 0.736842 0.905405
34 SRA 0.736111 0.918919
35 ADQ 0.73494 0.945205
36 25L 0.732558 0.985915
37 ADP BEF 0.727273 0.881579
38 BEF ADP 0.727273 0.881579
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 ADP PO3 0.708861 0.943662
44 PAP 0.708861 0.985714
45 ATR 0.708861 0.971429
46 SRP 0.707317 0.906667
47 7D3 0.706667 0.905405
48 25A 0.702381 0.971831
49 ATP MG 0.7 0.905405
50 OAD 0.697674 0.945205
51 RBY 0.6875 0.932432
52 ADV 0.6875 0.932432
53 00A 0.686047 0.883117
54 5SV 0.682353 0.848101
55 8QN 0.682353 0.931507
56 OOB 0.682353 0.931507
57 3OD 0.681818 0.945205
58 BIS 0.681818 0.933333
59 ADP ALF 0.674699 0.87013
60 ALF ADP 0.674699 0.87013
61 AMO 0.674419 0.932432
62 4AD 0.674419 0.92
63 PAJ 0.674419 0.884615
64 GAP 0.670732 0.893333
65 MAP 0.670588 0.945946
66 DLL 0.666667 0.931507
67 ANP MG 0.666667 0.894737
68 VO4 ADP 0.666667 0.931507
69 AHX 0.666667 0.896104
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 LAD 0.651685 0.860759
75 WAQ 0.651685 0.883117
76 PR8 0.651685 0.85
77 ITT 0.65 0.943662
78 7D4 0.65 0.905405
79 G5P 0.648936 0.921053
80 RAB 0.647059 0.84507
81 ADN 0.647059 0.84507
82 XYA 0.647059 0.84507
83 TXA 0.644444 0.932432
84 1ZZ 0.644444 0.839506
85 ME8 0.644444 0.839506
86 NB8 0.644444 0.896104
87 FYA 0.644444 0.905405
88 6AD 0.642857 0.909091
89 ADP BMA 0.640449 0.918919
90 G3A 0.638298 0.921053
91 DAL AMP 0.632184 0.905405
92 AFH 0.631579 0.884615
93 9SN 0.630435 0.871795
94 GTA 0.625 0.886076
95 YAP 0.623656 0.894737
96 FA5 0.623656 0.906667
97 UP5 0.622449 0.92
98 XAH 0.617021 0.839506
99 AV2 0.616279 0.917808
100 AOC 0.615385 0.821918
101 48N 0.612245 0.896104
102 4UV 0.610526 0.894737
103 TXD 0.606061 0.907895
104 DND 0.606061 0.932432
105 NAX 0.606061 0.873418
106 NXX 0.606061 0.932432
107 NAI 0.606061 0.907895
108 6V0 0.606061 0.896104
109 5N5 0.605634 0.819444
110 5AS 0.604938 0.77907
111 A4P 0.60396 0.843373
112 DAT 0.60241 0.905405
113 A2R 0.602273 0.985915
114 TXE 0.6 0.907895
115 OMR 0.6 0.851852
116 4UU 0.597938 0.894737
117 A A 0.597826 0.944444
118 A4D 0.597222 0.819444
119 5CD 0.597222 0.805556
120 AP0 0.594059 0.896104
121 4TC 0.594059 0.896104
122 A3P 0.592593 0.971429
123 139 0.592233 0.873418
124 T5A 0.592233 0.841463
125 7D5 0.592105 0.878378
126 ATP A A A 0.589474 0.930556
127 LAQ 0.585859 0.839506
128 MYR AMP 0.585106 0.817073
129 YLP 0.58 0.819277
130 UPA 0.578431 0.907895
131 7DD 0.578313 0.985714
132 ADJ 0.576923 0.851852
133 3AM 0.576923 0.929577
134 COD 0.575472 0.811765
135 NAD 0.575472 0.931507
136 3AT 0.574713 0.971831
137 JB6 0.574468 0.883117
138 4UW 0.574257 0.860759
139 EP4 0.573333 0.753247
140 A2P 0.573171 0.957143
141 CNA 0.571429 0.932432
142 TYM 0.568627 0.906667
143 PPS 0.568182 0.873418
144 TYR AMP 0.56701 0.881579
145 DTA 0.565789 0.786667
146 M2T 0.565789 0.734177
147 AR6 AR6 0.565657 0.917808
148 A3D 0.564815 0.918919
149 3DH 0.564103 0.773333
150 G5A 0.563218 0.77907
151 YLB 0.563107 0.819277
152 YLC 0.563107 0.839506
153 AMP DBH 0.561224 0.893333
154 MTA 0.558442 0.773333
155 DTP 0.556818 0.905405
156 AHZ 0.554455 0.817073
157 NA7 0.553191 0.958904
158 IOT 0.552381 0.831325
159 7MD 0.55 0.8625
160 ZAS 0.55 0.766234
161 IMO 0.548781 0.929577
162 YLA 0.54717 0.819277
163 NAE 0.544643 0.894737
164 TAD 0.544554 0.884615
165 A5A 0.544444 0.807229
166 2AM 0.544304 0.943662
167 TSB 0.543478 0.819277
168 6RE 0.54321 0.759494
169 AYB 0.542056 0.809524
170 NAQ 0.539823 0.871795
171 V3L 0.539326 0.971831
172 ARG AMP 0.539216 0.829268
173 AF3 ADP 3PG 0.538462 0.8375
174 SSA 0.538462 0.8
175 LA8 ALF 3PG 0.538462 0.8375
176 ALF ADP 3PG 0.538462 0.8375
177 ZID 0.535088 0.918919
178 LPA AMP 0.533981 0.817073
179 54H 0.532609 0.788235
180 52H 0.532609 0.77907
181 VMS 0.532609 0.788235
182 BTX 0.53211 0.841463
183 J7C 0.53012 0.769231
184 A3N 0.53012 0.786667
185 5X8 0.528736 0.763158
186 BT5 0.527273 0.831325
187 5CA 0.526882 0.8
188 53H 0.526882 0.77907
189 ARU 0.526316 0.860759
190 EAD 0.525862 0.873418
191 RGT 0.525253 0.958904
192 OVE 0.52439 0.905405
193 S4M 0.52381 0.666667
194 7DT 0.522727 0.985714
195 GDP 0.522222 0.92
196 DDS 0.522222 0.878378
197 AVV 0.521277 0.896104
198 NDE 0.521008 0.932432
199 7MC 0.518868 0.841463
200 DSH 0.518072 0.725
201 MAO 0.517647 0.759036
202 LSS 0.515789 0.761364
203 DSZ 0.515789 0.8
204 NSS 0.515789 0.8
205 P5A 0.515464 0.744444
206 DZD 0.513514 0.884615
207 NVA LMS 0.510417 0.761364
208 12D 0.509615 0.785714
209 NAD IBO 0.509091 0.87013
210 M24 0.508772 0.85
211 YLY 0.508772 0.809524
212 P1H 0.508333 0.851852
213 5AD 0.506849 0.746479
214 GJV 0.505882 0.75
215 LEU LMS 0.505155 0.761364
216 G A A A 0.504505 0.871795
217 4TA 0.504505 0.807229
218 NAJ PZO 0.504425 0.848101
219 KAA 0.5 0.752809
220 NDC 0.5 0.871795
221 7D7 0.5 0.743243
222 71V 0.5 0.907895
223 A3G 0.5 0.8
224 128 0.5 0.776471
225 GSU 0.5 0.77907
226 N0B 0.495726 0.819277
227 NJP 0.495495 0.945946
228 ODP 0.495495 0.909091
229 2SA 0.494624 0.932432
230 6C6 0.494505 0.881579
231 SFG 0.494382 0.75
232 0WD 0.491071 0.921053
233 YSA 0.490196 0.77907
234 PO4 PO4 A A A A PO4 0.489796 0.902778
235 6IA 0.48913 0.8375
236 SAM 0.48913 0.690476
237 A7D 0.488636 0.776316
238 6FA 0.488 0.841463
239 FB0 0.487805 0.804598
240 NAJ PYZ 0.487179 0.85
241 IDP 0.483516 0.918919
242 A5D 0.483516 0.786667
243 SA8 0.483516 0.707317
244 MHZ 0.483146 0.697674
245 PGS 0.483146 0.883117
246 D5M 0.482353 0.878378
247 DA 0.482353 0.878378
248 NEC 0.482353 0.746667
249 NIA 0.481928 0.822785
250 Y3J 0.480519 0.726027
251 FAD 0.480315 0.851852
252 FAS 0.480315 0.851852
253 FDA 0.48 0.833333
254 N6P 0.479592 0.915493
255 GGZ 0.479167 0.825
256 SAH 0.478261 0.74359
257 SAI 0.478261 0.734177
258 NPW 0.477477 0.886076
259 NDP 0.477477 0.921053
260 AAM 0.476744 0.971429
261 AMZ 0.47561 0.916667
262 C2R 0.47561 0.90411
263 A A A 0.474747 0.905405
264 GTP 0.473684 0.92
265 U A G G 0.473684 0.883117
266 SMM 0.473684 0.686047
267 TXP 0.473214 0.921053
268 NZQ 0.473214 0.909091
269 A3S 0.47191 0.810811
270 AMP NAD 0.470588 0.881579
271 SFD 0.46875 0.734043
272 AIR 0.468354 0.901408
273 AAT 0.468085 0.707317
274 EEM 0.468085 0.690476
275 Z5A 0.466667 0.77907
276 7C5 0.466667 0.818182
277 J7V 0.466667 0.833333
278 62F 0.465649 0.8625
279 FAY 0.462121 0.8625
280 ETB 0.461538 0.833333
281 DCA 0.461538 0.823529
282 A3T 0.461538 0.821918
283 A6D 0.46 0.722892
284 A U 0.459459 0.87013
285 6K6 0.459184 0.930556
286 GEK 0.459184 0.7375
287 RFL 0.458647 0.821429
288 S7M 0.458333 0.690476
289 NAP 0.458333 0.945205
290 4YB 0.457944 0.761364
291 WSA 0.454545 0.788235
292 TAP 0.454545 0.907895
293 FNK 0.454545 0.804598
294 COA 0.453782 0.823529
295 0T1 0.453782 0.823529
296 101 0.453488 0.878378
297 XNP 0.452174 0.873418
298 NA0 0.45082 0.932432
299 7RP 0.448276 0.928571
300 GP3 0.446809 0.921053
301 TM1 0.446602 0.77381
302 APU 0.446429 0.894737
303 PUA 0.445378 0.884615
304 V1N 0.443396 0.917808
305 7RA 0.443182 0.957747
306 30N 0.442623 0.752688
307 CAO 0.442623 0.795455
308 AMX 0.442623 0.833333
309 COS 0.442623 0.804598
310 ACK 0.44186 0.861111
311 QQY 0.44186 0.815789
312 649 0.441441 0.744444
313 0UM 0.44 0.698795
314 NHD 0.439655 0.905405
315 CMX 0.439024 0.823529
316 SCO 0.439024 0.823529
317 GCP 0.438776 0.896104
318 8BR 0.438202 0.906667
319 GNH 0.4375 0.907895
320 3AD 0.4375 0.805556
321 62X 0.435644 0.666667
322 ACO 0.435484 0.795455
323 FCX 0.435484 0.795455
324 FAM 0.435484 0.804598
325 GNP 0.434343 0.896104
326 NMX 0.433071 0.76087
327 MGP 0.43299 0.884615
328 PLP AAD 0.432203 0.741573
329 26A 0.432099 0.763158
330 HAX 0.432 0.804598
331 K15 0.431373 0.682353
332 DG1 0.430894 0.921053
333 1DG 0.430894 0.921053
334 QQX 0.430233 0.805195
335 2VA 0.430108 0.8
336 S8M 0.43 0.759494
337 2MC 0.429688 0.769231
338 3KK 0.428571 0.804598
339 6G0 0.428571 0.884615
340 FYN 0.428571 0.823529
341 P5F 0.428571 0.823529
342 NAD BBN 0.428571 0.841463
343 U G A 0.427481 0.839506
344 AS 0.426966 0.833333
345 FAI 0.426966 0.916667
346 RMB 0.426966 0.873239
347 1RB 0.425287 0.885714
348 MCD 0.425197 0.804598
349 OXK 0.425197 0.804598
350 COK 0.425197 0.804598
351 CA6 0.425197 0.729167
352 SOP 0.425197 0.804598
353 G1R 0.424242 0.907895
354 CC5 0.423077 0.816901
355 SXZ 0.423077 0.710843
356 F2N 0.422535 0.813953
357 NAD CJ3 0.422222 0.811765
358 ANZ 0.422018 0.8
359 CMC 0.421875 0.804598
360 CO6 0.421875 0.804598
361 1VU 0.421875 0.795455
362 ZDA 0.421053 0.864865
363 GDD 0.420561 0.884615
364 GKE 0.420561 0.884615
365 GDC 0.420561 0.884615
366 NFD 0.420168 0.883117
367 GSP 0.42 0.873418
368 D3Y 0.42 0.789474
369 MC4 0.419847 0.76087
370 3L1 0.419753 0.773333
371 3D1 0.419753 0.773333
372 FA9 0.41958 0.864198
373 5GP 0.419355 0.906667
374 G 0.419355 0.906667
375 KB1 0.419048 0.698795
376 SCD 0.418605 0.823529
377 CAJ 0.418605 0.804598
378 2BA 0.417582 0.915493
379 CMP 0.417582 0.901408
380 SO8 0.416667 0.789474
381 N01 0.416667 0.905405
382 VRT 0.416667 0.769231
383 3HC 0.415385 0.813953
384 A1S 0.415385 0.804598
385 BCO 0.415385 0.804598
386 IVC 0.415385 0.813953
387 MLC 0.415385 0.804598
388 1HE 0.415385 0.786517
389 NMN AMP PO4 0.415254 0.87013
390 2FA 0.414634 0.813333
391 MGO 0.414141 0.860759
392 3NZ 0.413462 0.782051
393 MCA 0.412214 0.795455
394 CAA 0.412214 0.813953
395 YE1 0.412214 0.813953
396 COO 0.412214 0.804598
397 GAV 0.411765 0.884615
398 P2P 0.411111 0.902778
399 JLN 0.411111 0.890411
400 ZZB 0.410256 0.77381
401 CNV FAD 0.410072 0.793103
402 SCA 0.409091 0.804598
403 RP1 0.409091 0.842105
404 103 0.409091 0.837838
405 2CP 0.409091 0.795455
406 SP1 0.409091 0.842105
407 PAX 0.408 0.829268
408 FAD NBT 0.407143 0.75
409 NVA 2AD 0.40625 0.74359
410 COW 0.406015 0.795455
411 BYC 0.406015 0.804598
412 2KQ 0.406015 0.786517
413 COF 0.406015 0.786517
414 3CP 0.406015 0.804598
415 IRC 0.406015 0.813953
416 1GZ 0.406015 0.795455
417 HGG 0.406015 0.804598
418 CA8 0.406015 0.729167
419 G2P 0.405941 0.884615
420 SLU 0.404959 0.770115
421 U A C C 0.404959 0.858974
422 RBZ 0.404494 0.849315
423 1CZ 0.404412 0.795455
424 BCA 0.402985 0.795455
425 FAQ 0.402985 0.804598
426 4CA 0.402985 0.795455
427 MTP 0.402439 0.730769
428 8OD 0.402062 0.945205
429 CO7 0.401515 0.804598
430 DAL FAD PER 0.401408 0.809524
431 G2R 0.4 0.884615
432 HXC 0.4 0.786517
433 ENQ 0.4 0.916667
434 GMV 0.4 0.896104
435 GRA 0.4 0.804598
Ligand no: 2; Ligand: AIR; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 AIR 1 1
2 7RA 0.591549 0.914286
3 AMZ 0.573529 0.955882
4 C2R 0.573529 0.942029
5 AMP 0.571429 0.927536
6 A 0.571429 0.927536
7 NIA 0.557143 0.878378
8 7RP 0.534247 0.884058
9 AAM 0.527027 0.927536
10 RMB 0.527027 0.855072
11 71V 0.513158 0.842105
12 IRN 0.507692 0.907692
13 1RB 0.506849 0.867647
14 FAI 0.506667 0.955882
15 IMO 0.506667 0.859155
16 P2P 0.506667 0.859155
17 RBZ 0.5 0.857143
18 G 0.493671 0.890411
19 5GP 0.493671 0.890411
20 JLN 0.486842 0.927536
21 G7M 0.481013 0.855263
22 RVP 0.478873 0.884058
23 PGS 0.475 0.794872
24 PMO 0.474359 0.830986
25 ADP 0.468354 0.901408
26 IMP 0.468354 0.888889
27 ABM 0.467532 0.875
28 A2D 0.467532 0.875
29 6IA 0.464286 0.797468
30 93A 0.4625 0.790123
31 A12 0.455696 0.864865
32 AP2 0.455696 0.864865
33 BA3 0.455696 0.875
34 AMP MG 0.454545 0.849315
35 6C6 0.452381 0.84
36 ATP 0.451219 0.901408
37 AP5 0.45 0.875
38 B4P 0.45 0.875
39 25A 0.449438 0.901408
40 5FA 0.445783 0.901408
41 APC 0.445783 0.864865
42 PRX 0.445783 0.851351
43 AQP 0.445783 0.901408
44 AN2 0.444444 0.888889
45 XMP 0.443038 0.876712
46 SRA 0.441558 0.876712
47 CA0 0.439024 0.851351
48 M33 0.439024 0.863014
49 ADX 0.439024 0.7875
50 AU1 0.439024 0.876712
51 2SA 0.436782 0.84
52 50T 0.433735 0.888889
53 ACP 0.433735 0.876712
54 TAT 0.430233 0.864865
55 ACQ 0.430233 0.876712
56 AR6 0.428571 0.875
57 APR 0.428571 0.875
58 GUO 0.426966 0.928571
59 7DD 0.426829 0.887324
60 8BR 0.425 0.890411
61 AD9 0.423529 0.876712
62 SAP 0.423529 0.853333
63 AGS 0.423529 0.853333
64 ADV 0.423529 0.84
65 RBY 0.423529 0.84
66 ITT 0.421687 0.847222
67 ADP MG 0.421687 0.837838
68 6K6 0.417582 0.887324
69 BEF ADP 0.416667 0.815789
70 ADP BEF 0.416667 0.815789
71 ANP 0.413793 0.876712
72 MGQ 0.413043 0.844156
73 RGT 0.412371 0.864865
74 7DT 0.411765 0.887324
75 1PR 0.410526 0.878378
76 5AL 0.409091 0.863014
77 N6P 0.408602 0.871429
78 ADP PO3 0.406977 0.873239
79 GRF 0.40678 0.727273
80 MAP 0.406593 0.853333
81 A22 0.406593 0.888889
82 ADP ALF 0.404494 0.805195
83 ALF ADP 0.404494 0.805195
84 ATF 0.404494 0.864865
85 ATP MG 0.402299 0.837838
86 OOB 0.402174 0.863014
87 5SV 0.402174 0.807692
88 SRP 0.4 0.84
89 MGV 0.4 0.802469
90 ANP MG 0.4 0.828947
91 MZP 0.4 0.884058
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K5I; Ligand: ADP; Similar sites found: 256
This union binding pocket(no: 1) in the query (biounit: 3k5i.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MW8 ATP 0.0003132 0.46001 1.24069
2 4UAL 3FV 0.004885 0.4006 1.24069
3 4WNP 3RJ 0.001987 0.44285 1.39373
4 3OFM 4B0 0.001698 0.40332 1.42857
5 1XJD STU 0.003594 0.41455 1.48883
6 4OH4 ANP 0.001343 0.42054 1.5015
7 5LPZ ADP 0.002131 0.4283 1.50602
8 4OCJ NDG 0.0001642 0.49343 1.58311
9 4OCV ANP 0.00004181 0.48758 1.58311
10 1Q8Y ADP 0.005587 0.40288 1.60858
11 2R7K AMZ 0.0005071 0.45989 1.66205
12 2YAB AMP 0.002014 0.41801 1.66205
13 4WNK 453 0.01018 0.40397 1.67224
14 2YVF NAD 0.04056 0.40193 1.71569
15 2YVF FAD 0.03944 0.40193 1.71569
16 2PZI AXX 0.002009 0.44263 1.73697
17 2WU6 DKI 0.001863 0.42686 1.73697
18 4AZW ATP 0.00276 0.41586 1.73697
19 2YAK OSV 0.001105 0.44655 1.75439
20 4U98 ACP 0.0000122 0.53362 1.76211
21 4KBA 1QM 0.01029 0.41744 1.81269
22 5W4W 9WG 0.009358 0.40688 1.81269
23 4N70 2HX 0.004437 0.43755 1.82927
24 3TII ANP 0.000004056 0.4933 1.84211
25 4QTB 38Z 0.004961 0.41639 1.84211
26 3KN5 ANP 0.002483 0.40129 1.84615
27 4Y0X ADP 0.0001047 0.45507 1.86667
28 4H3Q ANP 0.004605 0.41002 1.9337
29 4H3P ANP 0.003362 0.40506 1.9337
30 5BVE 4VG 0.02952 0.40682 1.93906
31 3FC4 EDO 0.01935 0.41295 1.98511
32 2F2U M77 0.01375 0.40696 1.99005
33 4WB6 ATP 0.003262 0.42139 2
34 2QCS ANP 0.003919 0.41792 2
35 1RE8 BD2 0.0113 0.41686 2
36 3FHI ANP 0.004523 0.41521 2
37 2XMY CDK 0.005596 0.44365 2.01342
38 3PLS ANP 0.0006512 0.42878 2.01342
39 4JDI ANP 0.004704 0.40605 2.02312
40 3I0O ADP 0.00003076 0.45984 2.0649
41 2GU8 796 0.00734 0.43225 2.07715
42 5MY8 RXZ 0.001339 0.43654 2.08877
43 3DLS ADP 0.002222 0.40299 2.08955
44 4BFM ANP 0.001199 0.43119 2.09581
45 5UIU 8CG 0.008937 0.40647 2.16718
46 4IZY 1J2 0.00471 0.40603 2.16802
47 2ZV2 609 0.006278 0.42353 2.23325
48 4XH0 ADP 0.01472 0.4158 2.23325
49 5CKW ANP 0.0008527 0.41471 2.23325
50 5VLQ ANP 0.000004748 0.40317 2.23325
51 1AUX AGS 0.0000001842 0.57826 2.2508
52 1I7L ATP 0.000001347 0.56376 2.26537
53 2B9I ADP 0.004826 0.41261 2.26629
54 2B9H ADP 0.00452 0.40351 2.26629
55 5A6N U7E 0.0002455 0.45573 2.4735
56 4UWH JXM 0.0001672 0.48784 2.48139
57 3SXF BK5 0.00648 0.41769 2.48139
58 4EUU BX7 0.003945 0.41779 2.50784
59 4IJP 1EH 0.005043 0.40477 2.51397
60 2PUL ACP 0.0005111 0.43313 2.51889
61 4OUC 5ID 0.0008601 0.41843 2.52101
62 5LVP ATP 0.0005808 0.424 2.57235
63 2WQN ADP 0.002515 0.438 2.58065
64 2Q7D ANP 0.00005468 0.45601 2.60116
65 4OUJ LBT 0.006154 0.4336 2.60586
66 2IO8 ADP 0.000005966 0.53596 2.72953
67 5TO8 7FM 0.003431 0.43475 2.72953
68 1OUK 084 0.03667 0.41864 2.73224
69 2IF8 ADP 0.0007506 0.4013 2.75482
70 3AKK ADP 0.0002401 0.45594 2.76923
71 3X01 AMP 0.004546 0.44041 2.79898
72 5LXM ADP 0.001886 0.43484 2.82686
73 3E8N ATP 0.01304 0.41308 2.93255
74 1IOW PHY 0.0000005132 0.60144 2.94118
75 1IOW ADP 0.0000005132 0.47565 2.94118
76 5EW9 5VC 0.0135 0.44078 2.95203
77 3PE2 E1B 0.0006693 0.47376 2.96736
78 4BTK DTQ 0.0008376 0.43049 2.96736
79 2PYW ADP 0.0001009 0.47665 2.97767
80 5DXT 5H5 0.001527 0.42252 2.97767
81 3E5A VX6 0.0003931 0.4281 2.98507
82 5AWM ANP 0.01403 0.40652 3.04569
83 4YLL 4E3 0.005673 0.40614 3.04709
84 5A5W GUO 0.01937 0.40237 3.16206
85 3VPD ANP 0.0000004094 0.58064 3.20285
86 2HGS ADP 0.00005047 0.49393 3.22581
87 2R5T ANP 0.0006822 0.44358 3.22581
88 4OTH DRN 0.0006469 0.43694 3.22581
89 4O4F ATP 0.001159 0.41006 3.22581
90 4O4F IHP 0.001267 0.40382 3.22581
91 4L3L 5FI 0.00122 0.44466 3.28947
92 4I94 ANP 0.003136 0.40184 3.33333
93 5FI4 5XV 0.002125 0.42618 3.40557
94 4ANW O92 0.0007136 0.45788 3.47395
95 5IQD GNP 0.001339 0.45094 3.47395
96 5IQD RIO 0.001424 0.45094 3.47395
97 5LXC 7AA 0.0009318 0.41994 3.47395
98 5BWD FUM 0.01302 0.4187 3.47395
99 4WOV 3SM 0.01406 0.40256 3.47395
100 5HVJ ANP 0.007973 0.42862 3.49206
101 4X7Q 3YR 0.005808 0.41666 3.52564
102 5M06 ADP 0.003012 0.42986 3.62319
103 4AXD ANP 0.00263 0.43887 3.72208
104 3UDZ ADP 0.003133 0.41046 3.72208
105 3HAV ATP 0.007324 0.40608 3.72208
106 3V8S 0HD 0.003699 0.40069 3.72208
107 4DFU QUE 0.0002032 0.50917 3.72671
108 3IDB ANP 0.007153 0.40182 3.72671
109 5C4L 4XR 0.0007036 0.4567 3.73832
110 5C4L SIS 0.003773 0.42439 3.73832
111 2Z7R STU 0.001792 0.41917 3.73832
112 1PK8 ATP 0.0000003957 0.58918 3.79147
113 3GC0 AMP 0.001172 0.41121 3.95137
114 3TXO 07U 0.002615 0.40283 3.96601
115 5C03 AGS 0.001022 0.4424 3.97022
116 2XVD AS6 0.006806 0.41034 3.97351
117 2A19 ANP 0.006083 0.42419 4
118 4XV1 904 0.01211 0.40432 4.10959
119 4LRJ ANP 0.002609 0.40522 4.14201
120 3ORK AGS 0.00376 0.41713 4.18006
121 1M0W ANP 0.00006938 0.46404 4.21836
122 3MVH WFE 0.002154 0.43377 4.21836
123 4YMJ 4EJ 0.004465 0.44153 4.27632
124 5W2I I3P 0.003998 0.41435 4.28016
125 5W2I ADP 0.003998 0.41435 4.28016
126 4CQE CQE 0.01415 0.40566 4.31655
127 4UX9 ANP 0.003024 0.41418 4.3956
128 5FQK 6NT 0.02025 0.4073 4.46097
129 2V7O DRN 0.0007153 0.40871 4.46429
130 3TKI S25 0.002899 0.44968 4.4665
131 4FG8 ATP 0.0008991 0.43647 4.4665
132 4PU5 ANP 0.002977 0.41814 4.4665
133 4JR7 GNP 0.003208 0.40708 4.54545
134 3W0O ADP 0.001908 0.4361 4.58453
135 4M69 ANP 0.002257 0.41956 4.59364
136 4A4X JUP 0.0006016 0.45332 4.6595
137 2AQX ATP 0.005825 0.40392 4.84429
138 5KO1 6UY 0.007167 0.40862 4.947
139 3NZ1 3NY 0.02382 0.40079 4.98084
140 5LI1 ANP 0.00573 0.40422 5.08475
141 4NST ADP 0.00218 0.41199 5.22388
142 3VPB ADP 0.00000003891 0.63274 5.31915
143 3VPC ADP 0.000005092 0.53407 5.31915
144 1GSA ADP 0.0000006993 0.57344 5.37975
145 5LI9 ACP 0.001341 0.43306 5.42857
146 4ZGP ADP 0.0002281 0.43789 5.46075
147 4R78 AMP 0.003605 0.44014 5.50162
148 5DKK FMN 0.007536 0.40063 5.51724
149 5TDF ADP 0.0002651 0.4589 5.55556
150 4F9C 0SX 0.003107 0.4029 5.55556
151 3VHE 42Q 0.01034 0.40367 5.57103
152 4CC6 L5Y 0.01075 0.4165 5.66038
153 3LXN MI1 0.004347 0.4075 5.66038
154 5IH9 6BF 0.003189 0.43273 5.67164
155 3WVR AMP 0.0003398 0.43577 5.7072
156 4GJ3 0XP 0.00911 0.4074 5.96026
157 5NBW 8SK 0.00584 0.42068 6.07477
158 5I35 ANP 0.0002074 0.47811 6.10687
159 4KS7 X4Z 0.0002623 0.4633 6.16438
160 4Y8D 49J 0.02414 0.40303 6.17647
161 3KMW ATP 0.001174 0.41934 6.20155
162 4FL3 ANP 0.001565 0.42105 6.20347
163 3SLS ANP 0.00511 0.40635 6.25
164 5IGI GMP 0.009223 0.41305 6.31229
165 5IGI ZIT 0.009741 0.41305 6.31229
166 4ME6 ADP 0.00000002754 0.52685 6.45161
167 3DNT ATP 0.001348 0.43469 6.45161
168 3ALN ANP 0.001935 0.41031 6.45161
169 3TPV ADE 0.007443 0.40086 6.45161
170 3C0G 3AM 0.0008796 0.45959 6.55271
171 2JLD AG1 0.003609 0.42786 6.69975
172 3KAL ADP 0.0002668 0.40451 6.69975
173 4K33 ACP 0.003317 0.40922 6.76923
174 4IX4 ADP 0.0004657 0.44856 6.85714
175 3TDV GDP 0.003645 0.40454 6.86275
176 4L2I NAD 0.0238 0.40259 6.94789
177 4NFN 2KC 0.003219 0.40194 6.94789
178 5IDB MAN 0.02019 0.40706 7.04225
179 5IDB BMA 0.02019 0.40706 7.04225
180 3GQI ACP 0.00161 0.41755 7.05521
181 5HQ0 LZ9 0.001645 0.42537 7.14286
182 4NM5 ADP 0.001365 0.41805 7.1618
183 4R33 SAH 0.01238 0.40504 7.19603
184 4R33 TRP 0.01238 0.40504 7.19603
185 5U6C 7YS 0.00436 0.40253 7.19603
186 1ZY5 ANP 0.001283 0.41612 7.26073
187 3ZRM ZRM 0.002116 0.41329 7.27763
188 5UR1 YY9 0.01106 0.41455 7.3955
189 1Z2P ACP 0.00002856 0.41663 7.40741
190 1Z2P I3S 0.00002856 0.41663 7.40741
191 2R85 AMP 0.005059 0.41874 7.48503
192 1EHI ADP 0.0000001363 0.5895 7.69231
193 5DZT AMP 0.00004056 0.424 7.69231
194 3F7Z 34O 0.002592 0.40871 7.71429
195 5VC5 96M 0.003242 0.42303 7.95848
196 4GYI ADP 0.00007474 0.51021 8.06045
197 5N87 N66 0.009573 0.41121 8.18859
198 4XBT 3ZQ 0.01153 0.40666 8.3871
199 3IGO ANP 0.001613 0.42114 8.43672
200 4XYM A12 0.00006787 0.47933 8.69565
201 2CSN CKI 0.002898 0.42363 8.75421
202 2BKK ADP 0.0009857 0.41277 8.87574
203 1ZP9 ATP 0.002741 0.40176 8.91473
204 5EFQ ADP 0.002097 0.41363 8.93372
205 3SRV S19 0.001337 0.41819 9.02527
206 4F4P 0SB 0.01925 0.41445 9.15751
207 5X8I SQZ 0.001371 0.43676 9.24856
208 1BYG STU 0.002759 0.40233 9.35252
209 1U59 STU 0.002368 0.41138 9.40767
210 1W2D ADP 0.001259 0.40669 9.81132
211 1W2D 4IP 0.009544 0.40388 9.81132
212 4WW7 AMP 0.0005063 0.44909 10.1604
213 4CLI 5P8 0.002053 0.44921 10.3976
214 3VOT ADP 0.000001267 0.51587 10.4218
215 4E1Z 0MX 0.002893 0.40399 10.6529
216 3WO0 ALA 0.00000146 0.58629 10.67
217 3WO0 ADP 0.001492 0.4805 10.67
218 3RE4 TO1 0.0004852 0.4162 10.8527
219 5HCY 60D 0.005683 0.42883 11.4804
220 3G5D 1N1 0.01128 0.4234 11.8881
221 2QF7 AGS 0.002687 0.4266 12.1588
222 4BCN T9N 0.001004 0.45687 13.1514
223 4BCM T7Z 0.0007374 0.42546 13.1514
224 4CFU 2WC 0.001958 0.40424 13.1514
225 1IA9 ANP 0.001745 0.42811 13.5714
226 5L8L ADP 0.002615 0.44199 13.6752
227 2PVF ACP 0.001111 0.42139 14.0719
228 5NCY 8TK 0.0005232 0.40446 14.1439
229 5VZ0 ADP 0.00001045 0.50403 14.6402
230 3KRR DQX 0.01204 0.42694 14.9153
231 2YW2 ATP 0.000001803 0.55055 15.1365
232 1TQP ATP 0.0003772 0.45849 15.6028
233 2OFV 242 0.0116 0.40745 15.8845
234 4C2V YJA 0.002701 0.42943 15.9091
235 3RI1 3RH 0.000978 0.44415 15.9744
236 1T36 ADP 0.00000007889 0.62455 17.1216
237 5G1X ADP 0.003018 0.42562 17.4603
238 4ZS4 ATP 0.005578 0.40629 17.5896
239 2YRX AMP 0.000005308 0.45701 18.1141
240 5LXT ACP 0.000009569 0.50276 18.8811
241 4LO2 GAL BGC 0.01729 0.4076 18.9189
242 1E4E ADP 0.0000002312 0.58007 18.9504
243 4C2W ANP 0.001057 0.41085 19.2308
244 3PVW QRX 0.0039 0.41801 20.2703
245 2QK4 ATP 0.00004615 0.44747 20.5955
246 2V58 LZJ 0.00005156 0.52408 21.0918
247 2VQD AP2 0.000004149 0.53525 21.8362
248 2VPQ ANP 0.00000005558 0.62049 23.0769
249 1FFU CDP 0.01373 0.40829 23.9264
250 5K2M ADP 0.000000172 0.60221 30.1887
251 5C1P DAL DAL 0.00003821 0.50335 30.3922
252 5C1P ADP 0.000007885 0.49196 30.3922
253 4Q5H ANP 0.0007565 0.44816 34.2105
254 1KJ8 GAR 0.0000000001649 0.76499 38.2134
255 1KJ8 ATP 0.0000000001467 0.76499 38.2134
256 3ORQ ADP 0.0000000008952 0.69025 49.3369
Pocket No.: 2; Query (leader) PDB : 3K5I; Ligand: AIR; Similar sites found: 83
This union binding pocket(no: 2) in the query (biounit: 3k5i.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WNP 3RJ 0.007424 0.4307 1.39373
2 1XJD STU 0.01171 0.40687 1.48883
3 5LPZ ADP 0.006975 0.42056 1.50602
4 4OCJ NDG 0.0007187 0.43075 1.58311
5 4OCV ANP 0.0002347 0.40208 1.58311
6 2R7K AMZ 0.001775 0.40045 1.66205
7 2PZI AXX 0.01481 0.4158 1.73697
8 4U98 ACP 0.0001649 0.50113 1.76211
9 4KBA 1QM 0.01753 0.42002 1.81269
10 4XH0 ADP 0.02791 0.41483 2.23325
11 2ZV2 609 0.02053 0.41246 2.23325
12 1AUX AGS 0.0000008873 0.47313 2.2508
13 1I7L ATP 0.00001202 0.46294 2.26537
14 2B9I ADP 0.01633 0.40336 2.26629
15 4UWH JXM 0.0005157 0.48273 2.48139
16 2WQN ADP 0.01201 0.42033 2.58065
17 2Q7D ANP 0.0002646 0.45693 2.60116
18 2IO8 ADP 0.00007372 0.43711 2.72953
19 3X01 AMP 0.008695 0.44041 2.79898
20 5LXM ADP 0.007542 0.42258 2.82686
21 1IOW PHY 0.000009354 0.49767 2.94118
22 1IOW ADP 0.000009354 0.4826 2.94118
23 3VPD ANP 0.000001709 0.47886 3.20285
24 4OTH DRN 0.003058 0.42632 3.22581
25 2HGS ADP 0.0001891 0.42047 3.22581
26 4O4F ATP 0.006325 0.40377 3.22581
27 4WOV 3SM 0.01251 0.42344 3.47395
28 5BWD FUM 0.0255 0.41712 3.47395
29 5HVJ ANP 0.02253 0.41556 3.49206
30 5M06 ADP 0.01031 0.41977 3.62319
31 4DFU QUE 0.001226 0.486 3.72671
32 2Z7R STU 0.009503 0.4048 3.73832
33 1PK8 ATP 0.000002219 0.49029 3.79147
34 5C03 AGS 0.002358 0.4424 3.97022
35 2A19 ANP 0.01077 0.42675 4
36 4YMJ 4EJ 0.02004 0.42134 4.27632
37 5KO1 6UY 0.01868 0.40384 4.947
38 3VPB ADP 0.000001122 0.50038 5.31915
39 3VPC ADP 0.00005025 0.43417 5.31915
40 1GSA ADP 0.00001159 0.45956 5.37975
41 5LI9 ACP 0.01428 0.40293 5.42857
42 4R78 AMP 0.011 0.43058 5.50162
43 4CC6 L5Y 0.02047 0.4165 5.66038
44 5NBW 8SK 0.01333 0.41807 6.07477
45 5I35 ANP 0.0009465 0.46525 6.10687
46 4FL3 ANP 0.007376 0.40962 6.20347
47 4ME6 ADP 0.0000009845 0.40842 6.45161
48 3C0G 3AM 0.006838 0.43248 6.55271
49 3KAL ADP 0.0005481 0.42446 6.69975
50 5IDB BMA 0.01967 0.41792 7.04225
51 5IDB MAN 0.01967 0.41792 7.04225
52 5HQ0 LZ9 0.006255 0.41593 7.14286
53 4NM5 ADP 0.005247 0.41298 7.1618
54 1Z2P I3S 0.0001186 0.43174 7.40741
55 1Z2P ACP 0.0001186 0.43174 7.40741
56 1EHI ADP 0.000001696 0.4626 7.69231
57 4GYI ADP 0.001082 0.47211 8.06045
58 3IGO ANP 0.005897 0.41387 8.43672
59 5X8I SQZ 0.004542 0.42921 9.24856
60 5FQ0 FLC 0.04443 0.40651 9.64912
61 3VOT ADP 0.000007293 0.42177 10.4218
62 3WO0 ALA 0.000002278 0.52578 10.67
63 4BCN T9N 0.00367 0.44587 13.1514
64 1IA9 ANP 0.005349 0.42235 13.5714
65 5L8L ADP 0.01669 0.41705 13.6752
66 5VZ0 ADP 0.0001018 0.41141 14.6402
67 2YW2 ATP 0.00003392 0.51668 15.1365
68 1T36 ADP 0.000003697 0.49063 17.1216
69 5G1X ADP 0.01023 0.41628 17.4603
70 4ZS4 ATP 0.01528 0.40159 17.5896
71 5LXT ACP 0.0001322 0.48137 18.8811
72 1E4E ADP 0.0000007615 0.47405 18.9504
73 2VOH CIT 0.0001536 0.56155 19.2308
74 2V58 LZJ 0.0005066 0.44354 21.0918
75 2VQD AP2 0.0000408 0.43702 21.8362
76 2VPQ ANP 0.0000006168 0.502 23.0769
77 5K2M ADP 0.00000108 0.49927 30.1887
78 5C1P DAL DAL 0.0005051 0.40997 30.3922
79 5C1P ADP 0.0001534 0.40868 30.3922
80 4Q5H ANP 0.001937 0.44637 34.2105
81 1KJ8 GAR 0.00000000006137 0.69955 38.2134
82 1KJ8 ATP 0.00000000005313 0.69955 38.2134
83 3ORQ ADP 0.00000001624 0.53757 49.3369
Pocket No.: 3; Query (leader) PDB : 3K5I; Ligand: AIR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3k5i.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K5I; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3k5i.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K5I; Ligand: AIR; Similar sites found: 14
This union binding pocket(no: 5) in the query (biounit: 3k5i.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NZN 2OU 0.0003208 0.4005 2.12121
2 4NZN ANP 0.0003208 0.4005 2.12121
3 1Z03 OCH 0.03689 0.40695 2.23325
4 4OUJ LBT 0.04653 0.40945 2.60586
5 3LQV ADE 0.02967 0.42036 2.6087
6 5AWM ANP 0.02938 0.40448 3.04569
7 4RDL FUC GAL NDG FUC 0.04002 0.40625 4.22078
8 4UX9 ANP 0.01276 0.40211 4.3956
9 3TPV ADE 0.01601 0.40066 6.45161
10 4PPF FLC 0.0439 0.40887 6.57143
11 4YEE 4CQ 0.03372 0.40906 6.66667
12 4XYM A12 0.0002809 0.40049 8.69565
13 3WO0 ADP 0.001943 0.44433 10.67
14 1KJ1 MAN 0.02572 0.41894 11.9266
Pocket No.: 6; Query (leader) PDB : 3K5I; Ligand: ADP; Similar sites found: 9
This union binding pocket(no: 6) in the query (biounit: 3k5i.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Z03 OCH 0.02027 0.40695 2.23325
2 3GD4 FAD 0.01444 0.40629 2.48139
3 3LQV ADE 0.0176 0.42036 2.6087
4 5JFS 6K0 0.01323 0.40903 4.22078
5 4RDL FUC GAL NDG FUC 0.02245 0.40625 4.22078
6 4PPF FLC 0.02603 0.40887 6.57143
7 1NVM NAD 0.01264 0.40463 7.53623
8 4CTA ATP 0.005794 0.40899 8.88325
9 1KJ1 MAN 0.01517 0.41894 11.9266
Pocket No.: 7; Query (leader) PDB : 3K5I; Ligand: ADP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3k5i.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3K5I; Ligand: AIR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3k5i.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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