Receptor
PDB id Resolution Class Description Source Keywords
4NST 2.2 Å EC: 2.7.11.23 CRYSTAL STRUCTURE OF HUMAN CDK12/CYCLIN K IN COMPLEX WITH AD FLUORIDE HOMO SAPIENS TRANSCRIPTION RNA POLYMERASE II PHOSPHORYLATION TRANSFERATRANSCRIPTION COMPLEX
Ref.: THE STRUCTURE AND SUBSTRATE SPECIFICITY OF HUMAN CDK12/CYCLIN K. NAT COMMUN V. 5 3505 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO D:303;
B:301;
C:1105;
A:1106;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:1103;
D:301;
A:1105;
C:1104;
C:1103;
A:1104;
D:302;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
AF3 C:1102;
A:1102;
Valid;
Valid;
none;
none;
submit data
83.977 Al F3 F[Al]...
ADP A:1101;
C:1101;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NST 2.2 Å EC: 2.7.11.23 CRYSTAL STRUCTURE OF HUMAN CDK12/CYCLIN K IN COMPLEX WITH AD FLUORIDE HOMO SAPIENS TRANSCRIPTION RNA POLYMERASE II PHOSPHORYLATION TRANSFERATRANSCRIPTION COMPLEX
Ref.: THE STRUCTURE AND SUBSTRATE SPECIFICITY OF HUMAN CDK12/CYCLIN K. NAT COMMUN V. 5 3505 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NST - AF3 Al F3 F[Al](F)F
70% 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 4NST - AF3 Al F3 F[Al](F)F
2 5EFQ - ADP C10 H15 N5 O10 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 4NST - AF3 Al F3 F[Al](F)F
2 5EFQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AF3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AF3 1 1
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NST; Ligand: ADP; Similar sites found: 354
This union binding pocket(no: 1) in the query (biounit: 4nst.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5I35 ANP 0.000000169 0.61112 1.86567
2 2ZL7 FUC GAL NGA 0.0108 0.42194 2.0339
3 2H92 C5P 0.005207 0.41915 2.28311
4 3VPD ANP 0.0002475 0.44294 2.61194
5 5C4L 4XR 0.00007525 0.51003 2.98507
6 5C4L SIS 0.0008699 0.46103 2.98507
7 4DHL 0K7 0.006523 0.43199 2.98507
8 4DFU QUE 0.00966 0.41975 2.98507
9 5BSR COA 0.04339 0.40267 2.98507
10 5T96 79J 0.02898 0.4016 2.98507
11 4OCJ NDG 0.00002821 0.40014 2.98507
12 1CKN GTP 0.01311 0.40851 3.0303
13 2PYW ADP 0.00001651 0.49757 3.1339
14 1TZD ADP 0.009781 0.41293 3.27273
15 4GYI ADP 0.0001053 0.49835 3.35821
16 2VQD AP2 0.0005173 0.43703 3.4188
17 4UWH JXM 0.004555 0.41762 3.4188
18 3VSV XYS 0.02335 0.40276 3.4188
19 2IF8 ADP 0.0007914 0.4747 3.7037
20 1EHI ADP 0.002404 0.41586 3.9886
21 1IA9 ANP 0.00002893 0.49634 4.10448
22 2CFM AMP 0.004683 0.42579 4.10448
23 4MV1 ADP 0.01382 0.40675 4.2735
24 1KC7 PPR 0.01594 0.40585 4.2735
25 3AKK ADP 0.002348 0.41705 4.30769
26 4LH7 1X8 0.0008097 0.47946 4.33437
27 3HAV ATP 0.0001442 0.5163 4.34783
28 4ME6 ADP 0.01653 0.40954 4.40415
29 2IO8 ADP 0.0003707 0.4242 4.47761
30 5C1P DAL DAL 0.01037 0.40443 4.47761
31 5C1P ADP 0.003036 0.40399 4.47761
32 5MW8 ATP 0.00004574 0.50652 4.5584
33 3ORQ ADP 0.002155 0.41187 4.5584
34 4U98 ACP 0.001918 0.43037 4.85075
35 3TY5 ATP 0.003799 0.43015 5.12821
36 4PZ6 GMP 0.0001307 0.51778 5.22388
37 3UDZ ADP 0.00003926 0.49106 5.22388
38 3VOT ADP 0.0003843 0.47784 5.22388
39 2Q7D ANP 0.001889 0.4395 5.22388
40 3K5I ADP 0.00218 0.41199 5.22388
41 3W5N RAM 0.02566 0.40039 5.22388
42 1FWM CB3 0.007408 0.40796 5.30303
43 4ZGP ADP 0.003734 0.40865 5.46075
44 4OCV ANP 0.00002401 0.4997 5.59701
45 3ETH ATP 0.001297 0.41525 5.59701
46 2BKK ADP 0.00005114 0.51301 5.68182
47 3X01 AMP 0.001785 0.45811 5.69801
48 1PK8 ATP 0.00009299 0.44069 5.69801
49 2R0D 4IP 0.01871 0.40086 5.69801
50 2YRX AMP 0.01441 0.41323 5.76497
51 3RE4 TO1 0.00001758 0.54201 5.81395
52 1E4E ADP 0.003602 0.40839 5.8309
53 3LJU IP9 0.01982 0.40723 5.97015
54 2OVD DAO 0.01002 0.42193 6.04396
55 2VPQ ANP 0.0004632 0.42729 6.26781
56 1VBH PEP 0.01416 0.41202 6.26781
57 4CC6 L5Y 0.002414 0.44474 6.28931
58 1AUX AGS 0.0002444 0.4652 6.43087
59 3TII ANP 0.004012 0.42902 6.55271
60 1KOL NAD 0.02607 0.4247 6.55271
61 1ZTH ADP 0.000002292 0.58438 6.58915
62 1ZP9 ATP 0.000002764 0.56441 6.58915
63 4ZBY URA 0.01356 0.41353 6.70103
64 2GQR ADP 0.005385 0.41036 6.75105
65 3I0O ADP 0.00006109 0.5161 7.07965
66 1GSA ADP 0.00004206 0.46689 7.08955
67 5FJN BE2 0.0301 0.40415 7.08955
68 5FJN FAD 0.0268 0.40415 7.08955
69 4OAV ACP 0.00000002553 0.6477 7.12251
70 4CIB 7UZ 0.02327 0.40043 7.12251
71 4O1P ANP 0.000000003158 0.67823 7.40741
72 4AZT LY2 0.001017 0.45759 7.40741
73 4AZW ATP 0.0007415 0.43134 7.40741
74 1RDS GPC 0.009547 0.40291 7.61905
75 4ZS4 ATP 0.00003386 0.49382 7.81759
76 3SAO DBH 0.01666 0.41124 8.125
77 4XMF HSM 0.02248 0.40238 8.15217
78 5C2N NAG 0.01487 0.41267 8.33333
79 2RIF AMP 0.01033 0.40134 8.51064
80 5TDF ADP 0.0005325 0.45489 8.54701
81 5W2I I3P 0.002385 0.43161 8.56031
82 5W2I ADP 0.002385 0.43161 8.56031
83 4ARE FLC 0.00131 0.45989 8.58209
84 3PDT ADP 0.0003665 0.46759 8.72727
85 1CBK ROI 0.01951 0.40668 8.75
86 4OUC 5ID 0.0000003949 0.60295 8.96359
87 4RDN 6MD 0.01794 0.40769 8.98204
88 1I7L ATP 0.00008279 0.44801 9.06149
89 3VPC ADP 0.00007969 0.46217 9.21986
90 3VPB ADP 0.00003805 0.45466 9.21986
91 2YW2 ATP 0.002411 0.41037 9.32836
92 2QK4 ATP 0.001614 0.45334 9.70149
93 5IQD RIO 0.0001094 0.51147 10.1639
94 5IQD GNP 0.0001023 0.51147 10.1639
95 5M06 ADP 0.000002649 0.53395 10.8696
96 4XYM A12 0.0002314 0.46861 10.8696
97 5VZ0 ADP 0.0007154 0.44037 11.194
98 1UI0 URA 0.008978 0.42173 11.2195
99 5K2M ADP 0.0001579 0.48453 11.3208
100 1W2D ADP 0.001621 0.44789 11.3208
101 3TDV GDP 0.00004877 0.4957 11.7647
102 3AVR OGA 0.01292 0.41477 11.9403
103 3Q60 ATP 0.00001945 0.51926 11.9658
104 4G17 0VN 0.0000303 0.51697 12.1212
105 4R78 AMP 0.0001078 0.51111 12.3134
106 3WVR AMP 0.0003642 0.46771 12.3134
107 4GLW 0XT 0.001625 0.45319 12.3134
108 1TQP ATP 0.00005659 0.45335 12.6866
109 4LRJ ANP 0.00003096 0.51026 13.0178
110 4Q5H ANP 0.00001051 0.52474 13.1579
111 2ARC ARA 0.01848 0.40112 13.4146
112 4IX4 ADP 0.00001479 0.52357 14
113 3PP0 03Q 0.00000036 0.51231 14.497
114 3LQV ADE 0.00945 0.4251 15.3846
115 3VHE 42Q 0.0000009439 0.47436 15.6695
116 2PUL ACP 0.0000168 0.52209 15.6716
117 5C03 AGS 0.0000004894 0.58279 16.3743
118 5DMZ ADP 0.000001169 0.56631 16.8091
119 2CSN CKI 0.00000001871 0.55634 17.1717
120 4WOV 3SM 0.000007692 0.55144 17.3502
121 4CLI 5P8 0.000000424 0.63328 18.2836
122 4CYI ATP 0.00001103 0.5292 18.8034
123 5KO1 6UY 0.0000004528 0.59204 19.4346
124 5GZ9 ANP 0.00000002373 0.65312 19.6721
125 4WW7 AMP 0.00001682 0.52356 20.3209
126 4FL3 ANP 0.000000202 0.56441 20.5128
127 5VC5 96M 0.00000006885 0.6431 22.8374
128 5CKW ANP 0.00001462 0.48879 23.0769
129 4BTK DTQ 0.000001854 0.55758 23.3618
130 4XH0 ADP 0.00000262 0.60488 23.6467
131 3KMW ATP 0.000006683 0.53994 24.031
132 5W4W 9WG 0.00000499 0.56436 25.3776
133 4KBA 1QM 0.00003217 0.4412 25.3776
134 3FHR P4O 0.00000306 0.5368 26.1905
135 4Y85 499 0.00002965 0.49917 26.2048
136 4IDT T28 0.0000004565 0.59189 26.2108
137 4Y0X ADP 0.00001683 0.50317 26.2108
138 2PZI AXX 0.0001562 0.49035 26.2108
139 5HCY 60D 0.000000365 0.63639 26.284
140 4NFN 2KC 0.000006376 0.54085 26.5372
141 4Y93 746 0.000001372 0.50063 26.7806
142 1VJY 460 0.00000002344 0.67396 27.0627
143 5T8O 76Z 0.000001691 0.5364 27.5072
144 2R5T ANP 0.00000008423 0.57814 27.6353
145 5VCV 1N1 0.0000000362 0.56518 27.6527
146 2F2U M77 0.00000002221 0.68083 27.9202
147 5USZ SKE 0.0000001491 0.52469 28.0277
148 3C1X CKK 0.00003194 0.47641 28.2051
149 4P5Z Q7M 0.0000001881 0.64175 28.7749
150 3V8S 0HD 0.00000003521 0.64148 28.7749
151 4ASE AV9 0.000007517 0.45687 28.7749
152 3DLS ADP 0.000000178 0.58219 29.2537
153 1U5R ATP 0.00000000003116 0.77755 29.5977
154 3VRY B43 0.000007763 0.47377 29.6296
155 1OPK P16 0.00001835 0.42933 29.6296
156 5LI1 ANP 0.00000001241 0.66256 29.9145
157 3LXK MI1 0.0000005123 0.50369 29.9694
158 5LI9 ACP 0.0000004584 0.57122 30
159 3H9R TAK 0.000006584 0.57077 30
160 3M2W L8I 0.00000005738 0.65083 30.1003
161 3KRL KRL 0.000005122 0.50799 30.1493
162 2YAB AMP 0.0000004781 0.57145 30.1994
163 4UAL 3FV 0.00000001337 0.65092 30.4843
164 5EOB 5QQ 0.000002527 0.60781 30.721
165 4EUU BX7 0.0000002572 0.52008 30.721
166 2RIO ADP 0.00000003193 0.64337 30.7692
167 3NW7 LGV 0.00002357 0.55231 30.9446
168 3UIM ANP 0.000000001149 0.69737 30.9816
169 3HMO STU 0.0000000597 0.63126 30.9942
170 4WNK 453 0.000003416 0.57001 31.0541
171 4L9I 8PR 0.00006223 0.4842 31.0541
172 4WB7 ATP 0.0000005586 0.45621 31.0541
173 4BKJ STI 0.0001017 0.49509 31.1111
174 4EWH T77 0.000000347 0.50809 31.2727
175 4M69 ANP 0.00000006267 0.62828 31.3099
176 4DC2 ADE 0.0000003609 0.65282 31.339
177 3GNI ATP 0.00000001408 0.61876 31.339
178 2QCS ANP 0.00000003512 0.55162 31.4286
179 4BHN BH9 0.0000004628 0.56024 31.4371
180 2OO8 RAJ 0.0009113 0.41858 31.5457
181 3TKI S25 0.0000001068 0.67375 31.5789
182 4E93 GUI 0.00000004121 0.5027 31.6239
183 4N70 2HX 0.0000008256 0.62513 31.7073
184 1RE8 BD2 0.00000005089 0.68057 31.7143
185 3IDB ANP 0.0000000365 0.57991 31.7143
186 3FHI ANP 0.00000004177 0.54928 31.7143
187 2PVF ACP 0.00000001541 0.65747 31.7365
188 5JGA 6KC 0.00000156 0.45939 31.746
189 4OH4 ANP 0.000000000957 0.70083 31.8318
190 2QLU ADE 0.00002217 0.54044 31.8471
191 1XJD STU 0.00000001524 0.63362 31.8841
192 3TXO 07U 0.00000004759 0.64487 31.9088
193 5UKL SIX 0.00001459 0.53723 31.9088
194 3PVW QRX 0.000004316 0.48278 31.9088
195 5LPZ ADP 0.000000002356 0.68378 31.9277
196 4AG8 AXI 0.000002899 0.43311 31.962
197 4WB6 ATP 0.00000006466 0.64183 32
198 3BU5 ATP 0.000000008988 0.65844 32.0261
199 5U6C 7YS 0.00000009374 0.62359 32.0635
200 3SXS PP2 0.000003392 0.52354 32.0896
201 5UIU 8CG 0.00000009604 0.64122 32.1981
202 3EKK GS2 0.0000001501 0.46574 32.2476
203 3LXN MI1 0.000000007465 0.63258 32.3899
204 4YZN 4K5 0.00000001102 0.66798 32.4042
205 4FF8 14S 0.0004933 0.42757 32.5077
206 4K33 ACP 0.00000006324 0.60807 32.6154
207 2GU8 796 0.00000005906 0.68904 32.6409
208 1JPA ANP 0.000000005809 0.76698 32.6923
209 2H8H H8H 0.0000001869 0.60101 32.7635
210 1Y57 MPZ 0.0000002465 0.54708 32.7635
211 3CY2 MB9 0.0000001174 0.56028 32.8025
212 4X7Q 3YR 0.0000001323 0.60754 33.0128
213 5HX8 66P 0.000000006947 0.56959 33.1126
214 4GJ3 0XP 0.00000003771 0.51565 33.1126
215 4NW6 2NS 0.00000003187 0.50978 33.4365
216 5N87 N66 0.00000006615 0.65929 33.5463
217 5TO8 7FM 0.0000005829 0.6203 33.6879
218 5JKG 6LF 0.00003715 0.53358 33.7621
219 4Y8D 49J 0.0000004013 0.58655 33.8235
220 3RI1 3RH 0.0000005729 0.51214 33.8658
221 4XV1 904 0.0000003612 0.62098 33.9041
222 4G31 0WH 0.00002485 0.41135 34.1137
223 5LXC 7AA 0.000000002149 0.66095 34.188
224 4OTH DRN 0.00000005798 0.5846 34.3109
225 3ORK AGS 0.00000372 0.49247 34.4051
226 4E1Z 0MX 0.0000007973 0.53185 34.7079
227 2Z7R STU 0.000000001103 0.65102 34.891
228 2WQN ADP 0.0000005674 0.60434 35.1613
229 2ZV2 609 0.0000002207 0.63306 35.2349
230 2X2M X2M 0.0000003746 0.55317 35.3503
231 5FBN 5WF 0.000003853 0.57497 35.4244
232 2XVD AS6 0.00000007989 0.5178 35.4305
233 3PLS ANP 0.000000007488 0.67144 35.5705
234 3GQI ACP 0.00000002266 0.64094 35.5828
235 4CQE CQE 0.000002951 0.5151 35.6115
236 1K3A ACP 0.00000001579 0.61427 35.7143
237 5LPB ADP 0.000000001167 0.64028 35.8108
238 1BYG STU 0.000000004973 0.68962 35.9712
239 5MJA 7O3 0.0000008094 0.55237 36.0656
240 2Y6O 1N1 0.000002752 0.51552 36.0825
241 3KRR DQX 0.0000006825 0.64486 36.2712
242 4YZC STU 0.00000004543 0.6689 36.4672
243 4YLL 4E3 0.0000004996 0.59406 36.7521
244 5TA6 79D 0.000004335 0.47219 36.7521
245 2OFV 242 0.0000002285 0.46142 36.8231
246 4L3L 5FI 0.0000002595 0.6214 36.8421
247 3SLS ANP 0.0000001128 0.57298 36.8421
248 5UR1 YY9 0.000002729 0.59315 36.9775
249 5JFS 6K0 0.000000105 0.65725 37.013
250 3FC2 IBI 0.0005189 0.50368 37.3134
251 4D2S DYK 0.000003296 0.51885 37.3239
252 5HVJ ANP 0.0000003215 0.65118 37.7778
253 4C2V YJA 0.00001116 0.45376 37.8947
254 1U59 STU 0.00000007422 0.61848 37.9791
255 4TWP AXI 0.000001332 0.61093 38.3764
256 3HZT J60 0.00001448 0.54605 38.4615
257 2HK5 1BM 0.0000009836 0.54472 38.5185
258 5H2U 1N1 0.00001506 0.51794 38.5768
259 5CEO 50D 0.0000009534 0.57017 38.6667
260 4C2W ANP 0.000000005157 0.71119 38.7097
261 3E8N ATP 0.0000002403 0.42868 38.7097
262 3E8N VRA 0.0000002403 0.42868 38.7097
263 5DA3 58V 0.000000443 0.61857 38.8679
264 5X8I SQZ 0.000000001647 0.69056 39.0173
265 4WNP 3RJ 0.0000000149 0.67819 39.0244
266 5UOX 8GY 0.0000005277 0.54766 39.1144
267 4USF 6UI 0.00002211 0.52284 39.1447
268 4XLI 1N1 0.000001118 0.57455 39.1791
269 4JDI ANP 0.00000005094 0.59938 39.3064
270 3SRV S19 0.000000001816 0.69886 39.3502
271 2A19 ANP 0.0000001002 0.64949 39.4366
272 2HY0 306 0.0000232 0.52904 39.441
273 5EYK 5U5 0.0000104 0.54392 39.4928
274 5IH9 6BF 0.000004692 0.57268 39.7015
275 3G5D 1N1 0.0000004612 0.64523 39.8601
276 4F4P 0SB 0.000004021 0.60237 39.9267
277 3C0G 3AM 0.0000000074 0.69239 40.1709
278 5DBX ANP 0.0000002634 0.56286 40.2439
279 4U0I 0LI 0.00001404 0.42831 40.3175
280 3ALN ANP 0.0000000529 0.59688 40.367
281 4BFM ANP 0.00000002837 0.60956 40.4192
282 4YMJ 4EJ 0.00000004158 0.69856 40.7895
283 4AT3 LTI 0.000002305 0.46456 40.8027
284 4JR7 GNP 0.00000005995 0.62253 40.9091
285 4CSV STI 0.00005462 0.45708 41.0909
286 2WU6 DKI 0.000000002043 0.62583 41.3105
287 3KN5 ANP 0.0000001762 0.62807 41.5385
288 4U44 3D9 0.000001279 0.56461 41.5663
289 3GC8 B45 0.00000004881 0.58169 41.5954
290 3SXF BK5 0.00002679 0.4182 41.5954
291 5LVP ATP 0.00000007348 0.58941 41.8006
292 4A4X JUP 0.000001243 0.58367 41.9355
293 4I94 ANP 0.0000002675 0.60223 42
294 3MVH WFE 0.00000002413 0.66876 42.1053
295 4I6H 1C8 0.000005658 0.53647 42.2078
296 4F9C 0SX 0.00000001959 0.65283 42.4501
297 3PTG 932 0.0000005275 0.62464 42.4501
298 2VZ6 FEF 0.0000006769 0.60076 42.492
299 2F57 23D 0.000008835 0.54139 42.5868
300 5MY8 RXZ 0.0000006561 0.59385 42.735
301 3IGO ANP 0.0000006416 0.54354 42.735
302 1PHK ATP 0.0000000004262 0.69734 42.953
303 4FG8 ATP 0.00000288 0.52942 43.1746
304 1OUK 084 0.00000268 0.64051 43.3048
305 4LOO SB4 0.0000006953 0.57614 43.3048
306 5NKB 8ZT 0.0000002566 0.43468 43.4641
307 5HES 032 0.00000847 0.53678 43.9739
308 5JZJ AN2 0.00000001169 0.64322 44.1077
309 1Q8Y ADE 0.0000001525 0.65113 44.1595
310 1Q8Y ADP 0.000000005613 0.63599 44.1595
311 4IZY 1J2 0.0000001126 0.58246 44.1595
312 1ZY5 ANP 0.000008826 0.53456 44.2244
313 2XK9 XK9 0.0000003182 0.46439 44.4099
314 4IJP 1EH 0.000000009773 0.66389 44.4444
315 4UX9 ANP 0.000000006281 0.63492 44.4444
316 3DAK ANP 0.000000689 0.59193 44.4828
317 1O9U ADZ 0.000002128 0.588 44.5714
318 2V7O DRN 0.00000002296 0.69153 44.6429
319 5AWM ANP 0.000000001461 0.73743 44.7293
320 3ZRM ZRM 0.0000005522 0.58051 44.7293
321 4NM5 ADP 0.0000001007 0.56297 44.7293
322 2JLD AG1 0.0000004082 0.47249 44.7293
323 3E7O 35F 0.000009961 0.42838 44.7293
324 5DEY 59T 0.00001323 0.5715 44.7811
325 3F7Z 34O 0.000000165 0.60336 44.8571
326 5EKO N17 0.0000431 0.50768 45.0142
327 5AX9 4KT 0.00000005546 0.624 45.1299
328 4H3Q ANP 0.0000000001664 0.66184 45.584
329 4H3P ANP 0.0000000002874 0.7236 45.8689
330 2X4Z X4Z 0.000007898 0.43388 45.9459
331 2YAK OSV 0.0000008638 0.48389 45.9649
332 5BVE 4VG 0.000000005994 0.74469 46.4387
333 2WEL K88 0.000002883 0.60321 46.4832
334 4KS7 X4Z 0.00000118 0.52502 46.5753
335 2PVN P63 0.00000003525 0.53047 46.5909
336 2J7T 274 0.000086 0.41632 47.0199
337 3OFM 4B0 0.000000123 0.5778 47.1429
338 4QTB 38Z 0.0000000006055 0.58212 47.2934
339 5BYZ 4WE 0.0000005118 0.60996 47.4138
340 4QMN DB8 0.0000008019 0.45084 47.4194
341 3GGF GVD 0.0000001657 0.62016 47.5083
342 3TTI KBI 0.000000002376 0.57255 47.5783
343 3PE2 E1B 0.000003029 0.59518 47.7745
344 5DH3 5BS 0.000003336 0.52622 47.9365
345 5LXM ADP 0.00000001893 0.65349 48.0565
346 5A6N U7E 0.000001323 0.56697 48.4099
347 1CM8 ANP 0.0000001327 0.61581 48.433
348 2B9J ADP 0.0000000004318 0.72667 48.7179
349 2B9F ADP 0.0000000003961 0.71752 48.7179
350 2B9I ADP 0.000000000796 0.70432 48.7179
351 2B9H ADP 0.000000001038 0.6815 48.7179
352 5L8L ADP 0.0000000649 0.65852 49.1228
353 5G1X ADP 0.00000006112 0.6308 49.1228
354 2VN9 GVD 0.0000001706 0.64874 49.5017
Pocket No.: 2; Query (leader) PDB : 4NST; Ligand: AF3; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 4nst.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C4L 4XR 0.000009174 0.52856 2.98507
2 5C4L SIS 0.00001481 0.49306 2.98507
3 5IGI ZIT 0.00006858 0.49578 3.73134
4 5IGI GMP 0.00006561 0.49578 3.73134
5 1Q8V MAN MAN MAN 0.0009801 0.42843 5.15873
6 5IQD GNP 0.00008258 0.4016 10.1639
7 5IQD RIO 0.00008627 0.4016 10.1639
8 5HCY 60D 0.001039 0.49439 26.284
9 1VJY 460 0.0000004252 0.6246 27.0627
10 4WNK 453 0.001069 0.44277 31.0541
11 4M69 ANP 0.00000005294 0.66078 31.3099
12 4N70 2HX 0.000001572 0.54902 31.7073
13 1RE8 BD2 0.00000004994 0.85675 31.7143
14 4WB6 ATP 0.00000004124 0.76629 32
15 5UIU 8CG 0.0000001579 0.67904 32.1981
16 4YZN 4K5 0.0000001304 0.65931 32.4042
17 2GU8 796 0.000003052 0.60961 32.6409
18 3RI1 3RH 0.0008483 0.45792 33.8658
19 3KRR DQX 0.001068 0.50038 36.2712
20 3FC2 IBI 0.000004721 0.63535 37.3134
21 4TWP AXI 0.0000695 0.50639 38.3764
22 5IH9 6BF 0.002344 0.4083 39.7015
23 4F4P 0SB 0.003424 0.41169 39.9267
24 4JR7 GNP 0.00000002178 0.75785 40.9091
25 1OUK 084 0.000001609 0.55876 43.3048
26 5BVE 4VG 0.0000001311 0.77063 46.4387
27 3PE2 E1B 0.0000007412 0.64935 47.7745
Pocket No.: 3; Query (leader) PDB : 4NST; Ligand: ADP; Similar sites found: 11
This union binding pocket(no: 3) in the query (biounit: 4nst.bio3) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WG3 A2G GAL NAG FUC 0.02 0.40453 1.68539
2 4O4F IHP 0.01215 0.40278 2.41935
3 4O4F ATP 0.01128 0.40278 2.41935
4 1CKM GTP 0.003898 0.4345 3.0303
5 3TTN SPD 0.02295 0.40301 5.29412
6 2XZ9 PYR 0.01044 0.41898 5.55556
7 3PH4 AOS 0.01658 0.40346 7.69231
8 3SZB I1E 0.008619 0.42077 8.20895
9 3V3L V3L 0.01196 0.40622 12.9412
10 4QPL V3L 0.01275 0.4009 24.6753
11 4X6F 3XU 0.02588 0.40129 28.3582
Pocket No.: 4; Query (leader) PDB : 4NST; Ligand: AF3; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 4nst.bio3) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IJP 1EH 0.01038 0.40587 44.4444
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