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Receptor
PDB id Resolution Class Description Source Keywords
3BF1 2.3 Å EC: 2.7.1.33 TYPE III PANTOTHENATE KINASE FROM THERMOTOGA MARITIMA COMPLEXED WITH PANTOTHENATE AND ADP THERMOTOGA MARITIMA ACTIN-LIKE FOLD ATP-BINDING COENZYME A BIOSYNTHESIS CYTOPLASM KINASE METAL-BINDING NUCLEOTIDE-BINDING POTASSIUM TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE BINDING AND THE CATALYTIC MECHANISM OF TYPE III PANTOTHENATE KINASE. BIOCHEMISTRY V. 47 1369 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:247;
B:247;
C:247;
D:247;
E:247;
F:247;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
PAU A:248;
B:248;
C:248;
D:248;
E:248;
F:248;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 2.7 uM
219.235 C9 H17 N O5 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BF1 2.3 Å EC: 2.7.1.33 TYPE III PANTOTHENATE KINASE FROM THERMOTOGA MARITIMA COMPLEXED WITH PANTOTHENATE AND ADP THERMOTOGA MARITIMA ACTIN-LIKE FOLD ATP-BINDING COENZYME A BIOSYNTHESIS CYTOPLASM KINASE METAL-BINDING NUCLEOTIDE-BINDING POTASSIUM TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE BINDING AND THE CATALYTIC MECHANISM OF TYPE III PANTOTHENATE KINASE. BIOCHEMISTRY V. 47 1369 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3BEX Kd = 2.7 uM PAU C9 H17 N O5 CC(C)(CO)[....
2 3BF1 Kd = 2.7 uM PAU C9 H17 N O5 CC(C)(CO)[....
3 3BF3 - PAZ C9 H18 N O8 P CC(C)(COP(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3BEX Kd = 2.7 uM PAU C9 H17 N O5 CC(C)(CO)[....
2 3BF1 Kd = 2.7 uM PAU C9 H17 N O5 CC(C)(CO)[....
3 3BF3 - PAZ C9 H18 N O8 P CC(C)(COP(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3BEX Kd = 2.7 uM PAU C9 H17 N O5 CC(C)(CO)[....
2 3BF1 Kd = 2.7 uM PAU C9 H17 N O5 CC(C)(CO)[....
3 3BF3 - PAZ C9 H18 N O8 P CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; 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: 2; Ligand: PAU; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PAU 1 1
2 PNY 0.604167 0.857143
3 PAZ 0.58 0.811321
4 PCO 0.568627 0.875
5 PN4 0.557692 0.823529
6 ENV 0.517857 0.84
7 ENW 0.5 0.843137
8 8H6 0.467742 0.777778
9 0JR 0.453125 0.777778
10 OPI 0.423729 0.86
11 SH2 0.42029 0.704918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BF1; Ligand: ADP; Similar sites found with APoc: 99
This union binding pocket(no: 1) in the query (biounit: 3bf1.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZX2 RAM None
2 2VAR AMP 1.20482
3 1I7Q BEZ 2.07254
4 5LV1 78T 2.40964
5 3BY9 SIN 2.40964
6 3VGL ANP 2.40964
7 6GVZ CHO 2.81124
8 1JXN MFU 2.89256
9 2QX0 PH2 3.14465
10 2G50 PYR 3.21285
11 3K5I AIR 3.21285
12 4WGF HX2 3.41463
13 2UYT LRH 3.61446
14 2UYT ADP 3.61446
15 4EHU ANP 3.61446
16 2ZGY GDP 3.61446
17 3WXL ADP 3.61446
18 5NDB 8TW 3.61446
19 4A62 ANP 3.61446
20 4GNI ATP 3.61446
21 2ZUX RAM 3.61446
22 1XVB BBU 4.01606
23 4CZG ADP 4.01606
24 4CZG QH3 4.01606
25 4BR5 ANP 4.01606
26 4E3Q PMP 4.01606
27 3WQT ANP 4.01606
28 3FXU TSU 4.41767
29 3M2W L8I 4.41767
30 2QXL ATP 4.41767
31 3SRV S19 4.41767
32 5EXW 7DT 4.81928
33 6FLZ MMA 4.86111
34 2GN3 MMA 5.15873
35 2PHX MAN MAN MAN MAN 5.15873
36 5OBY ANP 5.22088
37 5OBU ANP 5.22088
38 3VPD CIT 5.22088
39 3W6G FLC 5.55556
40 4BGB ADP 5.62249
41 3MN9 ATP 5.62249
42 3MN6 ATP 5.62249
43 3QFU ADP 5.62249
44 2OHV NHL 6.0241
45 1ZPD CIT 6.0241
46 4OKD GLC GLC GLC 6.0241
47 1JPA ANP 6.0241
48 4MRP GSH 6.02606
49 5YRL GLC GLC 6.33803
50 2BUP ADP 6.4257
51 2BUP ATP 6.4257
52 5AR0 GB8 6.4257
53 4A2B AGS 6.4257
54 5FPE 3TR 6.4257
55 1QMG DMV 6.4257
56 4JGP PYR 6.45161
57 4B1W ATP 6.82731
58 1KXP ATP 6.82731
59 6F9G PUT 6.82731
60 4M00 SUC 6.82731
61 4PL8 ATP 6.82731
62 2A42 ATP 6.82731
63 2A40 ATP 6.82731
64 4B1X ATP 6.82731
65 3MN5 ATP 6.82731
66 2V51 ATP 6.82731
67 2FF3 ATP 6.82731
68 5YPU ATP 6.82731
69 2FXU ATP 6.82731
70 4PKI ATP 6.82731
71 4WNP 3RJ 6.82731
72 2A3Z ATP 6.82731
73 6C0B MLI 7.05128
74 4ZLU ADP 7.22892
75 4ZLU 4PW 7.22892
76 5HV7 RBL 7.22892
77 5ZI7 GLU 7.63052
78 3CTL S6P 7.79221
79 3CIP ATP 7.8125
80 4CBX ATP 7.87402
81 4CBU ATP 7.87402
82 3RHC GSH 7.9646
83 2OFD NGA 8.4507
84 2BQP GLC 8.54701
85 2D0O ADP 9.6
86 1YAG ATP 9.6
87 2WPB ZZI 11.6466
88 6HKE LMR 12.0482
89 6HKE MLT 12.0482
90 4RPM HXC 12.8514
91 2QWO ADP 13.253
92 2PBD ATP 15.1079
93 2PAV ATP 15.1079
94 5YEE ATP 17.6471
95 4B1V ATP 18.75
96 5ZZA ATP 20.6612
97 4CPA GLY 21.6867
98 5ZZB ATP 33.8235
99 4A2A ATP 37.5
Pocket No.: 2; Query (leader) PDB : 3BF1; Ligand: ADP; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 3bf1.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6CAM BGC 2.81124
2 5LUN OGA 2.81124
3 2JE7 XMM 2.92887
4 5LNW HG3 3.21285
5 5ZZO FLC 3.48259
6 1P0Z FLC 3.81679
7 2ZL4 ALA ALA ALA ALA 4.59184
8 5YRF GLC GLC 5.6338
9 2F7C CCU 6.00858
10 1OS7 AKG 6.4257
11 1BYG STU 6.82731
12 5NNS AKR 8.88889
13 1T0S BML 9.30233
14 4XFR CIT 9.63855
15 3ZO7 K6H 11.7021
Pocket No.: 3; Query (leader) PDB : 3BF1; Ligand: PAU; Similar sites found with APoc: 93
This union binding pocket(no: 3) in the query (biounit: 3bf1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZX2 RAM None
2 6BKL EU7 None
3 2WOE AR6 1.60643
4 4QTB 38Z 2.00803
5 1I7Q BEZ 2.07254
6 5NC1 NAG 2.1097
7 1UM0 FMN 2.40964
8 5XH2 NPO 2.40964
9 3EYA TDP 2.40964
10 4NM5 ADP 2.40964
11 6GIN IR2 2.40964
12 2NVA PL2 2.81124
13 3ITJ FAD 2.81124
14 6CAM BGC 2.81124
15 4M0R 644 2.81124
16 4IXH IMP 2.81124
17 6GUE FB8 2.81124
18 6GVZ CHO 2.81124
19 4RVU NDP 2.81124
20 4BCN T9N 2.81124
21 1HSL HIS 2.94118
22 3FSY SCA 3.21285
23 2G50 PYR 3.21285
24 1PVN MZP 3.21285
25 2OG2 MLI 3.21285
26 2B9J ADP 3.21285
27 2B9H ADP 3.21285
28 2B9I ADP 3.21285
29 2B9F ADP 3.21285
30 5FBN 5WF 3.21285
31 5O3Q CMP 3.33333
32 4G6I RS3 3.33333
33 4WGF HX2 3.41463
34 5ZZO FLC 3.48259
35 2UYT LRH 3.61446
36 2UYT ADP 3.61446
37 3EKK GS2 3.61446
38 5UIU 8CG 3.61446
39 2HK5 1BM 3.61446
40 2WLG SOP 3.72093
41 1P0Z FLC 3.81679
42 4IVN BMX 4.01606
43 5UAV TFB 4.01606
44 4PNI KQQ 4.01606
45 4H3Q ANP 4.01606
46 5UAV NDP 4.01606
47 4E3Q PMP 4.01606
48 1RRM APR 4.01606
49 2XYA 7L4 4.3956
50 3SRV S19 4.41767
51 3EI9 PL6 5.22088
52 3W6G FLC 5.55556
53 1DQS NAD 5.62249
54 5WKC AUJ 5.62249
55 5WKC TP9 5.62249
56 1LLU NAD 5.62249
57 4J56 FAD 6.14035
58 1D6S PLP MET 6.21118
59 2ZRU FMN 6.4257
60 3KH5 ADP 6.4257
61 2C6Q NDP 6.4257
62 4PTN PYR 6.4257
63 4JGP PYR 6.45161
64 4JBI NDP 6.82731
65 2BLE 5GP 6.82731
66 1D6H COA 6.82731
67 4WNP 3RJ 6.82731
68 2ZYJ PGU 6.82731
69 6MPT C30 6.82731
70 4ZLU 4PW 7.22892
71 4B7X NAP 7.22892
72 3PP0 03Q 7.22892
73 1DL5 SAH 7.22892
74 2RAB NAD 7.63052
75 2RAB FAD 7.63052
76 5WNL STU 7.63052
77 3C3N FMN 7.63052
78 5HQ0 LZ9 8.03213
79 2HJR CIT 8.03213
80 5XVG 8FX 8.43373
81 4YRY FAD 8.83534
82 4YRY NAD 8.83534
83 5T8O 76Z 8.88252
84 1T0S BML 9.30233
85 2ZXI FAD 9.63855
86 4TWP AXI 10.0402
87 5LXT GTP 11.8881
88 5EOW FAD 13.6546
89 2OFV 242 14.4578
90 2F5Z FAD 15.6627
91 3QFA FAD 16.3793
92 4K26 SFF 16.4659
93 3FC4 EDO 18.0723
Pocket No.: 4; Query (leader) PDB : 3BF1; Ligand: PAU; Similar sites found with APoc: 28
This union binding pocket(no: 4) in the query (biounit: 3bf1.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6G28 AR6 2.00803
2 1W6S PQQ 2.00803
3 3F7Z 34O 2.40964
4 5NII FAD 2.81124
5 4KP7 NAP 2.81124
6 4KP7 1UQ 2.81124
7 2QX0 PH2 3.14465
8 5OC1 FAD 3.21285
9 1IR3 ANP 3.61446
10 4AF0 IMP 4.01606
11 6G34 5ID 4.01606
12 3VC3 C6P 4.41767
13 3GDN HBX 4.41767
14 1H0H 2MD 5.62249
15 5XM3 PQQ 5.62249
16 5BVE 4VG 6.0241
17 1JPA ANP 6.0241
18 2C6Q IMP 6.4257
19 5KOD IAC 6.4257
20 1QMG DMV 6.4257
21 2F5X ASP 6.73077
22 6F9G PUT 6.82731
23 4ZLU ADP 7.22892
24 4B1L FRU 7.87879
25 5K4W NAI 8.43373
26 4MOP 2H5 9.63855
27 2WPB ZZI 11.6466
28 2IO8 ADP 17.2691
Pocket No.: 5; Query (leader) PDB : 3BF1; Ligand: PAU; Similar sites found with APoc: 22
This union binding pocket(no: 5) in the query (biounit: 3bf1.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD AG1 1.20482
2 2WT9 NIO 3.21285
3 4HIA FMN 3.40909
4 4EHU ANP 3.61446
5 4DHY GLC 3.61446
6 3NW7 LGV 3.61446
7 2OG7 SIN 3.61446
8 4Z0G 5GP 4.01606
9 4Z87 GDP 4.01606
10 2RGO FAD 4.41767
11 3AXB PRO 6.0241
12 6AMI TRP 6.4257
13 3G5S FAD 6.82731
14 5WS9 ATP 6.82731
15 6C0B MLI 7.05128
16 4GLL NAD 7.63052
17 4ADC PLP 8.83534
18 1WQ1 AF3 10.4418
19 3KFL ME8 12.0482
20 2F7A CCU 12.069
21 2IHU TP9 14.8594
22 3RNM FAD 20.6897
Pocket No.: 6; Query (leader) PDB : 3BF1; Ligand: ADP; Similar sites found with APoc: 19
This union binding pocket(no: 6) in the query (biounit: 3bf1.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2XMY CDK 2.00803
2 1X7D ORN 2.00803
3 5L6G XYP 2.81124
4 1L7N ALF 3.31754
5 4WBD CIT 3.61446
6 1OFS SUC 4.81283
7 1D1Q 4NP 5.59006
8 3MN7 ATP 5.62249
9 5YRG BGC GLC 5.6338
10 5YRM BGC GLC 6.33803
11 5KOD IAC 6.4257
12 2FF6 ATP 6.82731
13 4PKG ATP 6.82731
14 3SJH ATP 6.82731
15 1MVQ MMA 7.62712
16 1T3Q MCN 10.4167
17 1WQ1 AF3 10.4418
18 2F7A CCU 12.069
19 4B1V LAB 18.75
Pocket No.: 7; Query (leader) PDB : 3BF1; Ligand: PAU; Similar sites found with APoc: 9
This union binding pocket(no: 7) in the query (biounit: 3bf1.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 3N9Q OGA 2.81124
3 3H78 BE2 4.01606
4 2E7Z MGD 4.41767
5 4A0S NAP 6.4257
6 3ZEI AWH 6.82731
7 5YKT PMP 9.23695
8 4PQG UDP 11.245
9 2IHT TPP 14.0562
Pocket No.: 8; Query (leader) PDB : 3BF1; Ligand: ADP; Similar sites found with APoc: 10
This union binding pocket(no: 8) in the query (biounit: 3bf1.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5YJS SAL 2.81124
3 3W9F I3P 3.21285
4 2JKY 5GP 3.28639
5 5J3R GSH 4.92611
6 4AF5 CIT 5.78947
7 5YRJ BGC GLC 6.33803
8 5Y80 IRE 8.10811
9 1LES GLC FRU 9.61539
10 3K0T BGC 11.8881
Pocket No.: 9; Query (leader) PDB : 3BF1; Ligand: ADP; Similar sites found with APoc: 12
This union binding pocket(no: 9) in the query (biounit: 3bf1.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKL EU7 None
2 3FSY SCA 3.21285
3 1IR3 ANP 3.61446
4 2X1L ADN 3.61446
5 2XYA 7L4 4.3956
6 4A34 FUL 4.7619
7 1OIK AKG 4.81928
8 1Q8V MAN MAN MAN 5.15873
9 3B8I OXL 6.4257
10 6D5V FVY 7.18563
11 1GET FAD 7.22892
12 2W41 ADP 8.03213
Pocket No.: 10; Query (leader) PDB : 3BF1; Ligand: PAU; Similar sites found with APoc: 11
This union binding pocket(no: 10) in the query (biounit: 3bf1.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKL RIM None
2 1X7D ORN 2.00803
3 2X1L ADN 3.61446
4 2RGH FAD 4.41767
5 4EUU BX7 4.81928
6 2NYA MGD 5.22088
7 4HA6 FAD 6.0241
8 2E5V FAD 8.43373
9 1G72 PQQ 8.69565
10 1FFU CDP 9.63855
11 4UP4 GAL NAG 14.0562
Pocket No.: 11; Query (leader) PDB : 3BF1; Ligand: ADP; Similar sites found with APoc: 8
This union binding pocket(no: 11) in the query (biounit: 3bf1.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1LOJ URI None
2 2FMD MAN MAN 2.08333
3 4NM5 ADP 2.40964
4 4MIG G3F 3.21285
5 3SHR CMP 4.41767
6 3AI3 SOE 5.62249
7 3VSV XYP 8.03213
8 3MBC NAP 10.4418
Pocket No.: 12; Query (leader) PDB : 3BF1; Ligand: PAU; Similar sites found with APoc: 8
This union binding pocket(no: 12) in the query (biounit: 3bf1.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6BA2 7KM 2.40964
2 3RI1 3RH 2.81124
3 5CEO 50D 4.01606
4 1U59 STU 4.41767
5 3SHR CMP 4.41767
6 3O0G 3O0 5.36913
7 1DQS CRB 5.62249
8 3Q9T FAY 7.22892
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