Receptor
PDB id Resolution Class Description Source Keywords
1BS1 1.8 Å EC: 6.3.3.3 DETHIOBIOTIN SYNTHETASE COMPLEXED WITH DETHIOBIOTIN, ADP , I PHOSPHATE AND MAGNESIUM ESCHERICHIA COLI LIGASE BIOTIN BIOSYNTHESIS ALUMINUM FLOURIDE ATP-BINDINGPHOSPHORYL TRANSFER
Ref.: CRYSTAL STRUCTURE OF TWO QUATERNARY COMPLEXES OF DETHIOBIOTIN SYNTHETASE, ENZYME-MGADP-ALF3-DIAMINOP ACID AND ENZYME-MGADP-DETHIOBIOTIN-PHOSPHATE; IMPLI FOR CATALYSIS. PROTEIN SCI. V. 7 2560 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:802;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
DAA A:850;
Valid;
none;
submit data
315.246 C10 H19 Al F3 N2 O4 C[C@@...
MG A:901;
A:902;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DAK 1.6 Å EC: 6.3.3.3 DETHIOBIOTIN SYNTHETASE FROM ESCHERICHIA COLI, COMPLEX REACT INTERMEDIATE ADP AND MIXED ANHYDRIDE ESCHERICHIA COLI PHOSHPORYL TRANSFER BIOTIN BIOSYNTHESIS LIGASE KINETIC CRYSTALLOGRAPHY
Ref.: SNAPSHOT OF A PHOSPHORYLATED SUBSTRATE INTERMEDIATE KINETIC CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 95 5495 1998
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DAK - DPU C10 H21 N2 O7 P C[C@@H]([C....
2 1A82 - DNN C9 H20 N2 O2 C[C@@H]([C....
3 1DAI - DSD C10 H20 N2 O4 C[C@@H]([C....
4 1DAH - DNN C9 H20 N2 O2 C[C@@H]([C....
5 1BS1 - DAA C10 H19 Al F3 N2 O4 C[C@@H]([C....
6 1DAF - DSD C10 H20 N2 O4 C[C@@H]([C....
7 1DAM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1DAE - IKT C11 H21 N O4 C[C@@H]([C....
9 1DAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1DAG - DSD C10 H20 N2 O4 C[C@@H]([C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DAK - DPU C10 H21 N2 O7 P C[C@@H]([C....
2 1A82 - DNN C9 H20 N2 O2 C[C@@H]([C....
3 1DAI - DSD C10 H20 N2 O4 C[C@@H]([C....
4 1DAH - DNN C9 H20 N2 O2 C[C@@H]([C....
5 1BS1 - DAA C10 H19 Al F3 N2 O4 C[C@@H]([C....
6 1DAF - DSD C10 H20 N2 O4 C[C@@H]([C....
7 1DAM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1DAE - IKT C11 H21 N O4 C[C@@H]([C....
9 1DAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1DAG - DSD C10 H20 N2 O4 C[C@@H]([C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1DAK - DPU C10 H21 N2 O7 P C[C@@H]([C....
2 1A82 - DNN C9 H20 N2 O2 C[C@@H]([C....
3 1DAI - DSD C10 H20 N2 O4 C[C@@H]([C....
4 1DAH - DNN C9 H20 N2 O2 C[C@@H]([C....
5 1BS1 - DAA C10 H19 Al F3 N2 O4 C[C@@H]([C....
6 1DAF - DSD C10 H20 N2 O4 C[C@@H]([C....
7 1DAM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 1DAE - IKT C11 H21 N O4 C[C@@H]([C....
9 1DAD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 1DAG - DSD C10 H20 N2 O4 C[C@@H]([C....
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: DAA; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DAA 1 1
2 DSD 0.64 0.692308
3 DPU 0.631579 0.758621
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DAK; Ligand: DPU; Similar sites found: 248
This union binding pocket(no: 1) in the query (biounit: 1dak.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.00305 0.49507 None
2 4LPS GDP 0.00146 0.47659 None
3 3F8C HT1 0.01169 0.42926 None
4 2MSB NAG BMA MAN MAN MAN MAN MAN 0.02378 0.42873 None
5 1YRX FMN 0.003239 0.42605 None
6 1LNX URI 0.01153 0.4246 None
7 2IYG FMN 0.005977 0.42358 None
8 3H86 AP5 0.00006701 0.42064 None
9 3KPE TM3 0.02617 0.41754 None
10 4FFS BIG 0.001647 0.41488 None
11 2E1A MSE 0.01538 0.4145 None
12 4F4S EFO 0.02601 0.40849 None
13 1W4R TTP 0.007165 0.40624 None
14 2ZTS ADP 0.01139 0.41704 1.19522
15 1JI0 ATP 0.0002301 0.5367 1.33929
16 1Z6T ADP 0.0007719 0.47617 1.33929
17 2QCX PF1 0.007153 0.43924 1.33929
18 3ZQ6 ADP ALF 0.00006501 0.40686 1.33929
19 4DKX GDP 0.0002769 0.51924 1.38889
20 2Y8E GNP 0.0001365 0.48486 1.67598
21 3NHB ADP 0.001082 0.50316 1.78571
22 1G7S GDP 0.0004577 0.50222 1.78571
23 1Z2A GDP 0.0007634 0.46012 1.78571
24 1G6O ADP 0.002832 0.45746 1.78571
25 1Z44 NPO 0.03986 0.43872 1.78571
26 1AUX AGS 0.01875 0.40988 1.78571
27 1J2J GTP 0.0001932 0.48649 1.80723
28 2J59 GTP 0.0001954 0.48628 1.80723
29 1S9D GDP 0.001241 0.48018 1.82927
30 2Y7P SAL 0.0008889 0.47501 1.83486
31 3A2Y TS5 0.01034 0.40273 2.03046
32 3REF GDP 0.000192 0.49091 2.06186
33 1Y9Q MED 0.03176 0.41344 2.08333
34 1YZN GNP 0.000123 0.48284 2.16216
35 1M7B GTP 0.00006707 0.51634 2.17391
36 3CXQ GLP 0.0467 0.40084 2.17391
37 3WY9 GDP 0.0001093 0.54706 2.23214
38 3DGB MUC 0.0005795 0.46562 2.23214
39 1DBT U5P 0.002645 0.42162 2.23214
40 3QV9 QV7 0.02135 0.41695 2.23214
41 1UF5 CDT 0.01746 0.408 2.23214
42 1ZD9 GDP 0.001546 0.45771 2.65957
43 1GOJ ADP 0.00003252 0.59137 2.67857
44 3MAG 3MA 0.0002931 0.55126 2.67857
45 2ZFI ADP 0.0002056 0.52597 2.67857
46 4QOS ADP 0.0007953 0.48493 2.67857
47 2FNA ADP 0.0004892 0.47262 2.67857
48 3BFX A3P 0.003189 0.44299 2.67857
49 3LTW HLZ 0.02665 0.41716 2.67857
50 3OCZ SRA 0.005233 0.4141 2.67857
51 3MAG SAH 0.005417 0.40658 2.67857
52 1SB8 UD2 0.0003117 0.40293 2.67857
53 3KTA AP5 0.004683 0.44257 2.74725
54 1IBR GNP 0.000645 0.45268 2.77778
55 3BY8 MLT 0.02694 0.42209 2.8169
56 4V0K GDP 0.007808 0.41259 2.95858
57 2NCD ADP 0.0001122 0.55746 3.125
58 1SQ5 ADP 0.00005253 0.55003 3.125
59 2WKQ GTP 0.0001649 0.48954 3.125
60 4M9Q GNP 0.0002555 0.48532 3.125
61 1TQ4 GDP 0.0006946 0.46977 3.125
62 4JWX 1N4 0.001428 0.4657 3.125
63 1SQ5 PAU 0.002224 0.457 3.125
64 3FW3 GLC 0.02273 0.44735 3.125
65 5DI3 GNP 0.01284 0.43538 3.125
66 1YTM ATP 0.003959 0.43507 3.125
67 4IXW IXW 0.006316 0.43154 3.125
68 3T34 GDP 0.008791 0.41316 3.125
69 1EJE FMN 0.005267 0.41043 3.125
70 1NYT NAP 0.001477 0.41003 3.125
71 2X77 GDP 0.001086 0.48312 3.1746
72 1GXU 2HP 0.001505 0.46359 3.2967
73 2Q37 3AL 0.009392 0.4337 3.31492
74 1ULE GLA GAL NAG 0.005638 0.46309 3.33333
75 4F8L GAL 0.004065 0.49729 3.44828
76 5UWQ GNP 0.01403 0.42309 3.4965
77 5UWJ GNP 0.01544 0.42116 3.4965
78 1TUV VK3 0.03927 0.42503 3.50877
79 2F9L GDP 0.0008479 0.45811 3.51759
80 2WIC GNP 0.000061 0.54673 3.57143
81 4J0Q GDP 0.0002074 0.53225 3.57143
82 2C78 GNP 0.00007685 0.50881 3.57143
83 5JCP GDP ALF 0.002355 0.48273 3.57143
84 1U8Z GDP 0.0005053 0.46804 3.57143
85 1F5N GNP 0.0008188 0.44833 3.57143
86 4IEE AGS 0.01485 0.43326 3.57143
87 1M5B BN1 0.0001279 0.41662 3.57143
88 2C31 ADP 0.0007817 0.40486 3.57143
89 1Y42 TYR 0.03161 0.40461 3.57143
90 1EYE PMM 0.0197 0.40199 3.57143
91 3GJ0 GDP 0.001523 0.48072 3.61991
92 3GJ8 GDP 0.00157 0.47498 3.61991
93 1C1L GAL BGC 0.01841 0.43042 3.64964
94 3ZS9 ADP ALF 0.0001097 0.48492 3.67232
95 2VOH CIT 0.01285 0.44477 3.82166
96 1QD0 RR6 0.005571 0.42485 3.90625
97 2IYL GDP 0.0002518 0.5214 4.01786
98 3PCR GTP 0.0003127 0.47725 4.01786
99 2C04 GCP 0.002979 0.44817 4.01786
100 4CCO OGA 0.003898 0.44596 4.01786
101 4COQ SAN 0.00723 0.44466 4.01786
102 4FMS BDP 0.02353 0.42827 4.01786
103 1G0N PHH 0.00006822 0.4089 4.01786
104 1R2Q GNP 0.0003076 0.40649 4.11765
105 1BO4 COA 0.04016 0.40634 4.16667
106 3CF6 SP1 0.01192 0.40374 4.19162
107 1Z06 GNP 0.00001542 0.41174 4.2328
108 3KJQ B94 0.006126 0.42314 4.26829
109 3LRE ADP 0.0000626 0.57383 4.46429
110 4OHY ANP 0.0001347 0.48917 4.46429
111 2F2U M77 0.01756 0.40789 4.46429
112 2BEK ATP 0.002647 0.40212 4.46429
113 1TX4 ALF GDP 0.0002534 0.48129 4.51977
114 4LHW GNP 0.0002153 0.47642 4.5977
115 3PQC GDP 0.000233 0.51145 4.61538
116 1FW1 GSH 0.004144 0.4259 4.62963
117 4CVN ADP 0.0000883 0.55941 4.71204
118 1CM0 COA 0.037 0.40157 4.7619
119 2WJG GDP 0.0001173 0.53866 4.78723
120 3U6B GDP 0.0001222 0.54448 4.91071
121 2BVN GNP 0.0000527 0.53753 4.91071
122 3U6K GDP 0.0003249 0.51563 4.91071
123 4HSE ADP 0.0004409 0.50304 4.91071
124 1I0Z OXM 0.006803 0.46633 4.91071
125 4R43 GDP 0.01196 0.46088 4.91071
126 1G4U AF3 0.005221 0.45916 4.91071
127 3P3N AKG 0.005232 0.45144 4.91071
128 1G4U GDP 0.002562 0.44744 4.91071
129 1O0S NAI 0.0008993 0.42381 4.91071
130 1V5F FAD 0.002508 0.41666 4.91071
131 1V5F TPP 0.002508 0.41666 4.91071
132 4LHM AZZ 0.02838 0.41112 4.91071
133 4GBM A3P 0.0108 0.40918 4.91071
134 1TU3 GNP 0.00004064 0.41259 5.06329
135 4LC1 GDP 0.0004121 0.51026 5.35714
136 3MJH GTP 0.00005498 0.50169 5.35714
137 4P4T GDP 0.0009374 0.46788 5.35714
138 4WZA ACP 0.0003071 0.44148 5.35714
139 4KOA NDP 0.001359 0.43655 5.35714
140 4WZA ADP 0.000457 0.43531 5.35714
141 5VGR GDP 0.03054 0.42487 5.35714
142 5IRR GSP 0.02215 0.42367 5.35714
143 3PLN U5P 0.01948 0.41423 5.35714
144 3NFZ 3NF 0.01011 0.41409 5.35714
145 2QLX RM4 0.01576 0.43381 5.55556
146 2Z9V PXM 0.001174 0.46955 5.80357
147 2O2C G6Q 0.001076 0.44488 5.80357
148 2C9O ADP 0.002548 0.44387 5.80357
149 3R7F CP 0.01278 0.4437 5.80357
150 1FNN ADP 0.006275 0.42921 5.80357
151 3R4S SIA 0.04531 0.40318 5.80357
152 2FYU FDN 0.008581 0.40248 5.80357
153 3F81 STT 0.005062 0.47325 6.01093
154 2JGS BTN 0.03772 0.40313 6.15385
155 1WDT GTP 0.0005711 0.47794 6.25
156 4E28 0MZ 0.005264 0.44547 6.25
157 3FVQ ATP 0.008146 0.42066 6.25
158 2BH9 NAP 0.008538 0.40947 6.25
159 3ZPG 5GP 0.04196 0.40417 6.25
160 2XVE FAD 0.0005179 0.40392 6.25
161 2PP3 LGT 0.01767 0.40037 6.25
162 3QBT GNP 0.00005745 0.50088 6.42857
163 1Z0J GTP 0.00009818 0.48694 6.47059
164 2QQ0 ADP 0.0009392 0.40155 6.52174
165 2W83 GTP 0.0001661 0.4894 6.66667
166 2YOH WMJ 0.004737 0.40613 6.66667
167 4AG5 ADP 0.0002969 0.53177 6.69643
168 2DPY ADP 0.0002904 0.53118 6.69643
169 2OM2 GDP 0.002291 0.44599 6.69643
170 4H1V GNP 0.004211 0.44099 6.69643
171 2C5S AMP 0.004572 0.43771 6.69643
172 3KMT SAH 0.00381 0.42737 6.72269
173 3N5C GDP 0.0004143 0.51014 6.79012
174 5BQ5 ADP BEF 0.02229 0.43845 6.87831
175 1GP2 GDP 0.003573 0.43048 7.04225
176 3TKL GTP 0.00004804 0.50861 7.14286
177 1V6A TRE 0.0004059 0.49741 7.14286
178 3U7Y FLC 0.006355 0.48906 7.14286
179 1G8S MET 0.004318 0.45547 7.14286
180 4ISS TAR 0.01741 0.43728 7.14286
181 2GJN FMN 0.001551 0.40935 7.14286
182 2A5J GDP 0.0003212 0.50452 7.32984
183 2XG5 EC5 0.02051 0.42582 7.33945
184 1GUA GNP 0.0003299 0.46488 7.40741
185 3UEC ALA ARG TPO LYS 0.004006 0.4636 7.53425
186 3EZ2 ADP 0.0005646 0.50907 7.58929
187 1PEA ACM 0.001733 0.48963 7.58929
188 4RJK PYR 0.002419 0.48213 7.58929
189 1CS4 GSP 0.001033 0.44094 7.58929
190 1QO0 BMD 0.02573 0.41791 7.58929
191 4K81 GTP 0.0001047 0.40128 7.58929
192 2HF9 GSP 0.00001739 0.55477 8.03571
193 1OBV FMN 0.008616 0.41954 8.28402
194 2CK3 ANP 0.001238 0.46223 8.48214
195 3A1I UNU 0.001584 0.45256 8.48214
196 2CK3 ADP 0.001597 0.44596 8.48214
197 3RF4 FUN 0.0009743 0.47321 8.62069
198 3T12 GDP ALF 0.0004495 0.47428 8.82353
199 1FQJ ALF 0.00498 0.46521 8.84354
200 1FQK ALF 0.01382 0.43982 8.84354
201 1FQJ GDP 0.005916 0.42078 8.84354
202 1FQK GDP 0.007928 0.41515 8.84354
203 3FKQ ATP 0.004694 0.43873 8.92857
204 3SHR CMP 0.01306 0.41342 8.92857
205 2GJ8 ALF GDP 0.01213 0.42601 9.30233
206 1RZM E4P 0.0121 0.43957 9.375
207 1RZM PEP 0.006972 0.43453 9.375
208 1WA5 GTP 0.001108 0.43091 9.375
209 1WDA BAG 0.01441 0.41575 9.375
210 4NE2 ADP 0.004052 0.40185 9.375
211 1SS4 GSH 0.001257 0.53225 9.80392
212 1SS4 CIT 0.003448 0.50952 9.80392
213 4TMZ GSP 0.0001543 0.49081 10.2679
214 5E95 GDP 0.01382 0.44286 10.3093
215 1JJ7 ADP 0.0003899 0.52493 10.7143
216 1QHH ATP 0.02157 0.41689 10.7784
217 1N9L FMN 0.007275 0.40517 11.0092
218 1WQ1 AF3 0.004516 0.46737 11.1607
219 5TAR GDP 0.006112 0.46496 11.1607
220 3I8P 840 0.002818 0.42843 11.1607
221 4NON GDP 0.002332 0.42636 11.1607
222 1WQ1 GDP 0.005219 0.4232 11.1607
223 1W7J ADP BEF 0.0009601 0.47165 11.2583
224 4HI0 GDP 0.001865 0.45009 11.5578
225 3A1S GDP 0.00008491 0.53942 11.6071
226 3B9Q MLI 0.005155 0.4651 11.6071
227 5L3R GCP 0.006797 0.44306 11.6071
228 3LXR GDP 0.001088 0.47814 11.9792
229 1IHU ADP 0.00002745 0.40115 12.0536
230 4BQS ADP 0.0009671 0.49098 12.5
231 2BCG GDP 0.0008628 0.46956 13.3929
232 1T0S BML 0.01232 0.44546 13.3929
233 1Z08 GNP 0.001308 0.44978 13.5294
234 1LH0 ORO 0.02679 0.40545 13.615
235 1MXI SAH 0.004401 0.41335 13.75
236 2G77 AF3 0.0003015 0.53355 14.2857
237 2G77 GDP 0.0001959 0.50459 14.2857
238 1HE1 AF3 0.002843 0.47704 14.8148
239 1HE1 GDP 0.004701 0.43165 14.8148
240 2V5E SCR 0.02544 0.44236 14.8515
241 2CBZ ATP 0.00001114 0.62312 16.0714
242 3BER AMP 0.005407 0.45204 16.5179
243 1UDB NAD 0.0002175 0.40601 16.9643
244 1UDB UFG 0.0002175 0.40601 16.9643
245 1YOA FMN 0.0186 0.4584 23.8994
246 1YOA FAD 0.004435 0.40328 23.8994
247 1G3Q ADP 0.000008505 0.59024 25
248 1O9U ADZ 0.001783 0.49764 27.7778
Pocket No.: 2; Query (leader) PDB : 1DAK; Ligand: ADP; Similar sites found: 156
This union binding pocket(no: 2) in the query (biounit: 1dak.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3S9K CIT 0.00305 0.49507 None
2 3F8C HT1 0.01169 0.42926 None
3 1YRX FMN 0.003239 0.42605 None
4 1LNX URI 0.01153 0.4246 None
5 2IYG FMN 0.005977 0.42358 None
6 3H86 AP5 0.00006701 0.42064 None
7 3KPE TM3 0.02617 0.41754 None
8 4FFS BIG 0.001647 0.41488 None
9 2E1A MSE 0.01538 0.4145 None
10 4F4S EFO 0.02601 0.40849 None
11 1JI0 ATP 0.03861 0.43955 1.33929
12 2QCX PF1 0.007153 0.43924 1.33929
13 4DKX GDP 0.005059 0.48191 1.38889
14 2Y8E GNP 0.008809 0.43501 1.67598
15 1G7S GDP 0.007239 0.4689 1.78571
16 1Z44 NPO 0.03986 0.43872 1.78571
17 1Z2A GDP 0.03154 0.41358 1.78571
18 1J2J GTP 0.009392 0.43916 1.80723
19 1S9D GDP 0.04323 0.4259 1.82927
20 2Y7P SAL 0.0008889 0.47501 1.83486
21 3A2Y TS5 0.01034 0.40273 2.03046
22 3REF GDP 0.006233 0.45082 2.06186
23 1Y9Q MED 0.03176 0.41344 2.08333
24 1YZN GNP 0.01171 0.42672 2.16216
25 3CXQ GLP 0.0467 0.40084 2.17391
26 3WY9 GDP 0.005853 0.48301 2.23214
27 3DGB MUC 0.0005795 0.46562 2.23214
28 1DBT U5P 0.002645 0.42162 2.23214
29 3QV9 QV7 0.02135 0.41695 2.23214
30 1UF5 CDT 0.01746 0.408 2.23214
31 3MAG 3MA 0.0002931 0.55126 2.67857
32 4QOS ADP 0.03246 0.42955 2.67857
33 3LTW HLZ 0.02665 0.41716 2.67857
34 3OCZ SRA 0.005233 0.4141 2.67857
35 3MAG SAH 0.005417 0.40658 2.67857
36 1SB8 UD2 0.0003117 0.40293 2.67857
37 3BY8 MLT 0.02694 0.42209 2.8169
38 4V0K GDP 0.04619 0.41274 2.95858
39 4JWX 1N4 0.001428 0.4657 3.125
40 1SQ5 PAU 0.002224 0.457 3.125
41 1SQ5 ADP 0.001067 0.45464 3.125
42 2NCD ADP 0.003662 0.45283 3.125
43 4M9Q GNP 0.006725 0.4492 3.125
44 3FW3 GLC 0.02273 0.44735 3.125
45 5DI3 GNP 0.01284 0.43538 3.125
46 4IXW IXW 0.006316 0.43154 3.125
47 1YTM ATP 0.0436 0.41148 3.125
48 1EJE FMN 0.005267 0.41043 3.125
49 1NYT NAP 0.001477 0.41003 3.125
50 2Q37 3AL 0.009392 0.4337 3.31492
51 1ULE GLA GAL NAG 0.005638 0.46309 3.33333
52 4F8L GAL 0.004065 0.49729 3.44828
53 5UWQ GNP 0.01403 0.42309 3.4965
54 5UWJ GNP 0.01544 0.42116 3.4965
55 1TUV VK3 0.03927 0.42503 3.50877
56 2F9L GDP 0.01489 0.42947 3.51759
57 5JCP GDP ALF 0.002355 0.48273 3.57143
58 1M5B BN1 0.0001279 0.41662 3.57143
59 2C31 ADP 0.0007817 0.40486 3.57143
60 1Y42 TYR 0.03161 0.40461 3.57143
61 1EYE PMM 0.0197 0.40199 3.57143
62 3GJ0 GDP 0.00764 0.47185 3.61991
63 1C1L GAL BGC 0.01841 0.43042 3.64964
64 1QD0 RR6 0.005571 0.42485 3.90625
65 4CCO OGA 0.003898 0.44596 4.01786
66 4COQ SAN 0.00723 0.44466 4.01786
67 1G0N PHH 0.00006822 0.4089 4.01786
68 3CF6 SP1 0.01192 0.40374 4.19162
69 3KJQ B94 0.006126 0.42314 4.26829
70 3LRE ADP 0.009377 0.47658 4.46429
71 2F2U M77 0.01756 0.40789 4.46429
72 1TX4 ALF GDP 0.007585 0.44365 4.51977
73 1S8F GDP 0.000001879 0.41536 4.51977
74 4LHW GNP 0.01439 0.42501 4.5977
75 1FW1 GSH 0.004144 0.4259 4.62963
76 4CVN ADP 0.02003 0.45649 4.71204
77 3U6B GDP 0.002851 0.50093 4.91071
78 1I0Z OXM 0.006803 0.46633 4.91071
79 4R43 GDP 0.01196 0.46088 4.91071
80 3P3N AKG 0.005232 0.45144 4.91071
81 1O0S NAI 0.0008993 0.42381 4.91071
82 1V5F TPP 0.002508 0.41666 4.91071
83 1V5F FAD 0.002508 0.41666 4.91071
84 4LHM AZZ 0.02838 0.41112 4.91071
85 4P4T GDP 0.000002069 0.53767 5.35714
86 3MJH GTP 0.007452 0.43841 5.35714
87 4KOA NDP 0.001359 0.43655 5.35714
88 5VGR GDP 0.03054 0.42487 5.35714
89 5IRR GSP 0.02215 0.42367 5.35714
90 3PLN U5P 0.01948 0.41423 5.35714
91 3NFZ 3NF 0.01011 0.41409 5.35714
92 3IO3 ADP 0.00000009719 0.41331 5.35714
93 3KJI ADP 0.0000000257 0.41194 5.35714
94 2QLX RM4 0.01576 0.43381 5.55556
95 2Z9V PXM 0.001174 0.46955 5.80357
96 2O2C G6Q 0.001076 0.44488 5.80357
97 2ORV 4TA 0.0002706 0.43769 5.80357
98 2FYU FDN 0.008581 0.40248 5.80357
99 3F81 STT 0.005062 0.47325 6.01093
100 2JGS BTN 0.03772 0.40313 6.15385
101 3ZPG 5GP 0.001754 0.49802 6.25
102 4E28 0MZ 0.005264 0.44547 6.25
103 2BH9 NAP 0.008538 0.40947 6.25
104 2XVE FAD 0.0005179 0.40392 6.25
105 2PP3 LGT 0.01767 0.40037 6.25
106 3QBT GNP 0.008847 0.43492 6.42857
107 2QQ0 TMP 0.0009392 0.40155 6.52174
108 2QQ0 ADP 0.0009392 0.40155 6.52174
109 2QQ0 THM 0.001457 0.4014 6.52174
110 4AG5 ADP 0.008159 0.47963 6.69643
111 2DPY ADP 0.02079 0.45553 6.69643
112 2C5S AMP 0.004572 0.43771 6.69643
113 2OM2 GDP 0.04039 0.41069 6.69643
114 3KMT SAH 0.00381 0.42737 6.72269
115 5BQ5 ADP BEF 0.02229 0.43845 6.87831
116 1GP2 GDP 0.04637 0.40536 7.04225
117 1V6A TRE 0.0004059 0.49741 7.14286
118 3U7Y FLC 0.006355 0.48906 7.14286
119 1G8S MET 0.004318 0.45547 7.14286
120 1NVV GNP 0.0000006536 0.41701 7.14286
121 2GJN FMN 0.001551 0.40935 7.14286
122 2A5J GDP 0.007347 0.46453 7.32984
123 1GUA GNP 0.0164 0.41995 7.40741
124 3UEC ALA ARG TPO LYS 0.004006 0.4636 7.53425
125 1PEA ACM 0.001733 0.48963 7.58929
126 4RJK PYR 0.002419 0.48213 7.58929
127 1CS4 GSP 0.01543 0.41885 7.58929
128 1QO0 BMD 0.02573 0.41791 7.58929
129 3A1I UNU 0.001584 0.45256 8.48214
130 3RF4 FUN 0.0009743 0.47321 8.62069
131 3SHR CMP 0.01306 0.41342 8.92857
132 2GJ8 ALF GDP 0.01213 0.42601 9.30233
133 1RZM E4P 0.0121 0.43957 9.375
134 1RZM PEP 0.006972 0.43453 9.375
135 1WDA BAG 0.01441 0.41575 9.375
136 1WA5 GTP 0.02418 0.40382 9.375
137 1SS4 GSH 0.001257 0.53225 9.80392
138 1SS4 CIT 0.003448 0.50952 9.80392
139 5E95 GDP 0.01382 0.44286 10.3093
140 1JJ7 ADP 0.02107 0.45911 10.7143
141 1N9L FMN 0.007275 0.40517 11.0092
142 5TAR GDP 0.006112 0.46496 11.1607
143 3I8P 840 0.002818 0.42843 11.1607
144 5L3R GCP 0.006797 0.44306 11.6071
145 1T0S BML 0.01232 0.44546 13.3929
146 2BCG GDP 0.02113 0.43026 13.3929
147 1MXI SAH 0.004401 0.41335 13.75
148 1HE1 GDP 0.02759 0.42156 14.8148
149 2V5E SCR 0.02544 0.44236 14.8515
150 2CBZ ATP 0.001245 0.53413 16.0714
151 1UDB NAD 0.0002175 0.40601 16.9643
152 1UDB UFG 0.0002175 0.40601 16.9643
153 1YOA FMN 0.0186 0.4584 23.8994
154 1YOA FAD 0.004435 0.40328 23.8994
155 1G3Q ADP 0.005215 0.47673 25
156 1O9U ADZ 0.001783 0.49764 27.7778
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