Receptor
PDB id Resolution Class Description Source Keywords
5TDF 1.8 Å EC: 2.3.3.8 TEV CLEAVED HUMAN ATP CITRATE LYASE BOUND TO 4S HYDROXYCITRA HOMO SAPIENS TEV CLEAVED ATP-GRASP FOLD 4S HYDROXYCITRATE TRANSFERASE
Ref.: BINDING OF HYDROXYCITRATE TO HUMAN ATP-CITRATE LYAS ACTA CRYSTALLOGR D STRUCT V. 73 660 2017 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE A:907;
Valid;
none;
submit data
135.127 C5 H5 N5 c1[nH...
ADP A:902;
Valid;
none;
Ki = 150 uM
427.201 C10 H15 N5 O10 P2 c1nc(...
GOL B:903;
A:906;
A:905;
A:904;
B:904;
B:902;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:903;
B:901;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
7A3 A:901;
Valid;
none;
submit data
208.123 C6 H8 O8 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TDF 1.8 Å EC: 2.3.3.8 TEV CLEAVED HUMAN ATP CITRATE LYASE BOUND TO 4S HYDROXYCITRA HOMO SAPIENS TEV CLEAVED ATP-GRASP FOLD 4S HYDROXYCITRATE TRANSFERASE
Ref.: BINDING OF HYDROXYCITRATE TO HUMAN ATP-CITRATE LYAS ACTA CRYSTALLOGR D STRUCT V. 73 660 2017 BIOL
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3MWD - CIT C6 H8 O7 C(C(=O)O)C....
2 5TDE - 2HP H2 O4 P OP(=O)(O)[....
3 5TDZ Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 5TDM Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5TET - 7A3 C6 H8 O8 C(C(=O)O)[....
6 5TDF Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 5TES Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3MWE Ki = 29 mM TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3MWD - CIT C6 H8 O7 C(C(=O)O)C....
2 5TDE - 2HP H2 O4 P OP(=O)(O)[....
3 5TDZ Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 5TDM Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5TET - 7A3 C6 H8 O8 C(C(=O)O)[....
6 5TDF Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 5TES Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3MWE Ki = 29 mM TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3MWD - CIT C6 H8 O7 C(C(=O)O)C....
2 5TDE - 2HP H2 O4 P OP(=O)(O)[....
3 5TDZ Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 5TDM Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5TET - 7A3 C6 H8 O8 C(C(=O)O)[....
6 5TDF Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 5TES Ki = 150 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
8 3MWE Ki = 29 mM TLA C4 H6 O6 [C@@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
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
Ligand no: 3; Ligand: 7A3; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7A2 1 1
2 7A3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TDF; Ligand: ADP; Similar sites found: 258
This union binding pocket(no: 1) in the query (biounit: 5tdf.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YZC STU 0.01009 0.41128 1.54321
2 3PLS ANP 0.001634 0.43765 1.67785
3 4AZW ATP 0.0001416 0.47042 1.85185
4 4AZT LY2 0.0008793 0.46494 1.85185
5 1CM8 ANP 0.0003342 0.46876 1.90736
6 4ZS4 ATP 0.0005859 0.4486 1.9544
7 2Q7D ANP 0.00004258 0.45429 2.02312
8 4PU5 ANP 0.001525 0.4158 2.08817
9 4GYI ADP 0.0001339 0.49825 2.16049
10 4UX9 ANP 0.001842 0.4233 2.16049
11 4H3Q ANP 0.001471 0.41711 2.16049
12 4H3P ANP 0.005624 0.40967 2.16049
13 3PDT ADP 0.001666 0.44174 2.18182
14 4L3L 5FI 0.003786 0.42296 2.30263
15 4KBA 1QM 0.007954 0.42302 2.41692
16 1PK8 ATP 0.00004376 0.4599 2.46914
17 4BFM ANP 0.0008209 0.43814 2.46914
18 1U5R ATP 0.001415 0.43616 2.46914
19 5DMZ ADP 0.00584 0.40895 2.46914
20 4IDT T28 0.005678 0.4132 2.52809
21 3X01 AMP 0.0004834 0.49251 2.54453
22 2CFM AMP 0.01567 0.40419 2.5522
23 1K3A ACP 0.005553 0.42172 2.67559
24 4FE2 ADP 0.01461 0.40176 2.7451
25 3ALN ANP 0.003743 0.41026 2.75229
26 2PYW ADP 0.0004983 0.44731 2.77778
27 3UDZ ADP 0.0007908 0.43493 2.77778
28 3OFM 4B0 0.0009862 0.41057 2.77778
29 5DXT 5H5 0.005938 0.40511 2.77778
30 4OUC 5ID 0.003574 0.42642 2.80112
31 4YMJ 4EJ 0.0004256 0.49606 2.96053
32 1ZY5 ANP 0.003209 0.42441 2.9703
33 3GGF GVD 0.005986 0.42017 2.99003
34 5H2U 1N1 0.007856 0.41059 2.99625
35 4OH4 ANP 0.0008505 0.44592 3.003
36 5LPZ ADP 0.001114 0.44074 3.01205
37 5DA3 58V 0.01158 0.41059 3.01887
38 2B9F ADP 0.002943 0.42211 3.11615
39 2B9H ADP 0.004234 0.40475 3.11615
40 4FG8 ATP 0.004275 0.40781 3.1746
41 5X8I SQZ 0.004569 0.41366 3.17919
42 3VPC ADP 0.0001772 0.45846 3.19149
43 2WQN ADP 0.004566 0.42574 3.22581
44 5AX9 4KT 0.0008035 0.44701 3.24675
45 3KAL ADP 0.00008418 0.41322 3.24826
46 4AFK FLC 0.03182 0.40399 3.24826
47 4AUA 4AU 0.003758 0.42131 3.25733
48 5GZ9 ANP 0.001406 0.4321 3.27869
49 5HX8 66P 0.0003578 0.42515 3.31126
50 5LPB ADP 0.00177 0.45021 3.37838
51 3VOT ADP 0.00001242 0.55456 3.39506
52 3ZRM ZRM 0.001035 0.44216 3.39506
53 5MW8 ATP 0.001469 0.43129 3.39506
54 3F7Z 34O 0.002229 0.42744 3.39506
55 4KS7 X4Z 0.001065 0.42155 3.42466
56 1MJT ITU 0.006676 0.42672 3.45821
57 5DZT AMP 0.000005912 0.5929 3.48028
58 5JSP DQY 0.01249 0.42073 3.48259
59 4WNP 3RJ 0.003854 0.42923 3.48432
60 3TY3 GGG 0.01806 0.41054 3.55191
61 5C1P ADP 0.0006938 0.46446 3.59477
62 3SRV S19 0.000887 0.42278 3.61011
63 3LXK MI1 0.0009113 0.40441 3.66972
64 2IO8 ADP 0.00008846 0.45803 3.7037
65 4NM5 ADP 0.003116 0.40329 3.7037
66 3PP0 03Q 0.003167 0.40182 3.7037
67 2X1L ADN 0.017 0.40653 3.7123
68 3TKI S25 0.007866 0.42926 3.71517
69 5UIU 8CG 0.004674 0.41892 3.71517
70 3DAK ANP 0.001974 0.43834 3.7931
71 4D52 GIV 0.02249 0.40553 3.80952
72 3V4S ATP 0.00005516 0.47947 3.87597
73 5A6N U7E 0.005003 0.40195 3.88693
74 4GLW 0XT 0.000701 0.47552 3.93443
75 4UWH JXM 0.001922 0.43887 3.94432
76 3UIM ANP 0.0003546 0.46268 3.98773
77 5T8O 76Z 0.007334 0.40114 4.01146
78 2R5T ANP 0.001374 0.42355 4.02145
79 4LH7 1X8 0.001398 0.46821 4.02477
80 2PUL ACP 0.001053 0.44627 4.03023
81 5EFQ ADP 0.0006615 0.45073 4.10448
82 4XV1 904 0.006528 0.41635 4.10959
83 3DLS ADP 0.0001435 0.44495 4.1791
84 5LVP ATP 0.008642 0.4126 4.18006
85 4XH0 ADP 0.01159 0.41959 4.21836
86 2RIF AMP 0.01105 0.40372 4.25532
87 4IX4 ADP 0.0002201 0.46232 4.28571
88 4CQE CQE 0.004271 0.40218 4.31655
89 4Y0X ADP 0.00005857 0.50888 4.32099
90 2PZI AXX 0.0009291 0.45847 4.32099
91 1EHI ADP 0.0007503 0.44396 4.32099
92 4U44 3D9 0.001567 0.41704 4.32099
93 3C0G 3AM 0.00712 0.4166 4.32099
94 4Y85 499 0.004968 0.41583 4.32099
95 3TXO 07U 0.00259 0.40177 4.32099
96 2ZV2 609 0.004902 0.42874 4.36242
97 4X7Q 3YR 0.003119 0.421 4.48718
98 2PVF ACP 0.006373 0.41093 4.49102
99 5I35 ANP 0.00007958 0.49688 4.58015
100 5MJA 7O3 0.01049 0.40476 4.59016
101 3GQI ACP 0.006495 0.4069 4.60123
102 1M0W ANP 0.00008367 0.45698 4.62963
103 2H8H H8H 0.001414 0.43616 4.64037
104 1Y57 MPZ 0.0008344 0.4255 4.64037
105 4I94 ANP 0.003321 0.42373 4.66667
106 1BYG STU 0.001621 0.44229 4.67626
107 4YLL 4E3 0.006023 0.40502 4.70914
108 1TZD ADP 0.02002 0.40619 4.72727
109 4EWH T77 0.0007623 0.40312 4.72727
110 4J25 OGA 0.02621 0.40196 4.80349
111 1JPA ANP 0.001169 0.45681 4.80769
112 2V7O DRN 0.001093 0.46593 4.87239
113 1W2D ADP 0.008372 0.41745 4.90566
114 3AKK ADP 0.0007063 0.44509 4.93827
115 1TQP ATP 0.0002736 0.43958 4.96454
116 3GNI ATP 0.002596 0.41699 4.98534
117 3LXN MI1 0.0001839 0.46562 5.03145
118 5U6C 7YS 0.000873 0.43086 5.07937
119 1Q8Y ADE 0.0002545 0.49739 5.09383
120 1Q8Y ADP 0.001129 0.43229 5.09383
121 1U59 STU 0.0007196 0.44912 5.22648
122 2RIO ADP 0.003705 0.42159 5.33643
123 3VSV XYS 0.02538 0.40357 5.33643
124 3HAV ATP 0.000029 0.55796 5.35117
125 1PHK ATP 0.0007396 0.43608 5.36913
126 4ZGP ADP 0.002949 0.42606 5.46075
127 3NW7 LGV 0.01851 0.40686 5.53746
128 4K33 ACP 0.003851 0.41326 5.53846
129 4LOO SB4 0.008023 0.40284 5.54017
130 4OCV ANP 0.0003154 0.46021 5.55556
131 3K5I ADP 0.0002651 0.4589 5.55556
132 5DBX ANP 0.001428 0.44963 5.55556
133 2YW2 ATP 0.00006632 0.48435 5.66038
134 3GC8 B45 0.003226 0.40742 5.67568
135 4AU8 Z3R 0.005305 0.42708 5.74324
136 3PE2 E1B 0.0001404 0.50515 5.8642
137 2VPQ ANP 0.0002638 0.4632 5.8642
138 4CLI 5P8 0.01513 0.40917 5.8642
139 2YRX AMP 0.02045 0.40742 5.8642
140 4Y93 746 0.001631 0.40624 5.8642
141 5KO1 6UY 0.003193 0.42451 6.00707
142 2VZ6 FEF 0.0033 0.43242 6.07029
143 1RE8 BD2 0.0006778 0.47351 6.17284
144 2QCS ANP 0.0005746 0.41816 6.17284
145 1OBD ATP 0.001784 0.44507 6.20915
146 2Z7R STU 0.001971 0.41697 6.23053
147 3B00 16A 0.001732 0.44568 6.25
148 3SLS ANP 0.002533 0.41253 6.25
149 2VN9 GVD 0.002852 0.44521 6.31229
150 4XLI 1N1 0.004363 0.41838 6.34328
151 5LXC 7AA 0.001291 0.41299 6.37255
152 5F90 LMR 0.02363 0.41265 6.41026
153 5F90 GLA GAL 0.02514 0.40353 6.41026
154 5F90 GLA GAL BGC 5VQ 0.03028 0.40069 6.41026
155 4R78 AMP 0.0009587 0.46876 6.47249
156 3ORQ ADP 0.00006 0.48619 6.48148
157 5VZ0 ADP 0.0005451 0.45917 6.48148
158 3V8S 0HD 0.001857 0.43514 6.48148
159 4BHN BH9 0.003196 0.41316 6.48148
160 2PVN P63 0.000217 0.42217 6.53409
161 4CFU 2WC 0.001131 0.44951 6.60066
162 4BCM T7Z 0.002344 0.45495 6.64452
163 4BCQ TJF 0.006944 0.4214 6.64452
164 5EXK 5AD 0.008671 0.42816 6.64653
165 4BCN T9N 0.001344 0.45088 6.66667
166 3M2W L8I 0.004922 0.4242 6.68896
167 2XMY CDK 0.002497 0.46052 6.71141
168 3O0G 3O0 0.00181 0.41085 6.71141
169 5JZJ AN2 0.003694 0.42164 6.73401
170 5C03 AGS 0.0007218 0.44906 6.79012
171 3Q60 ATP 0.006842 0.40954 6.79012
172 5EOB 5QQ 0.01171 0.42186 6.89655
173 4CC6 L5Y 0.0007782 0.47326 6.91824
174 4WOV 3SM 0.002931 0.43486 6.94006
175 4WW7 AMP 0.0001814 0.45801 6.95187
176 2WU6 DKI 0.002987 0.40409 7.08661
177 3I0O ADP 0.000303 0.48736 7.09877
178 4ANW O92 0.0003066 0.40328 7.09877
179 2UUU PL3 0.02839 0.40498 7.19258
180 2UUU FAD 0.02839 0.40498 7.19258
181 4E1Z 0MX 0.0001974 0.45067 7.2165
182 4JR7 GNP 0.00009548 0.48783 7.21925
183 5AWM ANP 0.0008819 0.46488 7.36041
184 2IF8 ADP 0.004526 0.44035 7.40741
185 4FL3 ANP 0.004145 0.403 7.40741
186 3N1S 5GP 0.01355 0.40332 7.56302
187 5UOX 8GY 0.002036 0.41587 7.74908
188 3HZT J60 0.001286 0.45694 8.02469
189 3TII ANP 0.004633 0.42994 8.02469
190 3GC0 AMP 0.005315 0.42262 8.02469
191 1UNH IXM 0.006449 0.41864 8.17308
192 1IA9 ANP 0.00005358 0.49346 8.21429
193 5USZ SKE 0.0001647 0.4289 8.3045
194 5M06 ADP 0.0006351 0.46109 8.33333
195 5LXT ACP 0.0006918 0.42734 8.39161
196 5LI1 ANP 0.001044 0.42806 8.47458
197 1ZTH ADP 0.001992 0.44773 8.52713
198 3RE4 TO1 0.00386 0.43378 8.52713
199 1ZP9 ATP 0.003626 0.42613 8.52713
200 4NST ADP 0.0005325 0.45489 8.54701
201 5CKW ANP 0.0001479 0.50245 8.64198
202 3TDV GDP 0.001319 0.43751 8.82353
203 5LI9 ACP 0.005014 0.40829 8.95062
204 4JLS 3ZE 0.0266 0.40301 9.21053
205 4Y8D 49J 0.003529 0.44588 9.28571
206 1I7L ATP 0.0000367 0.47068 9.38511
207 5JFS 6K0 0.01238 0.41035 9.41558
208 2QX0 PH2 0.01022 0.42855 9.43396
209 4DFU QUE 0.00005152 0.53958 9.93789
210 5C4L 4XR 0.0000157 0.52979 9.96885
211 5C4L SIS 0.0001155 0.49144 9.96885
212 2YAB AMP 0.0004396 0.45399 9.9723
213 4NFN 2KC 0.0003244 0.46934 10.0324
214 3ETH ATP 0.00002453 0.49367 10.1408
215 4U98 ACP 0.0001117 0.49024 10.1852
216 4USF 6UI 0.004722 0.41123 10.1974
217 5IQD GNP 0.000248 0.48399 10.8197
218 5IQD RIO 0.0002653 0.48399 10.8197
219 4JDI ANP 0.005553 0.403 10.9827
220 4BPZ GLC BGC BGC 0.006087 0.42882 11.3281
221 1XJD STU 0.001979 0.42576 11.4198
222 4YZN 4K5 0.0006874 0.43097 11.4983
223 3WVR AMP 0.0008508 0.45522 11.6009
224 3FHI ANP 0.0006456 0.4155 11.6883
225 3DNT ATP 0.001673 0.40955 12.037
226 4RDL FUC GAL NDG FUC 0.01251 0.42003 12.3377
227 3TPV ADE 0.001181 0.43544 12.3457
228 4OAV ACP 0.002945 0.42609 12.529
229 4BTK DTQ 0.0007737 0.42994 12.7596
230 2VQD AP2 0.001377 0.42864 12.931
231 3IDB ANP 0.0008975 0.42514 13.0435
232 1V0O INR 0.003176 0.42065 13.1944
233 5L8L ADP 0.01079 0.41209 13.3333
234 5G1X ADP 0.007658 0.40732 13.3333
235 5LXM ADP 0.002707 0.42775 13.4276
236 1I7M PUT 0.0191 0.40166 13.4328
237 4O1P ANP 0.002877 0.40732 13.4571
238 2BKK ADP 0.003318 0.43231 13.6095
239 1XK5 TPG 0.007065 0.43033 13.7255
240 4F9C 0SX 0.0001507 0.48436 13.8889
241 5HVJ ANP 0.004324 0.45095 13.9683
242 5HQ0 LZ9 0.001155 0.43187 14.2857
243 2QK4 ATP 0.00005279 0.44196 14.5062
244 4CS9 AMP 0.01421 0.41143 16.4021
245 4LRJ ANP 0.001359 0.44127 16.568
246 2A19 ANP 0.00138 0.45545 16.5714
247 4Q5H ANP 0.00005263 0.49925 16.6667
248 4M69 ANP 0.001132 0.43224 17.6678
249 3KMW ATP 0.0001881 0.48002 19.3798
250 4XYM A12 0.0000000002828 0.72135 20.679
251 2B9I ADP 0.003829 0.41706 23.8095
252 5K2M ADP 0.0000694 0.49012 26.4151
253 3BU5 ATP 0.001804 0.4315 33.3333
254 4WB6 ATP 0.0004705 0.42074 35
255 3LQV ADE 0.006606 0.44088 35.8974
256 3VPB ADP 0.00006533 0.45281 39.2857
257 4IZY 1J2 0.0006262 0.44312 45.4545
258 2B9J ADP 0.002232 0.43153 46.1538
Pocket No.: 2; Query (leader) PDB : 5TDF; Ligand: ADE; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 5tdf.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BIY 01K 0.01266 0.4408 3.08642
2 4U63 FAD 0.002484 0.40848 3.7037
3 4EKQ NPO 0.001684 0.47157 3.74332
4 2Q2Y ADP 0.0237 0.42909 4.32099
5 2Q2Y MKR 0.0237 0.42909 4.32099
6 4J1Q NDP 0.02078 0.42136 4.62963
7 1I0B PEL 0.001521 0.40227 5.12048
8 5F7V GLC GLC GLC GLC 0.008442 0.4309 5.25
9 2QZZ EMF 0.02068 0.41478 5.66038
10 2QZZ NAP 0.02001 0.41478 5.66038
11 3TD3 GLY 0.0008813 0.46395 5.69106
12 4CLI 5P8 0.0009936 0.49765 5.8642
13 4BQH 9VU 0.001294 0.40693 5.8642
14 5CXI 5TW 0.01006 0.44411 5.91133
15 4EHQ GBL 0.001837 0.41901 6.08108
16 1NP7 FAD 0.001035 0.44361 6.17284
17 1OBD AMP 0.0008735 0.41383 6.20915
18 2WSB NAD 0.008171 0.40246 6.69291
19 4HP0 NOJ NAG NAG NAG 0.001961 0.4321 6.97674
20 5UAO FAD 0.01968 0.42346 7.09877
21 3TW1 AHN 0.00006782 0.40852 7.173
22 3Q8G PEE 0.007884 0.45362 7.5
23 1N62 MCN 0.0008174 0.52379 8.43373
24 2WFG ZZB 0.01434 0.43639 13.41
25 1NQU RDL 0.02788 0.40333 14.2857
26 2FP2 TSA 0.0002715 0.51061 17.4699
Pocket No.: 3; Query (leader) PDB : 5TDF; Ligand: 7A3; Similar sites found: 43
This union binding pocket(no: 3) in the query (biounit: 5tdf.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3X01 AMP 0.02355 0.40118 2.54453
2 1V59 NAD 0.01321 0.40018 2.5522
3 4XFR CIT 0.0008226 0.47008 2.77778
4 1D4D SIN 0.0158 0.4089 3.01624
5 3W9F I3P 0.008178 0.42334 3.07692
6 3GDN FAD 0.02162 0.40953 3.08642
7 1VPE 3PG 0.02656 0.40144 3.26633
8 5EB4 FAD 0.01954 0.40993 3.39506
9 1FEC FAD 0.02603 0.40804 3.39506
10 1VRP IOM 0.0152 0.40085 3.41207
11 5JDI 6JO 0.02311 0.40365 3.47222
12 4D52 GXL 0.01812 0.41269 3.80952
13 4L8F MTX 0.009063 0.4238 3.84615
14 2PZM UDP 0.02018 0.41099 3.93939
15 2PZM NAD 0.02018 0.41099 3.93939
16 2AUY NAG MAN MMA 0.00966 0.40656 3.94432
17 1N4W FAD 0.02585 0.40575 4.17633
18 3QDK QDK 0.03858 0.40129 4.64037
19 5JBX MLI 0.005569 0.43187 4.98084
20 4O48 ASP 0.0229 0.40231 5.24691
21 1U6R IOM 0.01 0.41005 5.26316
22 5VE5 GSH 0.01188 0.41222 5.30504
23 5OFW 9TW 0.02749 0.40012 5.38117
24 4K7O EKZ 0.008878 0.42088 5.95238
25 5N53 8NB 0.006705 0.4309 6.15385
26 5T52 A2G 0.01832 0.40132 6.19835
27 4XB2 NDP 0.008044 0.40787 6.26866
28 2VT3 ATP 0.01272 0.40095 6.51163
29 1T9D P22 0.01537 0.4095 7.09877
30 1DAR GDP 0.006586 0.41868 7.40741
31 4J4H 1J1 0.03373 0.4025 7.72201
32 4J4H NAI 0.03373 0.4025 7.72201
33 3ICT ADP 0.005775 0.41704 8.02469
34 3ICS ADP 0.008439 0.40932 8.02469
35 4JBL MET 0.006721 0.42774 9.25926
36 5LNE A2G GAL 0.01951 0.40355 9.7561
37 5N9X THR 0.01791 0.40108 9.87654
38 1WOG 16D 0.009162 0.42218 11.8033
39 2ZL4 ALA ALA ALA ALA 0.02328 0.40032 13.7755
40 1VBO MAN MAN MAN 0.02717 0.40022 14.7651
41 1HE1 AF3 0.01363 0.41216 15.3409
42 2HK9 ATR 0.01395 0.403 16.3636
43 4XZ3 ACP 0.003555 0.44173 18.6957
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