Receptor
PDB id Resolution Class Description Source Keywords
1p52 1.9 Å EC: 2.7.3.3 STRUCTURE OF ARGININE KINASE E314D MUTANT LIMULUS POLYPHEMUS ARGININE KINASE PHOSPHAGEN KINASE TRANSITION STATE ANALOGADENOSINE TRI-PHOSPHATE TRANSFERASE
Ref.: THE PUTATIVE CATALYTIC BASES HAVE, AT MOST, AN ACCESSORY ROLE IN THE MECHANISM OF ARGININE KINASE. J.BIOL.CHEM. V. 278 26952 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:400;
 Valid;
 none;
 submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
DAR A:403;
 Valid;
 none;
 submit data
175.209 C6 H15 N4 O2 C(C[C...
MG A:402;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
NO3 A:401;
A:500;
 Invalid;
Invalid;
 none;
none;
 submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M15 1.2 Å EC: 2.7.3.3 TRANSITION STATE STRUCTURE OF ARGININE KINASE LIMULUS POLYPHEMUS ARGININE KINASE CREATINE KINASE PHOSPHAGEN KINASE TRANSITANALOG ADENOSINE TRIPHOSPHATE TRANSFERASE
Ref.: REFINEMENT OF THE ARGININE KINASE TRANSITION-STATE COMPLEX AT 1.2 A RESOLUTION: MECHANISTIC INSIGHTS. ACTA CRYSTALLOGR.,SECT.D V. 58 2009 2002
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1BG0 - DAR C6 H15 N4 O2 C(C[C@H](C....
2 1M15 - ARG C6 H15 N4 O2 C(C[C@@H](....
3 5J99 - ARG C6 H15 N4 O2 C(C[C@@H](....
4 1P52 - DAR C6 H15 N4 O2 C(C[C@H](C....
5 1RL9 - IOM C4 H11 N3 O2 CN(CC(=O)O....
6 4GW2 - ORN C5 H12 N2 O2 C(C[C@@H](....
7 1SD0 - ARG C6 H15 N4 O2 C(C[C@@H](....
8 4GW0 - ILO C7 H15 N3 O2 CC(=N)NCCC....
9 5J9A - ARG C6 H15 N4 O2 C(C[C@@H](....
10 4GVY - CIR C6 H13 N3 O3 C(C[C@@H](....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4BHL - ARG C6 H15 N4 O2 C(C[C@@H](....
2 1BG0 - DAR C6 H15 N4 O2 C(C[C@H](C....
3 1M15 - ARG C6 H15 N4 O2 C(C[C@@H](....
4 5J99 - ARG C6 H15 N4 O2 C(C[C@@H](....
5 1P52 - DAR C6 H15 N4 O2 C(C[C@H](C....
6 1RL9 - IOM C4 H11 N3 O2 CN(CC(=O)O....
7 4GW2 - ORN C5 H12 N2 O2 C(C[C@@H](....
8 1SD0 - ARG C6 H15 N4 O2 C(C[C@@H](....
9 4GW0 - ILO C7 H15 N3 O2 CC(=N)NCCC....
10 5J9A - ARG C6 H15 N4 O2 C(C[C@@H](....
11 4GVY - CIR C6 H13 N3 O3 C(C[C@@H](....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3JQ3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 1VRP - IOM C4 H11 N3 O2 CN(CC(=O)O....
3 3B6R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3DRB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 4BHL - ARG C6 H15 N4 O2 C(C[C@@H](....
6 1U6R - IOM C4 H11 N3 O2 CN(CC(=O)O....
7 1BG0 - DAR C6 H15 N4 O2 C(C[C@H](C....
8 1M15 - ARG C6 H15 N4 O2 C(C[C@@H](....
9 5J99 - ARG C6 H15 N4 O2 C(C[C@@H](....
10 1P52 - DAR C6 H15 N4 O2 C(C[C@H](C....
11 1RL9 - IOM C4 H11 N3 O2 CN(CC(=O)O....
12 4GW2 - ORN C5 H12 N2 O2 C(C[C@@H](....
13 1SD0 - ARG C6 H15 N4 O2 C(C[C@@H](....
14 4GW0 - ILO C7 H15 N3 O2 CC(=N)NCCC....
15 5J9A - ARG C6 H15 N4 O2 C(C[C@@H](....
16 4GVY - CIR C6 H13 N3 O3 C(C[C@@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADP; Similar ligands found: 520
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 HEJ 0.9 1
4 A2D 0.895522 0.971831
5 AQP 0.887324 1
6 5FA 0.887324 1
7 B4P 0.884058 0.971831
8 AP5 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 AD9 0.8 0.972222
22 AGS 0.8 0.945946
23 AMP MG 0.785714 0.929577
24 CA0 0.783784 0.945205
25 ADX 0.783784 0.873418
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 KG4 0.773333 0.945205
30 45A 0.763889 0.917808
31 ABM 0.763889 0.917808
32 APC 0.763158 0.958904
33 PRX 0.763158 0.893333
34 HQG 0.7625 0.985915
35 ATF 0.759494 0.958904
36 A22 0.753086 0.985915
37 ADP BEF 0.746667 0.943662
38 ADP MG 0.746667 0.943662
39 A12 0.743243 0.958904
40 AP2 0.743243 0.958904
41 SRA 0.736111 0.918919
42 ADQ 0.73494 0.945205
43 25L 0.732558 0.985915
44 5AL 0.725 0.931507
45 8LE 0.725 0.894737
46 2A5 0.717949 0.918919
47 A1R 0.714286 0.907895
48 AU1 0.714286 0.972222
49 A3R 0.714286 0.907895
50 APC MG 0.708861 0.917808
51 ATR 0.708861 0.971429
52 PAP 0.708861 0.985714
53 ATP MG 0.708861 0.943662
54 ADP PO3 0.708861 0.943662
55 8LH 0.707317 0.906667
56 SRP 0.707317 0.906667
57 7D3 0.706667 0.905405
58 JNT 0.705882 0.945205
59 OZV 0.702381 0.971831
60 25A 0.702381 0.971831
61 BEF ADP 0.7 0.917808
62 OAD 0.697674 0.945205
63 9X8 0.697674 0.92
64 8LQ 0.690476 0.906667
65 QA7 0.690476 0.894737
66 RBY 0.6875 0.932432
67 ADV 0.6875 0.932432
68 00A 0.686047 0.883117
69 5SV 0.682353 0.848101
70 OOB 0.682353 0.931507
71 8QN 0.682353 0.931507
72 3OD 0.681818 0.945205
73 BIS 0.681818 0.933333
74 ANP MG 0.674699 0.931507
75 VO4 ADP 0.674699 0.945205
76 ALF ADP 0.674699 0.87013
77 AMO 0.674419 0.932432
78 4AD 0.674419 0.92
79 PAJ 0.674419 0.884615
80 GAP 0.670732 0.893333
81 MAP 0.670588 0.945946
82 DLL 0.666667 0.931507
83 AHX 0.666667 0.896104
84 PTJ 0.662921 0.896104
85 V2G 0.662651 0.896104
86 KMQ 0.659341 0.932432
87 3UK 0.659091 0.918919
88 SON 0.658228 0.932432
89 LMS 0.653333 0.82716
90 B5V 0.651685 0.906667
91 WAQ 0.651685 0.883117
92 LAD 0.651685 0.860759
93 PR8 0.651685 0.85
94 7D4 0.65 0.905405
95 ITT 0.65 0.943662
96 G5P 0.648936 0.921053
97 RAB 0.647059 0.84507
98 XYA 0.647059 0.84507
99 ADN 0.647059 0.84507
100 ME8 0.644444 0.839506
101 TXA 0.644444 0.932432
102 NB8 0.644444 0.896104
103 FYA 0.644444 0.905405
104 1ZZ 0.644444 0.839506
105 6AD 0.642857 0.909091
106 ADP BMA 0.640449 0.918919
107 G3A 0.638298 0.921053
108 DAL AMP 0.632184 0.905405
109 AFH 0.631579 0.884615
110 9SN 0.630435 0.871795
111 9ZA 0.625 0.907895
112 DQV 0.625 0.958333
113 GTA 0.625 0.886076
114 9ZD 0.625 0.907895
115 FA5 0.623656 0.906667
116 B5M 0.623656 0.894737
117 B5Y 0.623656 0.894737
118 UP5 0.622449 0.92
119 CUU 0.621951 0.971831
120 NO7 0.62069 0.932432
121 JSQ 0.619048 0.945946
122 HFD 0.619048 0.945946
123 XAH 0.617021 0.839506
124 AV2 0.616279 0.917808
125 AOC 0.615385 0.821918
126 48N 0.612245 0.896104
127 4UV 0.610526 0.894737
128 NAX 0.606061 0.873418
129 DND 0.606061 0.932432
130 TXD 0.606061 0.907895
131 NAI 0.606061 0.907895
132 6V0 0.606061 0.896104
133 5N5 0.605634 0.819444
134 5AS 0.604938 0.77907
135 A4P 0.60396 0.843373
136 DAT 0.60241 0.905405
137 A2R 0.602273 0.985915
138 OMR 0.6 0.851852
139 TXE 0.6 0.907895
140 GA7 0.597938 0.906667
141 4UU 0.597938 0.894737
142 5CD 0.597222 0.805556
143 A4D 0.597222 0.819444
144 L3W 0.594059 0.932432
145 AP0 0.594059 0.896104
146 4TC 0.594059 0.896104
147 A3P 0.592593 0.971429
148 T5A 0.592233 0.841463
149 139 0.592233 0.873418
150 7D5 0.592105 0.878378
151 ATP A A A 0.589474 0.930556
152 ATP A 0.589474 0.930556
153 LAQ 0.585859 0.839506
154 MYR AMP 0.585106 0.817073
155 H1Q 0.583333 0.90411
156 F2R 0.580952 0.864198
157 YLP 0.58 0.819277
158 UPA 0.578431 0.907895
159 7DD 0.578313 0.985714
160 3AM 0.576923 0.929577
161 ADJ 0.576923 0.851852
162 NAD 0.575472 0.931507
163 COD 0.575472 0.811765
164 3AT 0.574713 0.971831
165 JB6 0.574468 0.883117
166 4UW 0.574257 0.860759
167 EP4 0.573333 0.753247
168 A2P 0.573171 0.957143
169 CNA 0.571429 0.932432
170 TYM 0.568627 0.906667
171 PPS 0.568182 0.873418
172 DTA 0.565789 0.786667
173 M2T 0.565789 0.734177
174 AR6 AR6 0.565657 0.917808
175 80F 0.564815 0.841463
176 A3D 0.564815 0.918919
177 3DH 0.564103 0.773333
178 G5A 0.563218 0.77907
179 YLB 0.563107 0.819277
180 YLC 0.563107 0.839506
181 AMP DBH 0.561224 0.893333
182 MTA 0.558442 0.773333
183 DTP 0.556818 0.905405
184 AHZ 0.554455 0.817073
185 NA7 0.553191 0.958904
186 IOT 0.552381 0.831325
187 ARG AMP 0.55 0.829268
188 ZAS 0.55 0.766234
189 7MD 0.55 0.8625
190 IMO 0.548781 0.929577
191 YLA 0.54717 0.819277
192 NAE 0.544643 0.894737
193 TAD 0.544554 0.884615
194 A5A 0.544444 0.807229
195 2AM 0.544304 0.943662
196 TSB 0.543478 0.819277
197 6RE 0.54321 0.759494
198 6MZ 0.542169 0.930556
199 AYB 0.542056 0.809524
200 NAQ 0.539823 0.871795
201 V3L 0.539326 0.971831
202 AF3 ADP 3PG 0.538462 0.8375
203 ALF ADP 3PG 0.538462 0.8375
204 SSA 0.538462 0.8
205 ZID 0.535088 0.918919
206 LPA AMP 0.533981 0.817073
207 NAD IBO 0.533333 0.917808
208 NAD TDB 0.533333 0.917808
209 VMS 0.532609 0.788235
210 54H 0.532609 0.788235
211 52H 0.532609 0.77907
212 BTX 0.53211 0.841463
213 A3N 0.53012 0.786667
214 J7C 0.53012 0.769231
215 5X8 0.528736 0.763158
216 BT5 0.527273 0.831325
217 53H 0.526882 0.77907
218 8X1 0.526882 0.752809
219 5CA 0.526882 0.8
220 ARU 0.526316 0.860759
221 EAD 0.525862 0.873418
222 RGT 0.525253 0.958904
223 OVE 0.52439 0.905405
224 S4M 0.52381 0.666667
225 7DT 0.522727 0.985714
226 DDS 0.522222 0.878378
227 GDP 0.522222 0.92
228 38V 0.521739 0.886076
229 AVV 0.521277 0.896104
230 NDE 0.521008 0.932432
231 LEU LMS 0.520833 0.730337
232 7MC 0.518868 0.841463
233 DSH 0.518072 0.725
234 MAO 0.517647 0.759036
235 LSS 0.515789 0.761364
236 DSZ 0.515789 0.8
237 NSS 0.515789 0.8
238 P5A 0.515464 0.744444
239 DZD 0.513514 0.884615
240 NWW 0.513158 0.760563
241 O02 0.511111 0.921053
242 NVA LMS 0.510417 0.752809
243 9K8 0.510204 0.714286
244 12D 0.509615 0.785714
245 YLY 0.508772 0.809524
246 M24 0.508772 0.85
247 P1H 0.508333 0.851852
248 5AD 0.506849 0.746479
249 GJV 0.505882 0.75
250 AMP NAD 0.504505 0.905405
251 4TA 0.504505 0.807229
252 NAJ PZO 0.504425 0.848101
253 D4F 0.504348 0.839506
254 KAA 0.5 0.752809
255 GSU 0.5 0.77907
256 71V 0.5 0.907895
257 7D7 0.5 0.743243
258 A3G 0.5 0.8
259 128 0.5 0.776471
260 NDC 0.5 0.871795
261 N0B 0.495726 0.819277
262 NJP 0.495495 0.945946
263 ODP 0.495495 0.909091
264 K3K 0.49505 0.802632
265 2SA 0.494624 0.932432
266 6C6 0.494505 0.881579
267 SFG 0.494382 0.75
268 0WD 0.491071 0.921053
269 LQJ 0.490196 0.917808
270 B1U 0.490196 0.736264
271 YSA 0.490196 0.77907
272 PO4 PO4 A A A A PO4 0.489796 0.902778
273 SAM 0.48913 0.690476
274 6IA 0.48913 0.8375
275 A7D 0.488636 0.776316
276 6FA 0.488 0.841463
277 FB0 0.487805 0.804598
278 NAJ PYZ 0.487179 0.807229
279 J4G 0.484848 0.92
280 A5D 0.483516 0.786667
281 IDP 0.483516 0.918919
282 SA8 0.483516 0.707317
283 PGS 0.483146 0.883117
284 MHZ 0.483146 0.697674
285 DA 0.482353 0.878378
286 NEC 0.482353 0.746667
287 D5M 0.482353 0.878378
288 NIA 0.481928 0.822785
289 Y3J 0.480519 0.726027
290 8PZ 0.480392 0.8
291 FAD 0.480315 0.851852
292 FAS 0.480315 0.851852
293 FDA 0.48 0.833333
294 N6P 0.479592 0.915493
295 GGZ 0.479167 0.825
296 SAI 0.478261 0.734177
297 SAH 0.478261 0.74359
298 NPW 0.477477 0.886076
299 NDP 0.477477 0.921053
300 AAM 0.476744 0.971429
301 AMZ 0.47561 0.916667
302 C2R 0.47561 0.90411
303 SMM 0.473684 0.686047
304 GTP 0.473684 0.92
305 NZQ 0.473214 0.909091
306 TXP 0.473214 0.921053
307 A3S 0.47191 0.810811
308 K3E 0.471154 0.792208
309 NWQ 0.46988 0.739726
310 SFD 0.46875 0.734043
311 AIR 0.468354 0.901408
312 AAT 0.468085 0.707317
313 EEM 0.468085 0.690476
314 7C5 0.466667 0.818182
315 Z5A 0.466667 0.77907
316 J7V 0.466667 0.833333
317 62F 0.465649 0.8625
318 N5O 0.465116 0.763158
319 HDV 0.463158 0.893333
320 KOY 0.462963 0.802632
321 FAY 0.462121 0.8625
322 DCA 0.461538 0.823529
323 A3T 0.461538 0.821918
324 ETB 0.461538 0.833333
325 A6D 0.46 0.722892
326 6K6 0.459184 0.930556
327 QXP 0.459184 0.785714
328 GEK 0.459184 0.7375
329 RFL 0.458647 0.821429
330 S7M 0.458333 0.690476
331 V47 0.458333 0.783784
332 NAP 0.458333 0.945205
333 4YB 0.457944 0.761364
334 CZF 0.457447 0.931507
335 TAP 0.454545 0.907895
336 N5A 0.454545 0.736842
337 FNK 0.454545 0.804598
338 WSA 0.454545 0.788235
339 COA 0.453782 0.823529
340 0T1 0.453782 0.823529
341 101 0.453488 0.878378
342 QBQ 0.452632 0.906667
343 DZ4 0.452632 0.881579
344 XNP 0.452174 0.873418
345 K2R 0.45098 0.88
346 NA0 0.45082 0.932432
347 7RP 0.448276 0.928571
348 K2W 0.447619 0.740741
349 GP3 0.446809 0.921053
350 TM1 0.446602 0.77381
351 APU 0.446429 0.894737
352 KL2 0.445783 0.837838
353 QXG 0.445545 0.776471
354 PUA 0.445378 0.884615
355 V1N 0.443396 0.917808
356 7RA 0.443182 0.957747
357 CAO 0.442623 0.795455
358 30N 0.442623 0.752688
359 COS 0.442623 0.804598
360 AMX 0.442623 0.833333
361 K38 0.442308 0.779221
362 QQY 0.44186 0.815789
363 ACK 0.44186 0.861111
364 649 0.441441 0.744444
365 R2V 0.441176 0.785714
366 0UM 0.44 0.698795
367 NHD 0.439655 0.905405
368 SCO 0.439024 0.823529
369 CMX 0.439024 0.823529
370 GCP 0.438776 0.896104
371 8BR 0.438202 0.906667
372 GNH 0.4375 0.907895
373 3AD 0.4375 0.805556
374 8Q2 0.4375 0.772727
375 O05 0.436893 0.843373
376 NVA 2AD 0.43617 0.759494
377 62X 0.435644 0.666667
378 K2H 0.435644 0.75641
379 ACO 0.435484 0.795455
380 FAM 0.435484 0.804598
381 FCX 0.435484 0.795455
382 9JJ 0.434783 0.8625
383 KY2 0.434343 0.731707
384 9GM 0.434343 0.896104
385 GNP 0.434343 0.896104
386 K3H 0.433962 0.75
387 NMX 0.433071 0.76087
388 MGP 0.43299 0.884615
389 26A 0.432099 0.763158
390 HAX 0.432 0.804598
391 K15 0.431373 0.682353
392 9BG 0.431034 0.896104
393 DG1 0.430894 0.921053
394 1DG 0.430894 0.921053
395 QQX 0.430233 0.805195
396 2VA 0.430108 0.8
397 S8M 0.43 0.759494
398 2MC 0.429688 0.769231
399 PLP AAD 0.428571 0.733333
400 6G0 0.428571 0.884615
401 3KK 0.428571 0.804598
402 P5F 0.428571 0.823529
403 NAD BBN 0.428571 0.841463
404 FYN 0.428571 0.823529
405 KGA 0.427481 0.744681
406 7L1 0.427419 0.795455
407 K2K 0.427184 0.7375
408 NX8 0.427083 0.716049
409 RMB 0.426966 0.873239
410 AS 0.426966 0.833333
411 FAI 0.426966 0.916667
412 KGJ 0.426357 0.752688
413 KYB 0.425743 0.731707
414 1RB 0.425287 0.885714
415 KGP 0.425197 0.729167
416 OXK 0.425197 0.804598
417 COK 0.425197 0.804598
418 SOP 0.425197 0.804598
419 MCD 0.425197 0.804598
420 CA6 0.425197 0.729167
421 YZS 0.425197 0.729167
422 G1R 0.424242 0.907895
423 CC5 0.423077 0.816901
424 SXZ 0.423077 0.710843
425 F2N 0.422535 0.813953
426 NAD CJ3 0.422222 0.811765
427 EO7 0.422222 0.788235
428 ANZ 0.422018 0.8
429 CMC 0.421875 0.804598
430 CO6 0.421875 0.804598
431 1VU 0.421875 0.795455
432 ZDA 0.421053 0.864865
433 GKE 0.420561 0.884615
434 GDC 0.420561 0.884615
435 GDD 0.420561 0.884615
436 NFD 0.420168 0.883117
437 GSP 0.42 0.873418
438 D3Y 0.42 0.789474
439 MC4 0.419847 0.76087
440 3D1 0.419753 0.773333
441 3L1 0.419753 0.773333
442 FA9 0.41958 0.864198
443 G 0.419355 0.906667
444 5GP 0.419355 0.906667
445 KB1 0.419048 0.698795
446 KY5 0.419048 0.725
447 SCD 0.418605 0.823529
448 CAJ 0.418605 0.804598
449 2BA 0.417582 0.915493
450 CMP 0.417582 0.901408
451 SO8 0.416667 0.789474
452 VRT 0.416667 0.769231
453 KFV 0.416667 0.736842
454 N01 0.416667 0.905405
455 1HE 0.415385 0.786517
456 3HC 0.415385 0.813953
457 BCO 0.415385 0.804598
458 MLC 0.415385 0.804598
459 IVC 0.415385 0.813953
460 A1S 0.415385 0.804598
461 NMN AMP PO4 0.415254 0.87013
462 2FA 0.414634 0.813333
463 MGO 0.414141 0.860759
464 FAJ 0.413793 0.831325
465 3NZ 0.413462 0.782051
466 KY8 0.413462 0.728395
467 Q34 0.412281 0.674419
468 LCV 0.412214 0.721649
469 COO 0.412214 0.804598
470 MCA 0.412214 0.795455
471 CAA 0.412214 0.813953
472 SO5 0.412214 0.721649
473 YE1 0.412214 0.813953
474 GAV 0.411765 0.884615
475 PRT 0.411215 0.931507
476 JLN 0.411111 0.890411
477 P2P 0.411111 0.902778
478 OZP 0.410714 0.728395
479 NWZ 0.410526 0.703704
480 ZZB 0.410256 0.77381
481 CNV FAD 0.410072 0.793103
482 YXR 0.409091 0.729167
483 2CP 0.409091 0.795455
484 YXS 0.409091 0.729167
485 SCA 0.409091 0.804598
486 SP1 0.409091 0.842105
487 RP1 0.409091 0.842105
488 103 0.409091 0.837838
489 PAX 0.408 0.829268
490 KYE 0.407407 0.714286
491 FAD NBT 0.407143 0.75
492 BYC 0.406015 0.804598
493 1GZ 0.406015 0.795455
494 IRC 0.406015 0.813953
495 CA8 0.406015 0.729167
496 3CP 0.406015 0.804598
497 COW 0.406015 0.795455
498 HGG 0.406015 0.804598
499 COF 0.406015 0.786517
500 2KQ 0.406015 0.786517
501 G2P 0.405941 0.884615
502 KXW 0.405405 0.707317
503 SLU 0.404959 0.770115
504 RBZ 0.404494 0.849315
505 1CZ 0.404412 0.795455
506 Q2P 0.403361 0.674419
507 COA FLC 0.403226 0.790698
508 FAQ 0.402985 0.804598
509 BCA 0.402985 0.795455
510 4CA 0.402985 0.795455
511 MTP 0.402439 0.730769
512 8OD 0.402062 0.945205
513 HZ2 0.401786 0.731707
514 CO7 0.401515 0.804598
515 ENQ 0.4 0.916667
516 GMV 0.4 0.896104
517 HXC 0.4 0.786517
518 G2R 0.4 0.884615
519 GRA 0.4 0.804598
520 HF7 0.4 0.893333
Ligand no: 2; Ligand: DAR; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 DAR 1 1
2 ARG 1 1
3 CIR 0.735294 0.763158
4 AAR 0.705882 0.783784
5 ILO 0.615385 0.783784
6 3AR 0.595238 0.891892
7 4JK 0.585366 0.789474
8 NMM 0.585366 0.888889
9 HAR 0.585366 0.780488
10 VUR 0.585366 0.810811
11 VIO 0.581395 0.769231
12 WT2 0.571429 0.805556
13 DA2 0.55814 0.744186
14 2YH 0.545455 0.65
15 3KJ 0.545455 0.680851
16 2MR 0.545455 0.864865
17 1KJ 0.533333 0.744186
18 JM2 0.533333 0.731707
19 NRG 0.521739 0.622642
20 RPI 0.521739 0.64
21 2YJ 0.521739 0.619048
22 API 0.515152 0.611111
23 LN6 0.510638 0.725
24 JM7 0.5 0.731707
25 ARG VAL 0.5 0.744186
26 HRG 0.5 0.941176
27 LYS ARG LYS ARG LYS ARG LYS ARG 0.5 0.848485
28 AS1 0.489796 0.8
29 D20 0.489796 0.744186
30 2KJ 0.489796 0.727273
31 ORN 0.472222 0.757576
32 JM4 0.470588 0.697674
33 JM6 0.470588 0.697674
34 JM8 0.470588 0.714286
35 MLZ 0.463415 0.65
36 ARG ASP 0.461538 0.744186
37 JM5 0.461538 0.714286
38 ARG GLU 0.45283 0.761905
39 DLY 0.447368 0.735294
40 DAB 0.441176 0.685714
41 LYS 0.435897 0.764706
42 0TF 0.428571 0.619048
43 2YG 0.42 0.619048
44 ALA ARG 0.42 0.780488
45 PG3 0.416667 0.756757
46 6CL 0.414634 0.638889
47 BEZ NLE LYS ARG OAR 0.413793 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: ADP; Similar ligands found: 65
No: Ligand Similarity coefficient
1 BMQ 1.0000
2 ADP ALF 0.9881
3 ADP AF3 0.9881
4 ADP VO4 0.9881
5 DGI 0.9763
6 GDP MG 0.9684
7 GDP BEF 0.9644
8 ALF GDP 0.9644
9 GDP ALF 0.9644
10 BEF GDP 0.9610
11 GDP AF3 0.9610
12 NYZ 0.9560
13 M7G 0.9527
14 GP2 0.9485
15 UDP 0.9410
16 G8D 0.9364
17 TYD 0.9340
18 CDP 0.9333
19 GCQ 0.9290
20 8GD 0.9252
21 CDP MG 0.9246
22 DUD 0.9233
23 YYY 0.9230
24 D4D 0.9127
25 KB7 0.9099
26 DUN 0.9081
27 TBD 0.9046
28 IMP 0.9020
29 IRP 0.8992
30 MGT 0.8986
31 FMP 0.8980
32 UDP UDP 0.8979
33 G3D 0.8938
34 UC5 0.8921
35 ALF 5GP 0.8902
36 7XL 0.8868
37 GTP MG 0.8843
38 XMP 0.8838
39 IMU 0.8829
40 MOD 0.8822
41 C8M 0.8795
42 A8M 0.8784
43 8OP 0.8777
44 DG 0.8750
45 DGP 0.8750
46 MSP 0.8735
47 G7M 0.8734
48 6MA 0.8734
49 6CG 0.8732
50 PFU 0.8701
51 FZT 0.8697
52 DBG 0.8693
53 DGT 0.8685
54 FZQ 0.8683
55 MZP 0.8680
56 93A 0.8679
57 S3N 0.8673
58 0RC 0.8661
59 TKW 0.8651
60 5FU 0.8637
61 FNU 0.8616
62 FZK 0.8607
63 UTP 0.8603
64 UP6 0.8572
65 NMN 0.8537
Ligand no: 2; Ligand: DAR; Similar ligands found: 359
No: Ligand Similarity coefficient
1 JX7 0.9853
2 MLY 0.9849
3 NPI 0.9833
4 IAR 0.9815
5 GGB 0.9766
6 EGV 0.9524
7 DHH 0.9459
8 EXY 0.9456
9 OOG 0.9441
10 E8U 0.9434
11 GVA 0.9432
12 L06 0.9425
13 M3L 0.9422
14 ABH 0.9419
15 CLT 0.9417
16 ZZU 0.9410
17 PML 0.9410
18 9YT 0.9377
19 26P 0.9374
20 ENV 0.9348
21 S2C 0.9322
22 OCA 0.9321
23 UN1 0.9308
24 6HN 0.9291
25 011 0.9286
26 NNH 0.9265
27 4TB 0.9227
28 NFA 0.9227
29 2NP 0.9219
30 SZ7 0.9219
31 M3P 0.9211
32 TYR 0.9205
33 KNA 0.9205
34 DKA 0.9205
35 4ZD 0.9204
36 LPA 0.9191
37 2OR 0.9191
38 2FM 0.9189
39 5KJ 0.9180
40 GLU 0.9179
41 5PV 0.9170
42 SLZ 0.9153
43 XI7 0.9152
44 PHE 0.9152
45 FOM 0.9151
46 HOC 0.9146
47 OYA 0.9142
48 1PS 0.9136
49 7OD 0.9129
50 AT3 0.9123
51 9J6 0.9119
52 LUQ 0.9115
53 DA3 0.9113
54 6FG 0.9113
55 PRO GLY 0.9106
56 11X 0.9103
57 AG2 0.9103
58 P81 0.9099
59 11C 0.9097
60 AHL 0.9096
61 MEQ 0.9095
62 CUW 0.9093
63 FB6 0.9093
64 DDW 0.9091
65 GLN 0.9089
66 AHN 0.9089
67 AKG 0.9088
68 NOT 0.9086
69 HIS 0.9079
70 ENO 0.9079
71 SB7 0.9078
72 HFA 0.9073
73 4DI 0.9065
74 MF3 0.9060
75 ALY 0.9060
76 O45 0.9059
77 HPP 0.9059
78 3PG 0.9057
79 LYN 0.9055
80 XRX 0.9055
81 IJ6 0.9054
82 F98 0.9052
83 2JJ 0.9045
84 GRQ 0.9041
85 LVD 0.9041
86 TEG 0.9039
87 Z70 0.9035
88 KMH 0.9034
89 AOY 0.9030
90 1HS 0.9029
91 FXY 0.9025
92 M1T 0.9025
93 LPB 0.9022
94 PBN 0.9018
95 SEP 0.9009
96 0L1 0.9008
97 7XA 0.9007
98 SB9 0.8999
99 AZM 0.8999
100 6C4 0.8998
101 HPL 0.8996
102 G14 0.8993
103 DIR 0.8992
104 SPD 0.8990
105 P93 0.8987
106 KLS 0.8985
107 G3M 0.8985
108 KPC 0.8980
109 6C5 0.8979
110 KAP 0.8978
111 3H2 0.8976
112 GGL 0.8976
113 2IT 0.8976
114 KPV 0.8975
115 GB5 0.8968
116 6XA 0.8965
117 ENW 0.8963
118 J9Y 0.8962
119 SOJ 0.8961
120 N8C 0.8960
121 GLR 0.8960
122 B3U 0.8957
123 NFZ 0.8956
124 DTY 0.8955
125 CCU 0.8953
126 HPV 0.8951
127 HGA 0.8950
128 S2G 0.8949
129 TB8 0.8947
130 RGP 0.8947
131 DNN 0.8947
132 5TO 0.8946
133 ONH 0.8946
134 G3H 0.8945
135 58X 0.8945
136 TOH 0.8942
137 BHU 0.8939
138 GGG 0.8937
139 5OY 0.8937
140 HPN 0.8936
141 DIA 0.8934
142 DXG 0.8934
143 HSA 0.8932
144 KPA 0.8931
145 650 0.8928
146 3YP 0.8924
147 G3P 0.8922
148 OC9 0.8922
149 6C9 0.8921
150 64Z 0.8920
151 6MW 0.8919
152 3GZ 0.8918
153 5LD 0.8914
154 XRS 0.8913
155 3OM 0.8911
156 3OL 0.8911
157 EN1 0.8911
158 XOG 0.8911
159 CXP 0.8904
160 7UC 0.8901
161 GPF 0.8900
162 GPJ 0.8900
163 7C3 0.8899
164 OGA 0.8898
165 IVL 0.8896
166 PFF 0.8893
167 2FX 0.8893
168 GVM 0.8889
169 ONL 0.8888
170 SHI 0.8886
171 N9J 0.8883
172 HMS 0.8883
173 8SZ 0.8882
174 LZ5 0.8875
175 GLY GLY GLY 0.8874
176 A51 0.8870
177 DZA 0.8870
178 DEZ 0.8870
179 7BC 0.8870
180 1BN 0.8865
181 NMH 0.8864
182 OJD 0.8861
183 KYN 0.8861
184 DMA 0.8861
185 DXP 0.8858
186 S2P 0.8856
187 ODI 0.8855
188 TZP 0.8853
189 ODK 0.8853
190 DHM 0.8852
191 9ON 0.8852
192 13P 0.8851
193 N6C 0.8851
194 DGL 0.8850
195 MES 0.8848
196 FK8 0.8846
197 M6H 0.8842
198 YIE 0.8841
199 6C8 0.8837
200 T03 0.8836
201 HLP 0.8836
202 S0F 0.8836
203 P58 0.8834
204 HXY 0.8834
205 DER 0.8831
206 PO6 0.8831
207 8GL 0.8830
208 PA5 0.8829
209 BZQ 0.8824
210 1X4 0.8823
211 LX1 0.8822
212 CCD 0.8820
213 IYR 0.8818
214 K6V 0.8818
215 Q06 0.8817
216 1H1 0.8815
217 PMV 0.8815
218 7O4 0.8814
219 B40 0.8813
220 HJD 0.8813
221 848 0.8812
222 NWH 0.8811
223 PC 0.8809
224 KDG 0.8809
225 MHN 0.8807
226 FHV 0.8806
227 TX4 0.8804
228 DPN 0.8804
229 DAH 0.8804
230 I38 0.8803
231 LL2 0.8802
232 GZ2 0.8799
233 RTK 0.8796
234 129 0.8795
235 4TP 0.8790
236 E79 0.8789
237 CHH 0.8787
238 IPE 0.8787
239 PPY 0.8786
240 PGH 0.8786
241 2J3 0.8786
242 R10 0.8785
243 E4P 0.8784
244 GP9 0.8784
245 EQA 0.8784
246 4YZ 0.8781
247 TIH 0.8778
248 TZM 0.8776
249 JF5 0.8775
250 MHO 0.8775
251 QFJ 0.8774
252 ZZA 0.8773
253 0NX 0.8772
254 GAE 0.8770
255 1GP 0.8770
256 HIC 0.8769
257 5DL 0.8768
258 S8V 0.8767
259 ACA 0.8765
260 RQD 0.8762
261 KQY 0.8759
262 DAL DAL 0.8759
263 C82 0.8755
264 TYC 0.8754
265 4BF 0.8754
266 DHI 0.8752
267 0A1 0.8751
268 56D 0.8750
269 A5P 0.8750
270 J4K 0.8750
271 37E 0.8749
272 RA7 0.8749
273 SHV 0.8748
274 3IP 0.8747
275 DGN 0.8746
276 Q9Z 0.8742
277 SYM 0.8739
278 R5P 0.8739
279 HJH 0.8737
280 PRA 0.8734
281 RP3 0.8734
282 D4G 0.8733
283 68B 0.8733
284 HX8 0.8732
285 IP8 0.8731
286 HL6 0.8730
287 TPM 0.8729
288 3VQ 0.8728
289 GUA 0.8728
290 4FP 0.8728
291 ATX 0.8727
292 HL4 0.8727
293 152 0.8727
294 2HG 0.8726
295 DX5 0.8726
296 EOU 0.8722
297 2FT 0.8722
298 MVH 0.8720
299 PSE 0.8715
300 YOF 0.8713
301 4CF 0.8712
302 GO2 0.8711
303 MD6 0.8707
304 ALA ALA 0.8703
305 C53 0.8702
306 JPQ 0.8699
307 1YO 0.8695
308 GNW 0.8694
309 MMS 0.8691
310 DYT 0.8685
311 22F 0.8679
312 3S5 0.8679
313 IPR 0.8672
314 SSB 0.8671
315 6J5 0.8667
316 BNF 0.8661
317 3CX 0.8657
318 GOE 0.8655
319 AFS 0.8652
320 D2G 0.8651
321 NM2 0.8650
322 OJM 0.8650
323 D10 0.8649
324 0A9 0.8648
325 EIP 0.8643
326 N2Y 0.8640
327 GCO 0.8639
328 9GB 0.8634
329 ISA 0.8634
330 AE3 0.8630
331 HPO 0.8626
332 CCE 0.8622
333 F90 0.8616
334 5XB 0.8609
335 OCT 0.8609
336 TYE 0.8608
337 RES 0.8607
338 3XH 0.8604
339 IPO 0.8604
340 Y4L 0.8600
341 EQW 0.8600
342 R2P 0.8599
343 9VQ 0.8597
344 DED 0.8596
345 B3M 0.8594
346 3QO 0.8593
347 ABF 0.8587
348 NK5 0.8584
349 9C2 0.8582
350 MAH 0.8581
351 0XR 0.8575
352 4LV 0.8569
353 OEG 0.8564
354 DST 0.8561
355 NSB 0.8559
356 K6H 0.8552
357 LXP 0.8544
358 GLY GLY 0.8537
359 0ON 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M15; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1m15.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1M15; Ligand: ARG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1m15.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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