Receptor
PDB id Resolution Class Description Source Keywords
4GVY 2.09 Å EC: 2.7.3.3 CRYSTAL STRUCTURE OF ARGININE KINASE IN COMPLEX WITH L-CITRU MGADP LIMULUS POLYPHEMUS ARGININE KINASE PHOSPHAGEN KINASE TRANSFERASE TRANSITION ANALOG KINASE
Ref.: CRYSTAL STRUCTURES OF ARGININE KINASE IN COMPLEX WI NITRATE, AND VARIOUS PHOSPHAGEN ANALOGS. BIOCHEM.BIOPHYS.RES.COMMUN. V. 427 212 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:402;
 Valid;
 none;
 submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
CIR A:403;
 Valid;
 none;
 submit data
175.186 C6 H13 N3 O3 C(C[C...
MG A:401;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
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: CIR; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 CIR 1 1
2 ARG 0.735294 0.763158
3 DAR 0.735294 0.763158
4 ILO 0.631579 0.675
5 NMM 0.6 0.725
6 VUR 0.6 0.7
7 4JK 0.6 0.725
8 ONH 0.6 0.619048
9 HAR 0.6 0.681818
10 WT2 0.585366 0.783784
11 3AR 0.571429 0.690476
12 DA2 0.571429 0.617021
13 PAO 0.571429 0.615385
14 2MR 0.55814 0.707317
15 2YH 0.55814 0.810811
16 3KJ 0.55814 0.6
17 VIO 0.55814 0.627907
18 1KJ 0.545455 0.652174
19 JM2 0.545455 0.636364
20 AAR 0.540541 0.675
21 2YJ 0.533333 0.769231
22 RPI 0.533333 0.627451
23 API 0.53125 0.685714
24 LN6 0.521739 0.627907
25 ALY 0.512195 0.74359
26 HRG 0.512195 0.763158
27 JM7 0.510638 0.636364
28 JM8 0.510204 0.622222
29 AS1 0.5 0.738095
30 2KJ 0.5 0.638298
31 D20 0.5 0.652174
32 OLN 0.488372 0.894737
33 ORN 0.485714 0.735294
34 JM4 0.48 0.608696
35 JM6 0.48 0.608696
36 MLZ 0.475 0.634146
37 JM5 0.470588 0.622222
38 UN1 0.459459 0.638889
39 11C 0.459459 0.638889
40 DLY 0.459459 0.714286
41 LYS 0.447368 0.694444
42 DHH 0.447368 0.621622
43 0TF 0.4375 0.769231
44 9YT 0.435897 0.7
45 NPI 0.435897 0.621622
46 LBY 0.428571 0.688889
47 2YG 0.428571 0.769231
48 6CL 0.425 0.666667
49 5CT 0.416667 0.658537
50 HSE 0.411765 0.605263
51 DAB 0.411765 0.666667
52 HCS 0.4 0.611111
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: CIR; Similar ligands found: 336
No: Ligand Similarity coefficient
1 TRP 1.0000
2 MLY 0.9957
3 IAR 0.9772
4 GGB 0.9732
5 6HN 0.9628
6 26P 0.9620
7 M3L 0.9583
8 EXY 0.9578
9 JX7 0.9556
10 EGV 0.9504
11 ZZU 0.9478
12 PML 0.9450
13 M3P 0.9445
14 AHL 0.9437
15 GVA 0.9399
16 ABH 0.9394
17 FB6 0.9385
18 M1T 0.9370
19 E8U 0.9364
20 NOT 0.9352
21 LPB 0.9326
22 S2C 0.9325
23 NNH 0.9314
24 ENW 0.9284
25 4TB 0.9282
26 L06 0.9275
27 TEG 0.9253
28 4DI 0.9233
29 HC4 0.9221
30 2OR 0.9211
31 DHC 0.9208
32 LYN 0.9207
33 2NP 0.9204
34 2FM 0.9187
35 DDW 0.9181
36 XI7 0.9176
37 OCA 0.9165
38 64Z 0.9154
39 MF3 0.9153
40 KNA 0.9142
41 LPA 0.9135
42 FXY 0.9132
43 ENV 0.9127
44 6C4 0.9115
45 OJD 0.9115
46 XRX 0.9107
47 SB7 0.9107
48 SLZ 0.9106
49 P81 0.9098
50 OOG 0.9098
51 011 0.9082
52 ENO 0.9080
53 Z70 0.9075
54 5AB 0.9075
55 HCI 0.9069
56 DXG 0.9062
57 1HS 0.9061
58 HPP 0.9061
59 RGP 0.9056
60 0L1 0.9054
61 58X 0.9051
62 GB5 0.9049
63 AZM 0.9044
64 F90 0.9044
65 LUQ 0.9042
66 HGA 0.9040
67 7XA 0.9038
68 NFZ 0.9038
69 O45 0.9037
70 1PS 0.9035
71 6FG 0.9034
72 J9Y 0.9033
73 EYV 0.9029
74 KAP 0.9026
75 DLT 0.9024
76 4FE 0.9022
77 2JJ 0.9019
78 DDK 0.9015
79 G14 0.9015
80 AOY 0.9007
81 HIS 0.9007
82 IJ6 0.9004
83 PBA 0.8997
84 F98 0.8996
85 CLT 0.8995
86 DKA 0.8995
87 PAU 0.8992
88 7OD 0.8990
89 N8C 0.8986
90 6XA 0.8979
91 DNN 0.8977
92 ODI 0.8976
93 KPC 0.8973
94 4ZD 0.8971
95 G3M 0.8970
96 AHN 0.8968
97 9J6 0.8967
98 TCA 0.8965
99 XOG 0.8964
100 5KJ 0.8964
101 7BC 0.8962
102 DIR 0.8958
103 OC9 0.8957
104 A51 0.8951
105 TZM 0.8949
106 FER 0.8943
107 LZ5 0.8942
108 IVL 0.8940
109 GLY GLY GLY 0.8940
110 TZP 0.8939
111 PBN 0.8938
112 P93 0.8937
113 37E 0.8931
114 GRQ 0.8928
115 ODK 0.8926
116 CXP 0.8925
117 PA5 0.8923
118 Q06 0.8920
119 11X 0.8919
120 GGG 0.8918
121 6MW 0.8917
122 PMV 0.8915
123 TB8 0.8913
124 5OY 0.8910
125 E79 0.8910
126 PRO GLY 0.8910
127 KDG 0.8908
128 M5P 0.8908
129 6C8 0.8907
130 QH3 0.8907
131 B3U 0.8903
132 492 0.8902
133 R10 0.8902
134 BCH 0.8901
135 8SZ 0.8901
136 3YP 0.8899
137 LXP 0.8898
138 5LD 0.8897
139 5PV 0.8896
140 6C9 0.8896
141 5DL 0.8895
142 CUW 0.8892
143 P80 0.8889
144 7C3 0.8888
145 MHN 0.8888
146 DZA 0.8888
147 5DS 0.8887
148 7UC 0.8886
149 DEZ 0.8882
150 TYR 0.8880
151 HIC 0.8876
152 3H2 0.8876
153 7O4 0.8873
154 2J3 0.8870
155 3GZ 0.8869
156 HPL 0.8869
157 FOM 0.8869
158 GLR 0.8869
159 5SP 0.8865
160 EYJ 0.8864
161 SPD 0.8859
162 6C5 0.8857
163 5TO 0.8856
164 QFJ 0.8854
165 4TP 0.8853
166 ATX 0.8851
167 AKG 0.8851
168 I2E 0.8849
169 BHU 0.8847
170 3PG 0.8845
171 3QO 0.8845
172 D5X 0.8843
173 FHV 0.8843
174 TPM 0.8841
175 DTY 0.8841
176 S8V 0.8839
177 NSD 0.8838
178 KLS 0.8838
179 YIE 0.8837
180 XRS 0.8836
181 LVD 0.8833
182 IPE 0.8833
183 NMH 0.8829
184 OYA 0.8828
185 DXP 0.8823
186 SEP 0.8822
187 7MW 0.8820
188 6J5 0.8820
189 PHE 0.8809
190 3OL 0.8809
191 D4G 0.8806
192 PPY 0.8802
193 XIZ 0.8801
194 M6H 0.8801
195 IP8 0.8800
196 HLP 0.8799
197 SSB 0.8796
198 GAE 0.8795
199 DPN 0.8793
200 N6C 0.8791
201 HPN 0.8790
202 1X4 0.8790
203 4BX 0.8790
204 3VQ 0.8787
205 J0Z 0.8787
206 DAH 0.8786
207 AT3 0.8785
208 R5P 0.8785
209 DER 0.8784
210 0NX 0.8782
211 9GB 0.8781
212 3CX 0.8779
213 HL4 0.8779
214 68B 0.8779
215 KPV 0.8774
216 9VQ 0.8774
217 LL2 0.8768
218 NWH 0.8766
219 YIP 0.8762
220 CHH 0.8760
221 GLN 0.8759
222 AG2 0.8759
223 FUD 0.8758
224 HJD 0.8756
225 KQY 0.8755
226 HFA 0.8755
227 GO2 0.8754
228 SB9 0.8753
229 A5P 0.8752
230 Q9Z 0.8750
231 XCG 0.8750
232 ACA 0.8748
233 JZA 0.8745
234 MVH 0.8744
235 GCO 0.8743
236 N9J 0.8742
237 GPJ 0.8742
238 S0W 0.8741
239 NFA 0.8737
240 TIH 0.8734
241 848 0.8732
242 6Q3 0.8725
243 E4P 0.8725
244 RLG 0.8723
245 SZ7 0.8721
246 QBM 0.8720
247 3IP 0.8720
248 RA7 0.8720
249 F6R 0.8719
250 8CV 0.8714
251 LGT 0.8711
252 1L5 0.8710
253 RES 0.8710
254 GLO 0.8708
255 GJK 0.8707
256 PAN 0.8705
257 GZ2 0.8702
258 650 0.8701
259 TOH 0.8700
260 3XH 0.8699
261 NF3 0.8699
262 VFG 0.8696
263 37Z 0.8695
264 EOU 0.8691
265 PC 0.8690
266 DHM 0.8686
267 TYC 0.8686
268 BL0 0.8685
269 SSC 0.8684
270 SHV 0.8682
271 H35 0.8682
272 6ZX 0.8681
273 HSA 0.8680
274 FK8 0.8678
275 TX4 0.8676
276 DX5 0.8672
277 SNR 0.8670
278 G3P 0.8670
279 1H1 0.8669
280 S2P 0.8669
281 HE8 0.8669
282 EN1 0.8663
283 CIY 0.8661
284 JF5 0.8658
285 RP5 0.8658
286 GPF 0.8655
287 3PO 0.8653
288 47V 0.8652
289 PO6 0.8650
290 CCU 0.8648
291 STX 0.8648
292 MES 0.8648
293 R2P 0.8646
294 HG3 0.8645
295 GNW 0.8641
296 JPQ 0.8641
297 HPO 0.8639
298 9C2 0.8636
299 YOF 0.8634
300 RP3 0.8634
301 HSX 0.8630
302 5XA 0.8629
303 EFF 0.8627
304 J4K 0.8625
305 PFF 0.8622
306 C82 0.8618
307 6HO 0.8614
308 SOJ 0.8612
309 SNO 0.8612
310 4CF 0.8611
311 3CR 0.8609
312 2UZ 0.8606
313 ZIP 0.8606
314 DGL 0.8603
315 L14 0.8600
316 S8G 0.8600
317 FZM 0.8591
318 ABF 0.8591
319 Z13 0.8591
320 T03 0.8588
321 4FP 0.8586
322 ALA ALA 0.8584
323 K6V 0.8580
324 N7I 0.8579
325 S7D 0.8579
326 G3H 0.8576
327 13P 0.8576
328 BSA 0.8576
329 S0F 0.8572
330 4XF 0.8571
331 IPR 0.8567
332 GUA 0.8557
333 OHJ 0.8547
334 55D 0.8529
335 GP9 0.8526
336 9ON 0.8516
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
APoc FAQ
Feedback