Receptor
PDB id Resolution Class Description Source Keywords
2JI8 2.15 Å EC: 4.1.1.8 X-RAY STRUCTURE OF OXALYL-COA DECARBOXYLASE IN COMPLEX WITH FORMYL-COA OXALOBACTER FORMIGENES OXALATE DEGRADATION THIAMINE PYROPHOSPHATE NON- OXIDATIVE DECARBOXYLASE LYASE FLAVOPROTEIN DECARBOXYLASE PRODUCT THIAMIN DIPHOSPHATE-DEPENDENT
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS OF OXALYL-COA DECARBOXYL INSIGHTS INTO CATALYSIS BY NONOXIDATIVE THDP-DEPEND DECARBOXYLASES STRUCTURE V. 15 853 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:1568;
B:1565;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
FYN A:1569;
B:1566;
Valid;
Valid;
none;
none;
submit data
795.544 C22 H36 N7 O17 P3 S CC(C)...
MG A:1567;
B:1564;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PGE A:1570;
B:1567;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
TPP A:1566;
B:1563;
Valid;
Valid;
none;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C31 1.73 Å EC: 4.1.1.8 CRYSTAL STRUCTURE OF OXALYL-COA DECARBOXYLASE IN COMPLEX WITH THE COFACTOR DERIVATIVE THIAMIN-2-THIAZOLONE D IPHOSPHATE AND ADENOSINE DIPHOSPHATE OXALOBACTER FORMIGENES OXALYL-COA DECARBOXYLASE OXALATE THIAMIN DIPHOSPHATE FLAVOPROTEIN LYASE THIAMINE PYROPHOSPHATE
Ref.: STRUCTURAL BASIS FOR ACTIVATION OF THE THIAMIN DIPHOSPHATE-DEPENDENT ENZYME OXALYL-COA DECARBOXYLASE BY ADENOSINE DIPHOSPHATE. J.BIOL.CHEM. V. 280 41645 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JI7 - OXT C34 H55 N11 O24 P5 S2 Cc1c(sc([n....
2 2JI9 - TPW C13 H19 N3 O7 P2 S Cc1c(csc1C....
3 2JI6 - OXK C23 H36 N7 O19 P3 S CC(C)(CO[P....
4 2JIB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2C31 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
6 2JI8 - FYN C22 H36 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q29 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 2Q28 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q27 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 2JI7 - OXT C34 H55 N11 O24 P5 S2 Cc1c(sc([n....
5 2JI9 - TPW C13 H19 N3 O7 P2 S Cc1c(csc1C....
6 2JI6 - OXK C23 H36 N7 O19 P3 S CC(C)(CO[P....
7 2JIB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2C31 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 2JI8 - FYN C22 H36 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q29 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 2Q28 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q27 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
4 2JI7 - OXT C34 H55 N11 O24 P5 S2 Cc1c(sc([n....
5 2JI9 - TPW C13 H19 N3 O7 P2 S Cc1c(csc1C....
6 2JI6 - OXK C23 H36 N7 O19 P3 S CC(C)(CO[P....
7 2JIB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
8 2C31 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 2JI8 - FYN C22 H36 N7 O17 P3 S CC(C)(CO[P....
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: FYN; Similar ligands found: 194
No: Ligand ECFP6 Tc MDL keys Tc
1 FYN 1 1
2 CAO 0.883333 0.965909
3 COS 0.883333 0.977012
4 ACO 0.868852 0.965909
5 3KK 0.854839 0.977012
6 COK 0.848 0.977012
7 OXK 0.848 0.977012
8 SOP 0.848 0.977012
9 0T1 0.842975 0.976744
10 COA 0.842975 1
11 IVC 0.84252 0.988372
12 DCA 0.841667 0.954023
13 CMC 0.84127 0.977012
14 1VU 0.84127 0.965909
15 CO6 0.84127 0.977012
16 30N 0.837398 0.913979
17 COO 0.835938 0.977012
18 2MC 0.834646 0.934066
19 2CP 0.829457 0.965909
20 1HE 0.828125 0.955056
21 A1S 0.828125 0.977012
22 3HC 0.828125 0.988372
23 MLC 0.828125 0.977012
24 BCO 0.828125 0.977012
25 ETB 0.826446 0.920455
26 1GZ 0.823077 0.965909
27 HGG 0.823077 0.977012
28 AMX 0.822581 0.988235
29 MCA 0.821705 0.965909
30 CAA 0.821705 0.988372
31 CMX 0.816 0.976744
32 SCO 0.816 0.976744
33 YXR 0.815385 0.885417
34 SCA 0.815385 0.977012
35 MC4 0.815385 0.923913
36 YXS 0.815385 0.885417
37 FCX 0.809524 0.94382
38 FAM 0.809524 0.954545
39 COW 0.80916 0.965909
40 2KQ 0.80916 0.955056
41 IRC 0.80916 0.988372
42 KFV 0.80916 0.894737
43 COF 0.80916 0.955056
44 BYC 0.80916 0.977012
45 3CP 0.80916 0.977012
46 HAX 0.80315 0.954545
47 4CA 0.80303 0.965909
48 FAQ 0.80303 0.977012
49 BCA 0.80303 0.965909
50 HXC 0.796992 0.955056
51 GRA 0.796992 0.977012
52 SCD 0.792308 0.976744
53 TGC 0.791045 0.965909
54 CA6 0.790698 0.885417
55 KGP 0.790698 0.885417
56 YZS 0.790698 0.885417
57 MCD 0.790698 0.954545
58 0ET 0.786765 0.955056
59 01A 0.786765 0.934066
60 CO8 0.785185 0.955056
61 1CZ 0.785185 0.965909
62 CIC 0.785185 0.977012
63 2NE 0.785185 0.955056
64 NMX 0.784615 0.903226
65 WCA 0.781022 0.955056
66 ST9 0.779412 0.955056
67 MFK 0.779412 0.955056
68 5F9 0.779412 0.955056
69 0FQ 0.779412 0.977012
70 DCC 0.779412 0.955056
71 MYA 0.779412 0.955056
72 4CO 0.779412 0.965909
73 UCC 0.779412 0.955056
74 CAJ 0.778626 0.954545
75 HDC 0.775362 0.955056
76 KGJ 0.772727 0.893617
77 CS8 0.768116 0.944444
78 1CV 0.768116 0.977012
79 SO5 0.766917 0.876289
80 YE1 0.766917 0.965517
81 LCV 0.766917 0.876289
82 DAK 0.764286 0.944444
83 4KX 0.76259 0.944444
84 NHM 0.76259 0.955056
85 UOQ 0.76259 0.955056
86 NHW 0.76259 0.955056
87 8Z2 0.758865 0.944444
88 MRS 0.757143 0.955056
89 HFQ 0.757143 0.955056
90 MRR 0.757143 0.955056
91 KGA 0.755556 0.884211
92 CA8 0.755556 0.885417
93 J5H 0.751773 0.977012
94 YNC 0.751773 0.965909
95 NHQ 0.748252 0.988372
96 1HA 0.737931 0.955056
97 CCQ 0.733813 0.934066
98 S0N 0.733813 0.954545
99 COT 0.727891 0.977012
100 01K 0.721088 0.977012
101 CA3 0.718121 0.977012
102 F8G 0.716216 0.913979
103 7L1 0.706767 0.965909
104 CA5 0.694805 0.934066
105 CO7 0.690647 0.977012
106 RMW 0.683871 0.955056
107 COD 0.682171 0.988235
108 93P 0.679487 0.965909
109 UCA 0.679487 0.955056
110 N9V 0.673611 0.922222
111 93M 0.658385 0.965909
112 COA FLC 0.635036 0.965116
113 BUA COA 0.631944 0.943182
114 OXT 0.627219 0.913979
115 5TW 0.619883 0.913979
116 4BN 0.619883 0.913979
117 6NA COA 0.610738 0.922222
118 HMG 0.606667 0.943182
119 JBT 0.602273 0.894737
120 EO3 COA 0.598684 0.922222
121 DCR COA 0.598684 0.922222
122 DKA COA 0.598684 0.922222
123 X90 COA 0.598684 0.922222
124 PLM COA 0.598684 0.922222
125 MYR COA 0.598684 0.922222
126 DAO COA 0.598684 0.922222
127 BSJ 0.596491 0.944444
128 PAP 0.567797 0.811765
129 ASP ASP ASP ILE NH2 CMC 0.560241 0.932584
130 A3P 0.516949 0.8
131 PPS 0.516129 0.752688
132 ACE SER ASP ALY THR NH2 COA 0.513812 0.932584
133 RFC 0.506098 0.955056
134 SFC 0.506098 0.955056
135 MET VAL ASN ALA CMC 0.502762 0.932584
136 0WD 0.496552 0.788889
137 5AD NJS 0.482558 0.913043
138 ACE MET LEU GLY PRO NH2 COA 0.476684 0.932584
139 PTJ 0.455882 0.872093
140 3AM 0.453782 0.788235
141 A22 0.443609 0.813953
142 PUA 0.441558 0.820225
143 A2D 0.439024 0.802326
144 PAJ 0.437037 0.883721
145 HQG 0.43609 0.813953
146 3OD 0.434783 0.825581
147 ATR 0.434109 0.8
148 AGS 0.434109 0.806818
149 9BG 0.430464 0.788889
150 UBG 0.429412 0.844444
151 ADP 0.428571 0.823529
152 2A5 0.426357 0.847059
153 A2R 0.425373 0.813953
154 48N 0.424658 0.808989
155 8LE 0.424242 0.848837
156 BA3 0.420635 0.802326
157 NA7 0.42029 0.858824
158 OAD 0.42029 0.825581
159 ATP 0.418605 0.823529
160 HEJ 0.418605 0.823529
161 AP5 0.417323 0.802326
162 B4P 0.417323 0.802326
163 5FA 0.415385 0.823529
164 AR6 0.415385 0.802326
165 AQP 0.415385 0.823529
166 APR 0.415385 0.802326
167 AN2 0.414062 0.813953
168 AT4 0.414062 0.816092
169 APU 0.413333 0.786517
170 JNT 0.413043 0.847059
171 QA7 0.411765 0.848837
172 F2R 0.411765 0.865169
173 8LQ 0.411765 0.837209
174 M33 0.410853 0.813953
175 9X8 0.410072 0.806818
176 SRP 0.407407 0.837209
177 YLB 0.406667 0.908046
178 ANP 0.406015 0.804598
179 ADQ 0.405797 0.804598
180 ATP A A A 0.405594 0.770115
181 ATP A 0.405594 0.770115
182 YLP 0.405405 0.886364
183 FYA 0.404255 0.813953
184 ME8 0.404255 0.842697
185 PAX 0.403727 0.793478
186 5AL 0.402985 0.813953
187 00A 0.402878 0.758242
188 NJP 0.402597 0.806818
189 7D3 0.401575 0.793103
190 AD9 0.401515 0.804598
191 25L 0.401408 0.813953
192 7D4 0.4 0.793103
193 CA0 0.4 0.804598
194 ATF 0.4 0.795455
Ligand no: 3; Ligand: TPP; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 NDQ 0.769231 0.909091
6 TMV 0.769231 0.958333
7 2TP 0.725 0.932432
8 VNP 0.721519 0.958904
9 VIB 0.621622 0.75
10 PYI 0.581395 0.887324
11 HTL 0.566667 0.958904
12 TDW 0.566667 0.972222
13 AUJ 0.55914 0.921053
14 N1T 0.556818 0.985714
15 FTP 0.551724 0.835616
16 THV 0.548387 0.958904
17 TPW 0.546512 0.9
18 WWF 0.542553 0.933333
19 TD6 0.540816 0.921053
20 THY 0.536842 0.945946
21 TOG 0.536082 0.921053
22 TDL 0.53125 0.897436
23 THW 0.530612 0.958904
24 TD9 0.53 0.921053
25 TD8 0.53 0.921053
26 TDK 0.525773 0.921053
27 D7K 0.490566 0.909091
28 R1T 0.489362 0.887324
29 S1T 0.489362 0.887324
30 TPU 0.483146 0.842105
31 5SR 0.479167 0.945205
32 T6F 0.476636 0.897436
33 T5X 0.476636 0.897436
34 1U0 0.474227 0.84
35 8PA 0.459459 0.945946
36 8EO 0.457447 0.92
37 8FL 0.457447 0.894737
38 TZD 0.451613 0.883117
39 O2T 0.45098 0.909091
40 TDM 0.443299 0.894737
41 8EL 0.442105 0.894737
42 G8G 0.44086 0.805195
43 TDN 0.415842 0.871795
44 THD 0.411765 0.839506
45 8N9 0.411765 0.839506
46 MP5 0.407895 0.676056
47 TD7 0.40566 0.85
48 DPX 0.4 0.734177
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: FYN; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 3; Ligand: TPP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 8EF 0.9955
2 TP9 0.9752
3 HTD 0.9623
4 HE3 0.9027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C31; Ligand: TZD; 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: 2c31.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2C31; Ligand: TZD; 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: 2c31.bio1) has 72 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2C31; 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: 3) in the query (biounit: 2c31.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2C31; 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: 4) in the query (biounit: 2c31.bio1) has 71 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2C31; 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: 5) in the query (biounit: 2c31.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2C31; 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: 6) in the query (biounit: 2c31.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2C31; Ligand: TZD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2c31.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2C31; Ligand: TZD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2c31.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
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