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
Ligand no: 1; Ligand: ADP; Similar ligands found: 486
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 HEJ 0.9 1
3 ATP 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 AT4 0.84507 0.958904
11 AN2 0.84507 0.985915
12 M33 0.833333 0.958333
13 ACQ 0.826667 0.972222
14 AMP 0.823529 0.971429
15 A 0.823529 0.971429
16 ACP 0.821918 0.972222
17 6YZ 0.818182 0.972222
18 AR6 0.810811 0.971831
19 APR 0.810811 0.971831
20 ANP 0.802632 0.972222
21 AD9 0.8 0.972222
22 AGS 0.8 0.945946
23 SAP 0.8 0.945946
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 T99 0.779221 0.958904
27 TAT 0.779221 0.958904
28 KG4 0.773333 0.945205
29 50T 0.773333 0.958333
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 MG 0.746667 0.943662
38 A12 0.743243 0.958904
39 AP2 0.743243 0.958904
40 SRA 0.736111 0.918919
41 ADQ 0.73494 0.945205
42 25L 0.732558 0.985915
43 8LE 0.725 0.894737
44 5AL 0.725 0.931507
45 2A5 0.717949 0.918919
46 AU1 0.714286 0.972222
47 A1R 0.714286 0.907895
48 A3R 0.714286 0.907895
49 APC MG 0.708861 0.917808
50 ATR 0.708861 0.971429
51 PAP 0.708861 0.985714
52 ATP MG 0.708861 0.943662
53 ADP PO3 0.708861 0.943662
54 8LH 0.707317 0.906667
55 SRP 0.707317 0.906667
56 7D3 0.706667 0.905405
57 25A 0.702381 0.971831
58 OZV 0.702381 0.971831
59 OAD 0.697674 0.945205
60 9X8 0.697674 0.92
61 8LQ 0.690476 0.906667
62 RBY 0.6875 0.932432
63 ADV 0.6875 0.932432
64 00A 0.686047 0.883117
65 5SV 0.682353 0.848101
66 OOB 0.682353 0.931507
67 8QN 0.682353 0.931507
68 BIS 0.681818 0.933333
69 3OD 0.681818 0.945205
70 ALF ADP 0.674699 0.87013
71 ADP ALF 0.674699 0.87013
72 AMO 0.674419 0.932432
73 PAJ 0.674419 0.884615
74 4AD 0.674419 0.92
75 GAP 0.670732 0.893333
76 MAP 0.670588 0.945946
77 AHX 0.666667 0.896104
78 VO4 ADP 0.666667 0.931507
79 ADP VO4 0.666667 0.931507
80 DLL 0.666667 0.931507
81 PTJ 0.662921 0.896104
82 3UK 0.659091 0.918919
83 SON 0.658228 0.932432
84 LMS 0.653333 0.82716
85 PR8 0.651685 0.85
86 LAD 0.651685 0.860759
87 B5V 0.651685 0.906667
88 WAQ 0.651685 0.883117
89 7D4 0.65 0.905405
90 ITT 0.65 0.943662
91 G5P 0.648936 0.921053
92 XYA 0.647059 0.84507
93 ADN 0.647059 0.84507
94 RAB 0.647059 0.84507
95 1ZZ 0.644444 0.839506
96 ME8 0.644444 0.839506
97 FYA 0.644444 0.905405
98 TXA 0.644444 0.932432
99 NB8 0.644444 0.896104
100 6AD 0.642857 0.909091
101 ADP BMA 0.640449 0.918919
102 G3A 0.638298 0.921053
103 DAL AMP 0.632184 0.905405
104 AFH 0.631579 0.884615
105 9SN 0.630435 0.871795
106 GTA 0.625 0.886076
107 9ZA 0.625 0.907895
108 DQV 0.625 0.958333
109 9ZD 0.625 0.907895
110 FA5 0.623656 0.906667
111 B5M 0.623656 0.894737
112 YAP 0.623656 0.894737
113 B5Y 0.623656 0.894737
114 UP5 0.622449 0.92
115 NO7 0.62069 0.932432
116 JSQ 0.619048 0.945946
117 HFD 0.619048 0.945946
118 XAH 0.617021 0.839506
119 AV2 0.616279 0.917808
120 AOC 0.615385 0.821918
121 48N 0.612245 0.896104
122 4UV 0.610526 0.894737
123 TXD 0.606061 0.907895
124 DND 0.606061 0.932432
125 NAX 0.606061 0.873418
126 6V0 0.606061 0.896104
127 NXX 0.606061 0.932432
128 NAI 0.606061 0.907895
129 5N5 0.605634 0.819444
130 5AS 0.604938 0.77907
131 A4P 0.60396 0.843373
132 DAT 0.60241 0.905405
133 A2R 0.602273 0.985915
134 OMR 0.6 0.851852
135 TXE 0.6 0.907895
136 GA7 0.597938 0.906667
137 4UU 0.597938 0.894737
138 A A 0.597826 0.944444
139 A4D 0.597222 0.819444
140 5CD 0.597222 0.805556
141 4TC 0.594059 0.896104
142 AP0 0.594059 0.896104
143 A3P 0.592593 0.971429
144 T5A 0.592233 0.841463
145 139 0.592233 0.873418
146 7D5 0.592105 0.878378
147 ATP A 0.589474 0.930556
148 ATP A A A 0.589474 0.930556
149 LAQ 0.585859 0.839506
150 MYR AMP 0.585106 0.817073
151 H1Q 0.583333 0.90411
152 F2R 0.580952 0.864198
153 YLP 0.58 0.819277
154 UPA 0.578431 0.907895
155 7DD 0.578313 0.985714
156 3AM 0.576923 0.929577
157 ADJ 0.576923 0.851852
158 NAD 0.575472 0.931507
159 COD 0.575472 0.811765
160 3AT 0.574713 0.971831
161 JB6 0.574468 0.883117
162 4UW 0.574257 0.860759
163 EP4 0.573333 0.753247
164 A2P 0.573171 0.957143
165 CNA 0.571429 0.932432
166 TYM 0.568627 0.906667
167 PPS 0.568182 0.873418
168 M2T 0.565789 0.734177
169 DTA 0.565789 0.786667
170 AR6 AR6 0.565657 0.917808
171 80F 0.564815 0.841463
172 A3D 0.564815 0.918919
173 3DH 0.564103 0.773333
174 G5A 0.563218 0.77907
175 YLB 0.563107 0.819277
176 YLC 0.563107 0.839506
177 AMP DBH 0.561224 0.893333
178 TYR AMP 0.561224 0.87013
179 MTA 0.558442 0.773333
180 DTP 0.556818 0.905405
181 AHZ 0.554455 0.817073
182 NA7 0.553191 0.958904
183 IOT 0.552381 0.831325
184 7MD 0.55 0.8625
185 ARG AMP 0.55 0.829268
186 ZAS 0.55 0.766234
187 IMO 0.548781 0.929577
188 YLA 0.54717 0.819277
189 NAE 0.544643 0.894737
190 TAD 0.544554 0.884615
191 A5A 0.544444 0.807229
192 2AM 0.544304 0.943662
193 TSB 0.543478 0.819277
194 6RE 0.54321 0.759494
195 6MZ 0.542169 0.930556
196 AYB 0.542056 0.809524
197 NAQ 0.539823 0.871795
198 V3L 0.539326 0.971831
199 SSA 0.538462 0.8
200 AF3 ADP 3PG 0.538462 0.8375
201 ZID 0.535088 0.918919
202 LPA AMP 0.533981 0.817073
203 VMS 0.532609 0.788235
204 52H 0.532609 0.77907
205 54H 0.532609 0.788235
206 BTX 0.53211 0.841463
207 A3N 0.53012 0.786667
208 J7C 0.53012 0.769231
209 5X8 0.528736 0.763158
210 BT5 0.527273 0.831325
211 8X1 0.526882 0.752809
212 53H 0.526882 0.77907
213 5CA 0.526882 0.8
214 ARU 0.526316 0.860759
215 EAD 0.525862 0.873418
216 RGT 0.525253 0.958904
217 OVE 0.52439 0.905405
218 S4M 0.52381 0.666667
219 7DT 0.522727 0.985714
220 DDS 0.522222 0.878378
221 GDP 0.522222 0.92
222 AVV 0.521277 0.896104
223 NDE 0.521008 0.932432
224 7MC 0.518868 0.841463
225 DSH 0.518072 0.725
226 MAO 0.517647 0.759036
227 DSZ 0.515789 0.8
228 LSS 0.515789 0.761364
229 NSS 0.515789 0.8
230 P5A 0.515464 0.744444
231 DZD 0.513514 0.884615
232 NVA LMS 0.510417 0.752809
233 9K8 0.510204 0.714286
234 12D 0.509615 0.785714
235 M24 0.508772 0.85
236 YLY 0.508772 0.809524
237 P1H 0.508333 0.851852
238 5AD 0.506849 0.746479
239 GJV 0.505882 0.75
240 LEU LMS 0.505155 0.752809
241 AMP NAD 0.504505 0.905405
242 G A A A 0.504505 0.871795
243 4TA 0.504505 0.807229
244 NAJ PZO 0.504425 0.848101
245 GSU 0.5 0.77907
246 128 0.5 0.776471
247 KAA 0.5 0.752809
248 A3G 0.5 0.8
249 NDC 0.5 0.871795
250 7D7 0.5 0.743243
251 71V 0.5 0.907895
252 N0B 0.495726 0.819277
253 NJP 0.495495 0.945946
254 ODP 0.495495 0.909091
255 2SA 0.494624 0.932432
256 6C6 0.494505 0.881579
257 SFG 0.494382 0.75
258 0WD 0.491071 0.921053
259 B1U 0.490196 0.736264
260 YSA 0.490196 0.77907
261 LQJ 0.490196 0.917808
262 PO4 PO4 A A A A PO4 0.489796 0.902778
263 SAM 0.48913 0.690476
264 6IA 0.48913 0.8375
265 A7D 0.488636 0.776316
266 6FA 0.488 0.841463
267 FB0 0.487805 0.804598
268 NAJ PYZ 0.487179 0.807229
269 J4G 0.484848 0.92
270 IDP 0.483516 0.918919
271 A5D 0.483516 0.786667
272 SA8 0.483516 0.707317
273 PGS 0.483146 0.883117
274 MHZ 0.483146 0.697674
275 NEC 0.482353 0.746667
276 DA 0.482353 0.878378
277 D5M 0.482353 0.878378
278 NIA 0.481928 0.822785
279 Y3J 0.480519 0.726027
280 8PZ 0.480392 0.8
281 FAS 0.480315 0.851852
282 FAD 0.480315 0.851852
283 FDA 0.48 0.833333
284 N6P 0.479592 0.915493
285 GGZ 0.479167 0.825
286 SAI 0.478261 0.734177
287 U A 0.478261 0.907895
288 SAH 0.478261 0.74359
289 A G 0.477876 0.883117
290 NPW 0.477477 0.886076
291 NDP 0.477477 0.921053
292 AAM 0.476744 0.971429
293 AMZ 0.47561 0.916667
294 C2R 0.47561 0.90411
295 A A A 0.474747 0.905405
296 U A G G 0.473684 0.883117
297 SMM 0.473684 0.686047
298 GTP 0.473684 0.92
299 NZQ 0.473214 0.909091
300 TXP 0.473214 0.921053
301 A3S 0.47191 0.810811
302 SFD 0.46875 0.734043
303 AIR 0.468354 0.901408
304 EEM 0.468085 0.690476
305 AAT 0.468085 0.707317
306 7C5 0.466667 0.818182
307 J7V 0.466667 0.833333
308 Z5A 0.466667 0.77907
309 62F 0.465649 0.8625
310 N5O 0.465116 0.763158
311 HDV 0.463158 0.893333
312 KOY 0.462963 0.802632
313 FAY 0.462121 0.8625
314 ETB 0.461538 0.833333
315 A3T 0.461538 0.821918
316 DCA 0.461538 0.823529
317 A6D 0.46 0.722892
318 A U 0.459459 0.87013
319 6K6 0.459184 0.930556
320 GEK 0.459184 0.7375
321 RFL 0.458647 0.821429
322 S7M 0.458333 0.690476
323 NAP 0.458333 0.945205
324 4YB 0.457944 0.761364
325 N5A 0.454545 0.736842
326 WSA 0.454545 0.788235
327 TAP 0.454545 0.907895
328 FNK 0.454545 0.804598
329 0T1 0.453782 0.823529
330 COA 0.453782 0.823529
331 101 0.453488 0.878378
332 XNP 0.452174 0.873418
333 NA0 0.45082 0.932432
334 7RP 0.448276 0.928571
335 GP3 0.446809 0.921053
336 TM1 0.446602 0.77381
337 APU 0.446429 0.894737
338 PUA 0.445378 0.884615
339 V1N 0.443396 0.917808
340 7RA 0.443182 0.957747
341 COS 0.442623 0.804598
342 30N 0.442623 0.752688
343 CAO 0.442623 0.795455
344 AMX 0.442623 0.833333
345 QQY 0.44186 0.815789
346 ACK 0.44186 0.861111
347 649 0.441441 0.744444
348 0UM 0.44 0.698795
349 NHD 0.439655 0.905405
350 SCO 0.439024 0.823529
351 CMX 0.439024 0.823529
352 GCP 0.438776 0.896104
353 8BR 0.438202 0.906667
354 8Q2 0.4375 0.772727
355 GNH 0.4375 0.907895
356 3AD 0.4375 0.805556
357 NVA 2AD 0.43617 0.759494
358 62X 0.435644 0.666667
359 FCX 0.435484 0.795455
360 ACO 0.435484 0.795455
361 FAM 0.435484 0.804598
362 9JJ 0.434783 0.8625
363 9GM 0.434343 0.896104
364 GNP 0.434343 0.896104
365 NMX 0.433071 0.76087
366 MGP 0.43299 0.884615
367 26A 0.432099 0.763158
368 HAX 0.432 0.804598
369 K15 0.431373 0.682353
370 9BG 0.431034 0.896104
371 1DG 0.430894 0.921053
372 DG1 0.430894 0.921053
373 QQX 0.430233 0.805195
374 2VA 0.430108 0.8
375 S8M 0.43 0.759494
376 2MC 0.429688 0.769231
377 6G0 0.428571 0.884615
378 3KK 0.428571 0.804598
379 FYN 0.428571 0.823529
380 A C A C 0.428571 0.848101
381 P5F 0.428571 0.823529
382 KGA 0.427481 0.744681
383 7L1 0.427419 0.795455
384 FAI 0.426966 0.916667
385 AS 0.426966 0.833333
386 RMB 0.426966 0.873239
387 KGJ 0.426357 0.752688
388 1RB 0.425287 0.885714
389 KGP 0.425197 0.729167
390 OXK 0.425197 0.804598
391 CA6 0.425197 0.729167
392 MCD 0.425197 0.804598
393 SOP 0.425197 0.804598
394 COK 0.425197 0.804598
395 YZS 0.425197 0.729167
396 G1R 0.424242 0.907895
397 CC5 0.423077 0.816901
398 SXZ 0.423077 0.710843
399 F2N 0.422535 0.813953
400 EO7 0.422222 0.788235
401 ANZ 0.422018 0.8
402 CMC 0.421875 0.804598
403 1VU 0.421875 0.795455
404 CO6 0.421875 0.804598
405 ZDA 0.421053 0.864865
406 GDD 0.420561 0.884615
407 GKE 0.420561 0.884615
408 GDC 0.420561 0.884615
409 NFD 0.420168 0.883117
410 D3Y 0.42 0.789474
411 GSP 0.42 0.873418
412 MC4 0.419847 0.76087
413 3D1 0.419753 0.773333
414 3L1 0.419753 0.773333
415 FA9 0.41958 0.864198
416 5GP 0.419355 0.906667
417 G 0.419355 0.906667
418 KB1 0.419048 0.698795
419 SCD 0.418605 0.823529
420 CAJ 0.418605 0.804598
421 2BA 0.417582 0.915493
422 CMP 0.417582 0.901408
423 KFV 0.416667 0.736842
424 VRT 0.416667 0.769231
425 SO8 0.416667 0.789474
426 N01 0.416667 0.905405
427 IVC 0.415385 0.813953
428 A1S 0.415385 0.804598
429 1HE 0.415385 0.786517
430 BCO 0.415385 0.804598
431 MLC 0.415385 0.804598
432 3HC 0.415385 0.813953
433 NMN AMP PO4 0.415254 0.87013
434 2FA 0.414634 0.813333
435 MGO 0.414141 0.860759
436 3NZ 0.413462 0.782051
437 LCV 0.412214 0.721649
438 MCA 0.412214 0.795455
439 SO5 0.412214 0.721649
440 CAA 0.412214 0.813953
441 YE1 0.412214 0.813953
442 COO 0.412214 0.804598
443 GAV 0.411765 0.884615
444 PRT 0.411215 0.931507
445 JLN 0.411111 0.890411
446 P2P 0.411111 0.902778
447 OZP 0.410714 0.728395
448 ZZB 0.410256 0.77381
449 YXR 0.409091 0.729167
450 RP1 0.409091 0.842105
451 SCA 0.409091 0.804598
452 YXS 0.409091 0.729167
453 103 0.409091 0.837838
454 SP1 0.409091 0.842105
455 2CP 0.409091 0.795455
456 PAX 0.408 0.829268
457 FAD NBT 0.407143 0.75
458 2KQ 0.406015 0.786517
459 HGG 0.406015 0.804598
460 CA8 0.406015 0.729167
461 IRC 0.406015 0.813953
462 COF 0.406015 0.786517
463 1GZ 0.406015 0.795455
464 COW 0.406015 0.795455
465 3CP 0.406015 0.804598
466 BYC 0.406015 0.804598
467 G2P 0.405941 0.884615
468 U A C C 0.404959 0.858974
469 SLU 0.404959 0.770115
470 RBZ 0.404494 0.849315
471 1CZ 0.404412 0.795455
472 COA FLC 0.403226 0.790698
473 BCA 0.402985 0.795455
474 FAQ 0.402985 0.804598
475 4CA 0.402985 0.795455
476 MTP 0.402439 0.730769
477 8OD 0.402062 0.945205
478 HZ2 0.401786 0.731707
479 CO7 0.401515 0.804598
480 GMV 0.4 0.896104
481 HXC 0.4 0.786517
482 G2R 0.4 0.884615
483 HF7 0.4 0.893333
484 ENQ 0.4 0.916667
485 GRA 0.4 0.804598
486 CNV FAD 0.4 0.8
Ligand no: 2; Ligand: FYN; Similar ligands found: 183
No: Ligand ECFP6 Tc MDL keys Tc
1 FYN 1 1
2 COS 0.883333 0.977012
3 CAO 0.883333 0.965909
4 ACO 0.868852 0.965909
5 3KK 0.854839 0.977012
6 OXK 0.848 0.977012
7 SOP 0.848 0.977012
8 COK 0.848 0.977012
9 COA 0.842975 1
10 0T1 0.842975 0.976744
11 IVC 0.84252 0.988372
12 DCA 0.841667 0.954023
13 1VU 0.84127 0.965909
14 CO6 0.84127 0.977012
15 CMC 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 MLC 0.828125 0.977012
21 1HE 0.828125 0.955056
22 A1S 0.828125 0.977012
23 BCO 0.828125 0.977012
24 3HC 0.828125 0.988372
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 MC4 0.815385 0.923913
35 YXS 0.815385 0.885417
36 SCA 0.815385 0.977012
37 FAM 0.809524 0.954545
38 FCX 0.809524 0.94382
39 KFV 0.80916 0.894737
40 COF 0.80916 0.955056
41 3CP 0.80916 0.977012
42 BYC 0.80916 0.977012
43 2KQ 0.80916 0.955056
44 COW 0.80916 0.965909
45 IRC 0.80916 0.988372
46 HAX 0.80315 0.954545
47 FAQ 0.80303 0.977012
48 4CA 0.80303 0.965909
49 BCA 0.80303 0.965909
50 GRA 0.796992 0.977012
51 HXC 0.796992 0.955056
52 SCD 0.792308 0.976744
53 TGC 0.791045 0.965909
54 MCD 0.790698 0.954545
55 KGP 0.790698 0.885417
56 YZS 0.790698 0.885417
57 CA6 0.790698 0.885417
58 01A 0.786765 0.934066
59 0ET 0.786765 0.955056
60 CIC 0.785185 0.977012
61 2NE 0.785185 0.955056
62 CO8 0.785185 0.955056
63 1CZ 0.785185 0.965909
64 NMX 0.784615 0.903226
65 WCA 0.781022 0.955056
66 ST9 0.779412 0.955056
67 MYA 0.779412 0.955056
68 MFK 0.779412 0.955056
69 DCC 0.779412 0.955056
70 5F9 0.779412 0.955056
71 4CO 0.779412 0.965909
72 UCC 0.779412 0.955056
73 0FQ 0.779412 0.977012
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 LCV 0.766917 0.876289
81 YE1 0.766917 0.965517
82 DAK 0.764286 0.944444
83 4KX 0.76259 0.944444
84 NHM 0.76259 0.955056
85 NHW 0.76259 0.955056
86 UOQ 0.76259 0.955056
87 8Z2 0.758865 0.944444
88 MRR 0.757143 0.955056
89 MRS 0.757143 0.955056
90 HFQ 0.757143 0.955056
91 CA8 0.755556 0.885417
92 KGA 0.755556 0.884211
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 COD 0.682171 0.988235
107 UCA 0.679487 0.955056
108 93P 0.679487 0.965909
109 N9V 0.673611 0.922222
110 93M 0.658385 0.965909
111 COA FLC 0.635036 0.965116
112 OXT 0.627219 0.913979
113 4BN 0.619883 0.913979
114 5TW 0.619883 0.913979
115 HMG 0.606667 0.943182
116 JBT 0.602273 0.894737
117 COA PLM 0.598684 0.922222
118 PLM COA 0.598684 0.922222
119 BSJ 0.596491 0.944444
120 PAP 0.567797 0.811765
121 ASP ASP ASP ILE CMC NH2 0.560241 0.932584
122 A3P 0.516949 0.8
123 PPS 0.516129 0.752688
124 ACE SER ASP ALY THR NH2 COA 0.513812 0.932584
125 191 0.50641 0.865979
126 RFC 0.506098 0.955056
127 SFC 0.506098 0.955056
128 0WD 0.496552 0.788889
129 PTJ 0.455882 0.872093
130 3AM 0.453782 0.788235
131 A22 0.443609 0.813953
132 PUA 0.441558 0.820225
133 A2D 0.439024 0.802326
134 PAJ 0.437037 0.883721
135 HQG 0.43609 0.813953
136 3OD 0.434783 0.825581
137 SAP 0.434109 0.806818
138 AGS 0.434109 0.806818
139 ATR 0.434109 0.8
140 9BG 0.430464 0.788889
141 ADP 0.428571 0.823529
142 2A5 0.426357 0.847059
143 A2R 0.425373 0.813953
144 48N 0.424658 0.808989
145 8LE 0.424242 0.848837
146 BA3 0.420635 0.802326
147 OAD 0.42029 0.825581
148 NA7 0.42029 0.858824
149 HEJ 0.418605 0.823529
150 ATP 0.418605 0.823529
151 AP5 0.417323 0.802326
152 B4P 0.417323 0.802326
153 5FA 0.415385 0.823529
154 AR6 0.415385 0.802326
155 APR 0.415385 0.802326
156 AQP 0.415385 0.823529
157 AT4 0.414062 0.816092
158 AN2 0.414062 0.813953
159 APU 0.413333 0.786517
160 8LQ 0.411765 0.837209
161 F2R 0.411765 0.865169
162 M33 0.410853 0.813953
163 9X8 0.410072 0.806818
164 SRP 0.407407 0.837209
165 YLB 0.406667 0.908046
166 ANP 0.406015 0.804598
167 ADQ 0.405797 0.804598
168 ATP A 0.405594 0.770115
169 ATP A A A 0.405594 0.770115
170 YLP 0.405405 0.886364
171 ME8 0.404255 0.842697
172 FYA 0.404255 0.813953
173 PAX 0.403727 0.793478
174 5AL 0.402985 0.813953
175 00A 0.402878 0.758242
176 NJP 0.402597 0.806818
177 7D3 0.401575 0.793103
178 AD9 0.401515 0.804598
179 25L 0.401408 0.813953
180 7D4 0.4 0.793103
181 CA0 0.4 0.804598
182 A A A 0.4 0.813953
183 ATF 0.4 0.795455
Ligand no: 3; Ligand: TPP; Similar ligands found: 47
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 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 HTL 0.566667 0.958904
11 TDW 0.566667 0.972222
12 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 DPX 0.4 0.734177
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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