Receptor
PDB id Resolution Class Description Source Keywords
2JI6 2.06 Å EC: 4.1.1.8 X-RAY STRUCTURE OF OXALYL-COA DECARBOXYLASE IN COMPLEX WITH THDP AND OXALYL-COA OXALOBACTER FORMIGENES LYASE FLAVOPROTEIN DECARBOXYLASE THIAMIN DIPHOSPHATE-DEPESUBSTRATE COMPLEX OXALATE DEGRADATION THIAMINE PYROPHOSPHOXIDATIVE DECARBOXYLASE
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:1568;
Valid;
Valid;
none;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
B3P A:1571;
B:1571;
Invalid;
Invalid;
none;
none;
submit data
282.334 C11 H26 N2 O6 C(CNC...
MG A:1567;
B:1567;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
OXK A:1569;
B:1569;
Valid;
Valid;
none;
none;
submit data
839.554 C23 H36 N7 O19 P3 S CC(C)...
PGE A:1570;
B:1570;
Invalid;
Invalid;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
TPW A:1566;
B:1566;
Valid;
Valid;
none;
none;
submit data
423.318 C13 H19 N3 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: 452
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 5FA 0.887324 1
6 AQP 0.887324 1
7 AP5 0.884058 0.971831
8 B4P 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 SAP 0.8 0.945946
22 AGS 0.8 0.945946
23 AD9 0.8 0.972222
24 ADX 0.783784 0.873418
25 CA0 0.783784 0.945205
26 TAT 0.779221 0.958904
27 T99 0.779221 0.958904
28 50T 0.773333 0.958333
29 ABM 0.763889 0.917808
30 APC 0.763158 0.958904
31 PRX 0.763158 0.893333
32 ATF 0.759494 0.958904
33 A22 0.753086 0.985915
34 AP2 0.743243 0.958904
35 A12 0.743243 0.958904
36 SRA 0.736111 0.918919
37 ADQ 0.73494 0.945205
38 25L 0.732558 0.985915
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 A3R 0.714286 0.907895
44 ATR 0.708861 0.971429
45 ADP PO3 0.708861 0.943662
46 PAP 0.708861 0.985714
47 SRP 0.707317 0.906667
48 7D3 0.706667 0.905405
49 25A 0.702381 0.971831
50 9X8 0.697674 0.92
51 OAD 0.697674 0.945205
52 RBY 0.6875 0.932432
53 ADV 0.6875 0.932432
54 00A 0.686047 0.883117
55 OOB 0.682353 0.931507
56 5SV 0.682353 0.848101
57 8QN 0.682353 0.931507
58 3OD 0.681818 0.945205
59 BIS 0.681818 0.933333
60 ALF ADP 0.674699 0.87013
61 ADP ALF 0.674699 0.87013
62 AMO 0.674419 0.932432
63 4AD 0.674419 0.92
64 PAJ 0.674419 0.884615
65 GAP 0.670732 0.893333
66 MAP 0.670588 0.945946
67 AHX 0.666667 0.896104
68 VO4 ADP 0.666667 0.931507
69 DLL 0.666667 0.931507
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LMS 0.653333 0.82716
75 LAD 0.651685 0.860759
76 WAQ 0.651685 0.883117
77 B5V 0.651685 0.906667
78 PR8 0.651685 0.85
79 ITT 0.65 0.943662
80 7D4 0.65 0.905405
81 G5P 0.648936 0.921053
82 XYA 0.647059 0.84507
83 ADN 0.647059 0.84507
84 RAB 0.647059 0.84507
85 1ZZ 0.644444 0.839506
86 ME8 0.644444 0.839506
87 FYA 0.644444 0.905405
88 NB8 0.644444 0.896104
89 TXA 0.644444 0.932432
90 6AD 0.642857 0.909091
91 ADP BMA 0.640449 0.918919
92 G3A 0.638298 0.921053
93 DAL AMP 0.632184 0.905405
94 AFH 0.631579 0.884615
95 9SN 0.630435 0.871795
96 9ZA 0.625 0.907895
97 DQV 0.625 0.958333
98 9ZD 0.625 0.907895
99 GTA 0.625 0.886076
100 YAP 0.623656 0.894737
101 B5M 0.623656 0.894737
102 FA5 0.623656 0.906667
103 B5Y 0.623656 0.894737
104 UP5 0.622449 0.92
105 HFD 0.619048 0.945946
106 XAH 0.617021 0.839506
107 AV2 0.616279 0.917808
108 AOC 0.615385 0.821918
109 48N 0.612245 0.896104
110 4UV 0.610526 0.894737
111 6V0 0.606061 0.896104
112 NAI 0.606061 0.907895
113 DND 0.606061 0.932432
114 NAX 0.606061 0.873418
115 NXX 0.606061 0.932432
116 TXD 0.606061 0.907895
117 5N5 0.605634 0.819444
118 5AS 0.604938 0.77907
119 A4P 0.60396 0.843373
120 DAT 0.60241 0.905405
121 A2R 0.602273 0.985915
122 TXE 0.6 0.907895
123 OMR 0.6 0.851852
124 4UU 0.597938 0.894737
125 GA7 0.597938 0.906667
126 A A 0.597826 0.944444
127 A4D 0.597222 0.819444
128 5CD 0.597222 0.805556
129 AP0 0.594059 0.896104
130 4TC 0.594059 0.896104
131 A3P 0.592593 0.971429
132 T5A 0.592233 0.841463
133 139 0.592233 0.873418
134 7D5 0.592105 0.878378
135 ATP A A A 0.589474 0.930556
136 LAQ 0.585859 0.839506
137 MYR AMP 0.585106 0.817073
138 F2R 0.580952 0.864198
139 YLP 0.58 0.819277
140 UPA 0.578431 0.907895
141 7DD 0.578313 0.985714
142 3AM 0.576923 0.929577
143 ADJ 0.576923 0.851852
144 COD 0.575472 0.811765
145 NAD 0.575472 0.931507
146 3AT 0.574713 0.971831
147 JB6 0.574468 0.883117
148 4UW 0.574257 0.860759
149 EP4 0.573333 0.753247
150 A2P 0.573171 0.957143
151 CNA 0.571429 0.932432
152 TYM 0.568627 0.906667
153 PPS 0.568182 0.873418
154 DTA 0.565789 0.786667
155 M2T 0.565789 0.734177
156 AR6 AR6 0.565657 0.917808
157 A3D 0.564815 0.918919
158 80F 0.564815 0.841463
159 3DH 0.564103 0.773333
160 G5A 0.563218 0.77907
161 YLB 0.563107 0.819277
162 YLC 0.563107 0.839506
163 AMP DBH 0.561224 0.893333
164 TYR AMP 0.561224 0.87013
165 MTA 0.558442 0.773333
166 DTP 0.556818 0.905405
167 AHZ 0.554455 0.817073
168 NA7 0.553191 0.958904
169 IOT 0.552381 0.831325
170 ZAS 0.55 0.766234
171 7MD 0.55 0.8625
172 ARG AMP 0.55 0.829268
173 IMO 0.548781 0.929577
174 YLA 0.54717 0.819277
175 NAE 0.544643 0.894737
176 TAD 0.544554 0.884615
177 A5A 0.544444 0.807229
178 2AM 0.544304 0.943662
179 TSB 0.543478 0.819277
180 6RE 0.54321 0.759494
181 AYB 0.542056 0.809524
182 NAQ 0.539823 0.871795
183 V3L 0.539326 0.971831
184 SSA 0.538462 0.8
185 AF3 ADP 3PG 0.538462 0.8375
186 ZID 0.535088 0.918919
187 LPA AMP 0.533981 0.817073
188 52H 0.532609 0.77907
189 VMS 0.532609 0.788235
190 54H 0.532609 0.788235
191 BTX 0.53211 0.841463
192 A3N 0.53012 0.786667
193 J7C 0.53012 0.769231
194 5X8 0.528736 0.763158
195 BT5 0.527273 0.831325
196 8X1 0.526882 0.752809
197 5CA 0.526882 0.8
198 53H 0.526882 0.77907
199 ARU 0.526316 0.860759
200 EAD 0.525862 0.873418
201 RGT 0.525253 0.958904
202 OVE 0.52439 0.905405
203 S4M 0.52381 0.666667
204 7DT 0.522727 0.985714
205 GDP 0.522222 0.92
206 DDS 0.522222 0.878378
207 AVV 0.521277 0.896104
208 NDE 0.521008 0.932432
209 7MC 0.518868 0.841463
210 DSH 0.518072 0.725
211 MAO 0.517647 0.759036
212 NSS 0.515789 0.8
213 DSZ 0.515789 0.8
214 LSS 0.515789 0.761364
215 P5A 0.515464 0.744444
216 DZD 0.513514 0.884615
217 NVA LMS 0.510417 0.752809
218 9K8 0.510204 0.714286
219 12D 0.509615 0.785714
220 M24 0.508772 0.85
221 YLY 0.508772 0.809524
222 P1H 0.508333 0.851852
223 5AD 0.506849 0.746479
224 GJV 0.505882 0.75
225 LEU LMS 0.505155 0.752809
226 AMP NAD 0.504505 0.905405
227 4TA 0.504505 0.807229
228 G A A A 0.504505 0.871795
229 NAJ PZO 0.504425 0.848101
230 GSU 0.5 0.77907
231 128 0.5 0.776471
232 KAA 0.5 0.752809
233 71V 0.5 0.907895
234 A3G 0.5 0.8
235 NDC 0.5 0.871795
236 7D7 0.5 0.743243
237 N0B 0.495726 0.819277
238 NJP 0.495495 0.945946
239 ODP 0.495495 0.909091
240 2SA 0.494624 0.932432
241 6C6 0.494505 0.881579
242 SFG 0.494382 0.75
243 0WD 0.491071 0.921053
244 YSA 0.490196 0.77907
245 PO4 PO4 A A A A PO4 0.489796 0.902778
246 SAM 0.48913 0.690476
247 6IA 0.48913 0.8375
248 A7D 0.488636 0.776316
249 6FA 0.488 0.841463
250 FB0 0.487805 0.804598
251 NAJ PYZ 0.487179 0.807229
252 A5D 0.483516 0.786667
253 IDP 0.483516 0.918919
254 SA8 0.483516 0.707317
255 PGS 0.483146 0.883117
256 MHZ 0.483146 0.697674
257 DA 0.482353 0.878378
258 D5M 0.482353 0.878378
259 NEC 0.482353 0.746667
260 NIA 0.481928 0.822785
261 Y3J 0.480519 0.726027
262 8PZ 0.480392 0.8
263 FAD 0.480315 0.851852
264 FAS 0.480315 0.851852
265 FDA 0.48 0.833333
266 N6P 0.479592 0.915493
267 GGZ 0.479167 0.825
268 U A 0.478261 0.907895
269 SAH 0.478261 0.74359
270 SAI 0.478261 0.734177
271 A G 0.477876 0.883117
272 NPW 0.477477 0.886076
273 NDP 0.477477 0.921053
274 AAM 0.476744 0.971429
275 C2R 0.47561 0.90411
276 AMZ 0.47561 0.916667
277 A A A 0.474747 0.905405
278 GTP 0.473684 0.92
279 U A G G 0.473684 0.883117
280 SMM 0.473684 0.686047
281 NZQ 0.473214 0.909091
282 TXP 0.473214 0.921053
283 A3S 0.47191 0.810811
284 SFD 0.46875 0.734043
285 AIR 0.468354 0.901408
286 AAT 0.468085 0.707317
287 EEM 0.468085 0.690476
288 J7V 0.466667 0.833333
289 Z5A 0.466667 0.77907
290 7C5 0.466667 0.818182
291 62F 0.465649 0.8625
292 HDV 0.463158 0.893333
293 FAY 0.462121 0.8625
294 A3T 0.461538 0.821918
295 ETB 0.461538 0.833333
296 DCA 0.461538 0.823529
297 A6D 0.46 0.722892
298 A U 0.459459 0.87013
299 GEK 0.459184 0.7375
300 6K6 0.459184 0.930556
301 RFL 0.458647 0.821429
302 NAP 0.458333 0.945205
303 S7M 0.458333 0.690476
304 4YB 0.457944 0.761364
305 WSA 0.454545 0.788235
306 TAP 0.454545 0.907895
307 FNK 0.454545 0.804598
308 COA 0.453782 0.823529
309 0T1 0.453782 0.823529
310 101 0.453488 0.878378
311 XNP 0.452174 0.873418
312 NA0 0.45082 0.932432
313 7RP 0.448276 0.928571
314 GP3 0.446809 0.921053
315 TM1 0.446602 0.77381
316 APU 0.446429 0.894737
317 PUA 0.445378 0.884615
318 V1N 0.443396 0.917808
319 7RA 0.443182 0.957747
320 COS 0.442623 0.804598
321 AMX 0.442623 0.833333
322 30N 0.442623 0.752688
323 CAO 0.442623 0.795455
324 QQY 0.44186 0.815789
325 ACK 0.44186 0.861111
326 649 0.441441 0.744444
327 0UM 0.44 0.698795
328 NHD 0.439655 0.905405
329 CMX 0.439024 0.823529
330 SCO 0.439024 0.823529
331 GCP 0.438776 0.896104
332 8BR 0.438202 0.906667
333 GNH 0.4375 0.907895
334 8Q2 0.4375 0.772727
335 3AD 0.4375 0.805556
336 NVA 2AD 0.43617 0.759494
337 62X 0.435644 0.666667
338 FCX 0.435484 0.795455
339 ACO 0.435484 0.795455
340 FAM 0.435484 0.804598
341 9JJ 0.434783 0.8625
342 GNP 0.434343 0.896104
343 9GM 0.434343 0.896104
344 NMX 0.433071 0.76087
345 MGP 0.43299 0.884615
346 26A 0.432099 0.763158
347 HAX 0.432 0.804598
348 K15 0.431373 0.682353
349 DG1 0.430894 0.921053
350 1DG 0.430894 0.921053
351 QQX 0.430233 0.805195
352 2VA 0.430108 0.8
353 S8M 0.43 0.759494
354 2MC 0.429688 0.769231
355 6G0 0.428571 0.884615
356 P5F 0.428571 0.823529
357 FYN 0.428571 0.823529
358 3KK 0.428571 0.804598
359 A C A C 0.428571 0.848101
360 7L1 0.427419 0.795455
361 FAI 0.426966 0.916667
362 RMB 0.426966 0.873239
363 AS 0.426966 0.833333
364 1RB 0.425287 0.885714
365 CA6 0.425197 0.729167
366 SOP 0.425197 0.804598
367 OXK 0.425197 0.804598
368 MCD 0.425197 0.804598
369 COK 0.425197 0.804598
370 G1R 0.424242 0.907895
371 SXZ 0.423077 0.710843
372 CC5 0.423077 0.816901
373 F2N 0.422535 0.813953
374 EO7 0.422222 0.788235
375 ANZ 0.422018 0.8
376 1VU 0.421875 0.795455
377 CMC 0.421875 0.804598
378 CO6 0.421875 0.804598
379 ZDA 0.421053 0.864865
380 GKE 0.420561 0.884615
381 GDC 0.420561 0.884615
382 GDD 0.420561 0.884615
383 NFD 0.420168 0.883117
384 GSP 0.42 0.873418
385 D3Y 0.42 0.789474
386 MC4 0.419847 0.76087
387 3D1 0.419753 0.773333
388 3L1 0.419753 0.773333
389 FA9 0.41958 0.864198
390 5GP 0.419355 0.906667
391 G 0.419355 0.906667
392 KB1 0.419048 0.698795
393 CAJ 0.418605 0.804598
394 SCD 0.418605 0.823529
395 CMP 0.417582 0.901408
396 2BA 0.417582 0.915493
397 SO8 0.416667 0.789474
398 VRT 0.416667 0.769231
399 N01 0.416667 0.905405
400 IVC 0.415385 0.813953
401 1HE 0.415385 0.786517
402 A1S 0.415385 0.804598
403 BCO 0.415385 0.804598
404 3HC 0.415385 0.813953
405 MLC 0.415385 0.804598
406 NMN AMP PO4 0.415254 0.87013
407 2FA 0.414634 0.813333
408 MGO 0.414141 0.860759
409 3NZ 0.413462 0.782051
410 COO 0.412214 0.804598
411 MCA 0.412214 0.795455
412 YE1 0.412214 0.813953
413 CAA 0.412214 0.813953
414 GAV 0.411765 0.884615
415 PRT 0.411215 0.931507
416 JLN 0.411111 0.890411
417 P2P 0.411111 0.902778
418 ZZB 0.410256 0.77381
419 SP1 0.409091 0.842105
420 RP1 0.409091 0.842105
421 2CP 0.409091 0.795455
422 SCA 0.409091 0.804598
423 103 0.409091 0.837838
424 PAX 0.408 0.829268
425 FAD NBT 0.407143 0.75
426 COW 0.406015 0.795455
427 3CP 0.406015 0.804598
428 IRC 0.406015 0.813953
429 BYC 0.406015 0.804598
430 CA8 0.406015 0.729167
431 1GZ 0.406015 0.795455
432 COF 0.406015 0.786517
433 HGG 0.406015 0.804598
434 2KQ 0.406015 0.786517
435 G2P 0.405941 0.884615
436 SLU 0.404959 0.770115
437 U A C C 0.404959 0.858974
438 RBZ 0.404494 0.849315
439 1CZ 0.404412 0.795455
440 FAQ 0.402985 0.804598
441 BCA 0.402985 0.795455
442 4CA 0.402985 0.795455
443 MTP 0.402439 0.730769
444 8OD 0.402062 0.945205
445 CO7 0.401515 0.804598
446 GRA 0.4 0.804598
447 G2R 0.4 0.884615
448 ENQ 0.4 0.916667
449 CNV FAD 0.4 0.8
450 GMV 0.4 0.896104
451 HXC 0.4 0.786517
452 HF7 0.4 0.893333
Ligand no: 2; Ligand: OXK; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 OXK 1 1
2 3KK 0.909091 0.977273
3 ACO 0.892562 0.966292
4 2MC 0.887097 0.934783
5 1HE 0.88 0.955556
6 CAO 0.876033 0.944444
7 COS 0.876033 0.955056
8 MLC 0.865079 1
9 CO6 0.864 0.977273
10 1VU 0.864 0.966292
11 MCA 0.858268 0.988636
12 SCA 0.851562 1
13 3HC 0.850394 0.988506
14 IVC 0.850394 0.988506
15 BCO 0.850394 0.977273
16 CMC 0.849206 0.977273
17 FYN 0.848 0.977012
18 HGG 0.844961 1
19 CAA 0.84375 0.988506
20 COO 0.84375 0.977273
21 COK 0.84127 0.955056
22 SOP 0.84127 0.955056
23 MC4 0.837209 0.924731
24 0T1 0.836066 0.954545
25 COA 0.836066 0.977012
26 DCA 0.834711 0.932584
27 GRA 0.832061 1
28 BYC 0.830769 0.977273
29 1GZ 0.830769 0.966292
30 IRC 0.830769 0.988506
31 COW 0.830769 0.966292
32 30N 0.830645 0.894737
33 TGC 0.825758 0.988636
34 BCA 0.824427 0.966292
35 FAQ 0.824427 0.977273
36 CMX 0.824 0.977012
37 SCO 0.824 0.977012
38 2CP 0.823077 0.966292
39 A1S 0.821705 0.955056
40 ETB 0.819672 0.9
41 1CZ 0.819549 0.988636
42 HXC 0.818182 0.955556
43 FCX 0.81746 0.944444
44 3CP 0.816794 0.977273
45 2KQ 0.816794 0.977528
46 AMX 0.816 0.965517
47 CO8 0.80597 0.955556
48 2NE 0.80597 0.955556
49 FAM 0.80315 0.933333
50 COF 0.80303 0.934066
51 ST9 0.8 0.955556
52 SCD 0.8 0.977012
53 MYA 0.8 0.955556
54 MFK 0.8 0.955556
55 UCC 0.8 0.955556
56 5F9 0.8 0.955556
57 DCC 0.8 0.955556
58 MCD 0.79845 0.955056
59 4CA 0.796992 0.944444
60 HAX 0.796875 0.933333
61 CIC 0.792593 0.977273
62 WCA 0.788321 0.955556
63 CS8 0.788321 0.945055
64 CA6 0.784615 0.867347
65 4KX 0.782609 0.945055
66 HDC 0.782609 0.955556
67 NMX 0.778626 0.884211
68 MRR 0.776978 0.955556
69 MRS 0.776978 0.955556
70 1CV 0.775362 1
71 4CO 0.773723 0.944444
72 0FQ 0.773723 0.955056
73 CAJ 0.772727 0.955056
74 YNC 0.771429 0.966292
75 DAK 0.771429 0.945055
76 01A 0.768116 0.913979
77 0ET 0.768116 0.934066
78 8Z2 0.765957 0.945055
79 YE1 0.761194 0.94382
80 NHW 0.757143 0.934066
81 NHM 0.757143 0.934066
82 UOQ 0.757143 0.934066
83 HFQ 0.751773 0.934066
84 CA8 0.75 0.886598
85 F8G 0.746575 0.935484
86 1HA 0.744828 0.955556
87 NHQ 0.743056 0.965909
88 S0N 0.741007 0.955056
89 CCQ 0.728571 0.934783
90 7L1 0.727273 0.966292
91 01K 0.716216 0.955056
92 COT 0.711409 0.955056
93 CA3 0.701987 0.955056
94 CO7 0.697842 0.977273
95 UCA 0.696774 0.955556
96 93P 0.685897 0.966292
97 CA5 0.679487 0.913979
98 COD 0.676923 0.965517
99 93M 0.664596 0.966292
100 4BN 0.654762 0.914894
101 5TW 0.654762 0.914894
102 OXT 0.633136 0.914894
103 HMG 0.624161 0.965909
104 JBT 0.607955 0.915789
105 COA PLM 0.605263 0.923077
106 PLM COA 0.605263 0.923077
107 BSJ 0.583815 0.945055
108 PAP 0.563025 0.793103
109 ASP ASP ASP ILE CMC NH2 0.547619 0.933333
110 191 0.542484 0.867347
111 SFC 0.530864 0.955556
112 RFC 0.530864 0.955556
113 PPS 0.524194 0.736842
114 A3P 0.512605 0.781609
115 0WD 0.503448 0.771739
116 ACE SER ASP ALY THR NH2 COA 0.502732 0.933333
117 PTJ 0.452555 0.873563
118 3AM 0.45 0.770115
119 PAJ 0.444444 0.885057
120 A22 0.440298 0.795455
121 PUA 0.43871 0.802198
122 A2D 0.435484 0.784091
123 A2R 0.432836 0.816092
124 3OD 0.431655 0.827586
125 ATR 0.430769 0.781609
126 AGS 0.430769 0.808989
127 SAP 0.430769 0.808989
128 ADP 0.425197 0.804598
129 APR 0.423077 0.804598
130 AR6 0.423077 0.804598
131 48N 0.421769 0.811111
132 APU 0.42 0.769231
133 M33 0.418605 0.795455
134 BA3 0.417323 0.784091
135 NA7 0.417266 0.83908
136 OAD 0.417266 0.827586
137 ATP 0.415385 0.804598
138 HEJ 0.415385 0.804598
139 AP5 0.414062 0.784091
140 B4P 0.414062 0.784091
141 ADQ 0.413043 0.806818
142 5FA 0.412214 0.804598
143 2A5 0.412214 0.827586
144 AQP 0.412214 0.804598
145 TXA 0.411348 0.818182
146 AN2 0.410853 0.795455
147 NJP 0.409091 0.788889
148 F2R 0.409091 0.866667
149 25L 0.408451 0.795455
150 9X8 0.407143 0.829545
151 NDP 0.405229 0.771739
152 SRP 0.404412 0.83908
153 YLB 0.403974 0.909091
154 ANP 0.402985 0.786517
155 YLP 0.402685 0.88764
156 ME8 0.401408 0.844444
157 FYA 0.401408 0.795455
158 AT4 0.4 0.818182
159 5AL 0.4 0.816092
Ligand no: 3; Ligand: TPW; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 TPW 1 1
2 S1T 0.574713 0.984375
3 R1T 0.574713 0.984375
4 1U0 0.555556 0.926471
5 TPP 0.546512 0.9
6 HTL 0.516484 0.863014
7 TDW 0.516484 0.875
8 WWF 0.510638 0.84
9 AUJ 0.494737 0.828947
10 V4E 0.48913 0.9
11 THV 0.484211 0.863014
12 TPU 0.482759 0.821918
13 TD6 0.48 0.828947
14 TOG 0.474747 0.828947
15 THY 0.474227 0.851351
16 TD8 0.470588 0.828947
17 TD9 0.470588 0.828947
18 THW 0.47 0.863014
19 TDL 0.469388 0.807692
20 TZD 0.466667 0.815789
21 TDK 0.464646 0.828947
22 PYI 0.461538 0.84058
23 TDM 0.457447 0.826667
24 8FL 0.456522 0.826667
25 8EL 0.456522 0.826667
26 G8G 0.455556 0.808219
27 TDP 0.451613 0.885714
28 D7K 0.435185 0.818182
29 T6F 0.435185 0.807692
30 5SR 0.43299 0.849315
31 8PA 0.432432 0.851351
32 TDN 0.428571 0.805195
33 MP5 0.424658 0.723077
34 8N9 0.424242 0.775
35 THD 0.424242 0.775
36 T5X 0.422018 0.807692
37 2TP 0.421053 0.837838
38 TD7 0.417476 0.78481
39 TPS 0.41573 0.857143
40 8EO 0.410526 0.826667
41 TMV 0.40625 0.861111
42 8EF 0.40625 0.766234
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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