Receptor
PDB id Resolution Class Description Source Keywords
1AER 2.3 Å EC: 2.4.2.36 DOMAIN III OF PSEUDOMONAS AERUGINOSA EXOTOXIN COMPLEXED WITH BETA-TAD PSEUDOMONAS AERUGINOSA TOXIN SIGNAL ADP-RIBOSYLATION TRANSFERASE GLYCOSYLTRANSFERASE NAD
Ref.: CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PSEUDOMONAS EXOTOXIN A COMPLEXED WITH A NICOTINAMIDE ADENINE DINUCLEOTIDE ANALOG: IMPLICATIONS FOR THE ACTIVATION PROCESS AND FOR ADP RIBOSYLATION PROC.NATL.ACAD.SCI.USA V. 93 6902 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP B:701;
Valid;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
TAD A:700;
Valid;
none;
submit data
667.48 C20 H27 N7 O13 P2 S c1c(n...
TIA B:700;
Valid;
none;
submit data
244.268 C9 H12 N2 O4 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XK9 2.1 Å EC: 2.4.2.36 PSEUDOMANAS EXOTOXIN A IN COMPLEX WITH THE PJ34 INHIBITOR PSEUDOMONAS AERUGINOSA TOXIN ADP-RIBOSYLATION INHIBITOR TRANSFERASE
Ref.: STRUCTURE-FUNCTION ANALYSIS OF WATER-SOLUBLE INHIBI THE CATALYTIC DOMAIN OF EXOTOXIN A FROM PSEUDOMONAS AERUGINOSA BIOCHEM.J. V. 385 667 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
3 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
3 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3NY6 - V30 C12 H15 N3 O3 S2 Cc1c(sc2c1....
2 3ESS ic50 = 411 nM 18N C12 H7 N O2 c1cc2cccc3....
3 2Q6M Kd = 0.51 uM P34 C17 H17 N3 O2 CN(C)CC(=O....
4 1AER - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
5 1XK9 Ki = 140 nM P34 C17 H17 N3 O2 CN(C)CC(=O....
6 6EDG - P34 C17 H17 N3 O2 CN(C)CC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP; Similar ligands found: 422
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 45A 0.833333 0.943662
4 ABM 0.833333 0.943662
5 A2D 0.833333 0.943662
6 ADP 0.823529 0.971429
7 AP2 0.808824 0.931507
8 BA3 0.808824 0.943662
9 A12 0.808824 0.931507
10 SRA 0.80303 0.944444
11 AP5 0.797101 0.943662
12 B4P 0.797101 0.943662
13 HEJ 0.788732 0.971429
14 ATP 0.788732 0.971429
15 AT4 0.785714 0.931507
16 AN2 0.785714 0.957747
17 APC 0.777778 0.931507
18 AQP 0.777778 0.971429
19 5FA 0.777778 0.971429
20 AU1 0.774648 0.944444
21 CA0 0.774648 0.917808
22 M33 0.774648 0.930556
23 ADX 0.774648 0.848101
24 50T 0.763889 0.957747
25 KG4 0.763889 0.917808
26 ACP 0.763889 0.944444
27 ADP MG 0.760563 0.942857
28 25A 0.75641 0.971429
29 APR 0.753425 0.943662
30 AR6 0.753425 0.943662
31 PRX 0.753425 0.917808
32 ACQ 0.746667 0.944444
33 TAT 0.746667 0.931507
34 T99 0.746667 0.931507
35 ADV 0.743243 0.905405
36 SAP 0.743243 0.918919
37 AGS 0.743243 0.918919
38 AD9 0.743243 0.944444
39 RBY 0.743243 0.905405
40 ANP 0.723684 0.944444
41 ATP MG 0.72 0.942857
42 APC MG 0.72 0.916667
43 ADP PO3 0.72 0.942857
44 6YZ 0.717949 0.944444
45 8LE 0.714286 0.893333
46 5AL 0.714286 0.930556
47 SON 0.712329 0.931507
48 LMS 0.710145 0.825
49 RAB 0.709677 0.842857
50 ADN 0.709677 0.842857
51 XYA 0.709677 0.842857
52 HQG 0.708861 0.957747
53 ATF 0.705128 0.931507
54 GAP 0.701299 0.891892
55 A22 0.7 0.957747
56 SRP 0.696203 0.905405
57 8LH 0.696203 0.905405
58 7D5 0.691176 0.902778
59 A3P 0.684932 0.971014
60 A2P 0.684932 0.956522
61 ALF ADP 0.683544 0.868421
62 ADP ALF 0.683544 0.868421
63 ADQ 0.682927 0.917808
64 8LQ 0.679012 0.905405
65 MAP 0.679012 0.918919
66 VO4 ADP 0.675 0.930556
67 ADP VO4 0.675 0.930556
68 8QN 0.670732 0.930556
69 5SV 0.670732 0.87013
70 OOB 0.670732 0.930556
71 9ZD 0.670732 0.906667
72 9ZA 0.670732 0.906667
73 OZV 0.670732 0.943662
74 PTJ 0.670588 0.894737
75 AOC 0.666667 0.84507
76 AMO 0.662651 0.905405
77 4AD 0.662651 0.893333
78 A3R 0.662651 0.881579
79 A1R 0.662651 0.881579
80 PAJ 0.662651 0.858974
81 5N5 0.661538 0.816901
82 DAL AMP 0.658537 0.90411
83 IMO 0.657534 0.928571
84 DLL 0.654762 0.930556
85 AHX 0.654762 0.87013
86 00A 0.654762 0.881579
87 5AS 0.653333 0.776471
88 5CD 0.651515 0.828571
89 A4D 0.651515 0.816901
90 6MZ 0.648649 0.957143
91 9X8 0.647059 0.893333
92 3UK 0.647059 0.917808
93 OAD 0.647059 0.917808
94 ADP BMA 0.647059 0.891892
95 25L 0.643678 0.957747
96 B5V 0.639535 0.905405
97 WAQ 0.639535 0.881579
98 LAD 0.639535 0.858974
99 PR8 0.639535 0.848101
100 DTA 0.637681 0.808219
101 V3L 0.6375 0.971429
102 3DH 0.633803 0.794521
103 1ZZ 0.632184 0.8375
104 NB8 0.632184 0.87013
105 TXA 0.632184 0.905405
106 FYA 0.632184 0.930556
107 BIS 0.632184 0.906667
108 ME8 0.632184 0.8375
109 3OD 0.632184 0.917808
110 MTA 0.628571 0.794521
111 3AM 0.625 0.956522
112 EP4 0.623188 0.773333
113 A A 0.62069 0.971429
114 9SN 0.617977 0.87013
115 M2T 0.614286 0.753247
116 JB6 0.613636 0.881579
117 FA5 0.611111 0.905405
118 B5Y 0.611111 0.893333
119 YAP 0.611111 0.893333
120 B5M 0.611111 0.893333
121 H1Q 0.607595 0.929577
122 MYR AMP 0.606742 0.814815
123 G5A 0.604938 0.776471
124 XAH 0.604396 0.8375
125 4UV 0.597826 0.893333
126 71V 0.597403 0.906667
127 ATP A 0.593407 0.929577
128 ATP A A A 0.593407 0.929577
129 PAP 0.592593 0.957143
130 G3A 0.591398 0.894737
131 2AM 0.589041 0.942857
132 5X8 0.5875 0.783784
133 6RE 0.586667 0.779221
134 6C6 0.585366 0.905405
135 G5P 0.585106 0.894737
136 4UU 0.585106 0.893333
137 GA7 0.585106 0.905405
138 AFH 0.585106 0.858974
139 7D3 0.584416 0.878378
140 A5A 0.583333 0.804878
141 TSB 0.581395 0.795181
142 TYR AMP 0.580645 0.868421
143 AMP DBH 0.580645 0.891892
144 2A5 0.580247 0.891892
145 GTA 0.578947 0.860759
146 TAD 0.578947 0.858974
147 DQV 0.578947 0.930556
148 DSH 0.578947 0.74359
149 6IA 0.578313 0.858974
150 SSA 0.576471 0.776471
151 C2R 0.575342 0.876712
152 AMZ 0.575342 0.888889
153 7D4 0.575 0.878378
154 PGS 0.575 0.857143
155 ZAS 0.573333 0.786667
156 ATR 0.573171 0.942857
157 LAQ 0.572917 0.8375
158 J7C 0.571429 0.789474
159 AIR 0.571429 0.927536
160 A3N 0.571429 0.783784
161 AAM 0.571429 1
162 PPS 0.571429 0.848101
163 54H 0.569767 0.785714
164 52H 0.569767 0.776471
165 VMS 0.569767 0.785714
166 AR6 AR6 0.568421 0.916667
167 7MD 0.568421 0.8375
168 ARG AMP 0.568421 0.82716
169 48N 0.56701 0.87013
170 YLP 0.56701 0.817073
171 OVE 0.565789 0.90411
172 UPA 0.565657 0.881579
173 2SA 0.564706 0.905405
174 S4M 0.564103 0.682353
175 8X1 0.563218 0.75
176 5CA 0.563218 0.776471
177 53H 0.563218 0.776471
178 TXD 0.561224 0.881579
179 DND 0.561224 0.905405
180 NAI 0.561224 0.881579
181 UP5 0.561224 0.893333
182 NXX 0.561224 0.905405
183 NAX 0.561224 0.848101
184 4UW 0.561224 0.858974
185 6V0 0.561224 0.87013
186 NIA 0.56 0.820513
187 DA 0.558442 0.902778
188 D5M 0.558442 0.902778
189 MAO 0.556962 0.777778
190 AHZ 0.556701 0.814815
191 TXE 0.555556 0.881579
192 OMR 0.555556 0.82716
193 TYM 0.555556 0.905405
194 ITT 0.555556 0.915493
195 5AD 0.552239 0.768116
196 A2R 0.551724 0.957747
197 LPA AMP 0.55102 0.814815
198 NSS 0.550562 0.776471
199 DSZ 0.550562 0.776471
200 LSS 0.550562 0.758621
201 YLB 0.55 0.817073
202 YLC 0.55 0.8375
203 4TC 0.55 0.87013
204 AP0 0.55 0.87013
205 P5A 0.549451 0.741573
206 J4G 0.549451 0.918919
207 139 0.54902 0.848101
208 A4P 0.544554 0.819277
209 NVA LMS 0.544444 0.75
210 GJV 0.544304 0.769231
211 7D7 0.544118 0.763889
212 9K8 0.543478 0.711111
213 A7D 0.54321 0.797297
214 AF3 ADP 3PG 0.54 0.835443
215 6K6 0.539326 0.957143
216 IOT 0.539216 0.829268
217 LEU LMS 0.538462 0.75
218 A3G 0.538462 0.797297
219 A5D 0.535714 0.808219
220 7MC 0.534653 0.817073
221 YLA 0.533981 0.817073
222 T5A 0.533981 0.817073
223 ADJ 0.533981 0.82716
224 KAA 0.532609 0.75
225 GSU 0.532609 0.776471
226 7RA 0.531646 0.985507
227 SFG 0.53012 0.77027
228 HFD 0.529412 0.918919
229 JSQ 0.529412 0.918919
230 SAH 0.529412 0.763158
231 AYB 0.528846 0.807229
232 CNA 0.528846 0.905405
233 N6P 0.527473 0.942029
234 8BR 0.525 0.931507
235 F2R 0.52381 0.839506
236 80F 0.523364 0.817073
237 Y3J 0.521127 0.746479
238 YSA 0.520833 0.776471
239 7RP 0.518987 0.955882
240 NAD 0.518868 0.930556
241 G A A A 0.518868 0.87013
242 COD 0.518868 0.788235
243 BTX 0.518868 0.839506
244 MHZ 0.518072 0.714286
245 SA8 0.517647 0.725
246 6AD 0.517241 0.883117
247 BT5 0.514019 0.829268
248 DZD 0.514019 0.858974
249 RMB 0.5125 0.898551
250 SAI 0.511628 0.753247
251 AV2 0.511364 0.890411
252 8PZ 0.510417 0.776471
253 A3D 0.509259 0.917808
254 A3S 0.506024 0.808219
255 3AT 0.505747 0.943662
256 SAM 0.505747 0.707317
257 SMM 0.505618 0.702381
258 NA7 0.505376 0.931507
259 B1U 0.505155 0.733333
260 AMP NAD 0.504673 0.90411
261 4TA 0.504673 0.804878
262 NO7 0.5 0.905405
263 G 0.5 0.905405
264 5GP 0.5 0.905405
265 NEC 0.5 0.743243
266 EEM 0.5 0.707317
267 AAT 0.5 0.725
268 M24 0.495495 0.848101
269 YLY 0.495495 0.807229
270 7C5 0.494949 0.815789
271 DAT 0.494118 0.878378
272 A3T 0.494118 0.819444
273 FAI 0.493827 0.888889
274 P2P 0.493827 0.928571
275 1RB 0.493671 0.911765
276 NAE 0.491071 0.893333
277 NAJ PZO 0.490909 0.846154
278 U A 0.490909 0.906667
279 A G 0.490741 0.881579
280 KOY 0.490196 0.8
281 LQJ 0.489796 0.916667
282 TM1 0.489583 0.771084
283 A A A 0.489362 0.90411
284 A6D 0.489362 0.740741
285 PO4 PO4 A A A A PO4 0.489362 0.901408
286 S7M 0.488889 0.707317
287 DTP 0.488636 0.878378
288 RBZ 0.4875 0.873239
289 101 0.4875 0.902778
290 EAD 0.486957 0.848101
291 NAQ 0.486726 0.87013
292 U A G G 0.486239 0.881579
293 4YB 0.485149 0.758621
294 NDE 0.483051 0.931507
295 ZID 0.482456 0.917808
296 N0B 0.482456 0.817073
297 N5O 0.481481 0.76
298 WSA 0.480769 0.785714
299 RGT 0.479592 0.931507
300 ARU 0.478723 0.835443
301 GGZ 0.478261 0.8
302 JLN 0.47561 0.863014
303 ANZ 0.475248 0.820513
304 ACK 0.475 0.885714
305 QQY 0.475 0.837838
306 NAJ PYZ 0.473684 0.804878
307 GEK 0.473118 0.734177
308 AVV 0.473118 0.87013
309 S8M 0.473118 0.779221
310 3AD 0.472973 0.828571
311 A U 0.471698 0.868421
312 P1H 0.470588 0.82716
313 N5A 0.46988 0.733333
314 0UM 0.468085 0.716049
315 RVP 0.467532 0.847222
316 649 0.466667 0.741573
317 Z5A 0.465517 0.776471
318 PMO 0.464286 0.873239
319 SXZ 0.463918 0.707317
320 62X 0.463158 0.682353
321 QQX 0.4625 0.826667
322 8Q2 0.462264 0.75
323 2VA 0.45977 0.797297
324 IMP 0.458824 0.90411
325 CC5 0.458333 0.84058
326 K15 0.458333 0.698795
327 AS 0.457831 0.855263
328 DDS 0.455556 0.851351
329 V1N 0.455446 0.943662
330 NJP 0.454545 0.918919
331 7DD 0.453488 0.957143
332 G7M 0.453488 0.87013
333 93A 0.453488 0.804878
334 3D1 0.453333 0.77027
335 3L1 0.453333 0.77027
336 EO7 0.452381 0.785714
337 NDC 0.45082 0.87013
338 FB0 0.45082 0.781609
339 0WD 0.45045 0.894737
340 NVA 2AD 0.449438 0.75641
341 2FA 0.447368 0.810811
342 26A 0.447368 0.76
343 CMP 0.447059 0.927536
344 2BA 0.447059 0.914286
345 D3Y 0.446809 0.786667
346 VRT 0.444444 0.766234
347 APU 0.444444 0.893333
348 KB1 0.444444 0.716049
349 SO8 0.444444 0.786667
350 FDA 0.443548 0.809524
351 PUA 0.443478 0.858974
352 ODP 0.441441 0.883117
353 6FA 0.44 0.817073
354 103 0.439024 0.861111
355 RP1 0.439024 0.864865
356 SP1 0.439024 0.864865
357 3NZ 0.438776 0.779221
358 A C A C 0.438596 0.846154
359 7DT 0.438202 0.957143
360 NDP 0.436364 0.894737
361 NPW 0.436364 0.860759
362 MTP 0.434211 0.727273
363 FAD 0.433071 0.82716
364 SFD 0.433071 0.712766
365 FAS 0.433071 0.82716
366 ZZB 0.432432 0.792683
367 NZQ 0.432432 0.883117
368 IRN 0.432432 0.867647
369 TXP 0.432432 0.894737
370 62F 0.430769 0.8375
371 FNK 0.430769 0.781609
372 128 0.429907 0.752941
373 PAX 0.428571 0.82716
374 6MD 0.428571 0.805556
375 1DA 0.428571 0.842857
376 9BG 0.428571 0.87013
377 SLU 0.426087 0.767442
378 XNP 0.424779 0.848101
379 HZ2 0.424528 0.728395
380 12D 0.424528 0.761905
381 5F1 0.423077 0.72973
382 ETB 0.422414 0.809524
383 DCA 0.422414 0.8
384 F0P 0.422018 0.725
385 ERJ 0.421687 0.777778
386 GUO 0.421053 0.864865
387 WMP 0.421053 0.864865
388 OZP 0.420561 0.725
389 FAY 0.416667 0.8375
390 HY8 0.416667 0.728395
391 38Y 0.415929 0.804878
392 5J9 0.415842 0.728395
393 0T1 0.415254 0.8
394 COA 0.415254 0.8
395 KH3 0.415094 0.690476
396 N01 0.413793 0.90411
397 FMP 0.413793 0.871429
398 U A C C 0.413793 0.857143
399 RFL 0.413534 0.797619
400 NMN AMP PO4 0.412281 0.868421
401 GP2 0.408602 0.858974
402 GDP 0.408602 0.893333
403 NAP 0.408333 0.944444
404 NOC 0.407895 0.760563
405 2ER 0.405941 0.831169
406 1PR 0.405941 0.820513
407 P5F 0.405797 0.8
408 30N 0.404959 0.731183
409 CAO 0.404959 0.772727
410 COS 0.404959 0.781609
411 AMX 0.404959 0.809524
412 TAP 0.404959 0.906667
413 XMP 0.402299 0.891892
414 G2P 0.402062 0.858974
415 APC G U 0.401709 0.833333
416 CMX 0.401639 0.8
417 SCO 0.401639 0.8
418 U A A U 0.401639 0.906667
419 NA0 0.401639 0.931507
420 9JJ 0.40146 0.8375
421 F2N 0.4 0.790698
422 N37 0.4 0.730769
Ligand no: 2; Ligand: TAD; Similar ligands found: 245
No: Ligand ECFP6 Tc MDL keys Tc
1 TAD 1 1
2 RBY 0.659794 0.923077
3 ADV 0.659794 0.923077
4 APC 0.632653 0.923077
5 A12 0.631579 0.923077
6 AP2 0.631579 0.923077
7 A 0.578947 0.858974
8 AMP 0.578947 0.858974
9 CA0 0.564356 0.886076
10 ABM 0.561224 0.8375
11 A2D 0.561224 0.884615
12 45A 0.561224 0.8375
13 ACP 0.558824 0.910256
14 KG4 0.558824 0.886076
15 ACQ 0.552381 0.910256
16 8LH 0.551402 0.851852
17 BA3 0.55 0.884615
18 M33 0.54902 0.873418
19 ADX 0.54902 0.823529
20 5AL 0.54717 0.873418
21 ADP 0.544554 0.884615
22 B4P 0.544554 0.884615
23 AP5 0.544554 0.884615
24 8LQ 0.541284 0.875
25 SRA 0.540816 0.8625
26 AN2 0.539216 0.873418
27 AT4 0.539216 0.898734
28 AR6 0.538462 0.884615
29 APR 0.538462 0.884615
30 GAP 0.537736 0.839506
31 6YZ 0.537037 0.910256
32 9ZD 0.536364 0.831325
33 9ZA 0.536364 0.831325
34 8QN 0.536364 0.873418
35 AU1 0.533981 0.8625
36 APC MG 0.533333 0.884615
37 8LE 0.53271 0.841463
38 4AD 0.531532 0.8875
39 WAQ 0.530973 0.876543
40 DQV 0.529412 0.897436
41 ATP 0.528846 0.884615
42 HEJ 0.528846 0.884615
43 50T 0.528846 0.85
44 DAL AMP 0.527273 0.85
45 ADP MG 0.524272 0.858974
46 SON 0.524272 0.898734
47 PRX 0.52381 0.817073
48 AQP 0.52381 0.884615
49 5FA 0.52381 0.884615
50 TAT 0.523364 0.898734
51 T99 0.523364 0.898734
52 SRP 0.522936 0.875
53 AGS 0.518868 0.8875
54 SAP 0.518868 0.8875
55 ATP MG 0.518868 0.858974
56 ADP PO3 0.518868 0.858974
57 AD9 0.518868 0.8625
58 HQG 0.518182 0.873418
59 AMO 0.517857 0.898734
60 PAJ 0.517857 0.833333
61 DZD 0.515625 0.901235
62 ANP 0.509259 0.8625
63 OOB 0.508929 0.873418
64 PR8 0.504348 0.845238
65 LAD 0.504348 0.855422
66 B5V 0.504348 0.851852
67 00A 0.5 0.831325
68 AHX 0.5 0.865854
69 1ZZ 0.5 0.813953
70 TXA 0.5 0.875
71 MAP 0.5 0.841463
72 LMS 0.5 0.781609
73 DLL 0.5 0.873418
74 PTJ 0.5 0.821429
75 ATF 0.5 0.851852
76 XAH 0.495798 0.835294
77 MYR AMP 0.495726 0.793103
78 3UK 0.495652 0.8625
79 OAD 0.495652 0.886076
80 OZV 0.495575 0.884615
81 5SV 0.495575 0.8
82 3DH 0.494949 0.728395
83 A1R 0.491228 0.876543
84 A3R 0.491228 0.876543
85 AHZ 0.487805 0.857143
86 B5Y 0.487395 0.841463
87 3OD 0.487179 0.886076
88 NB8 0.487179 0.865854
89 ME8 0.487179 0.835294
90 A22 0.486726 0.873418
91 ALF ADP 0.486486 0.797619
92 ADP ALF 0.486486 0.797619
93 ARG AMP 0.483607 0.784091
94 9X8 0.482759 0.8875
95 25A 0.482456 0.860759
96 VO4 ADP 0.482143 0.85
97 ADP VO4 0.482143 0.85
98 4UV 0.479339 0.841463
99 9SN 0.478992 0.821429
100 ADQ 0.478261 0.8625
101 LAQ 0.475806 0.879518
102 FA5 0.475 0.875
103 YAP 0.475 0.864198
104 B5M 0.475 0.841463
105 BIS 0.474576 0.831325
106 TSB 0.473684 0.795455
107 A5A 0.473214 0.784091
108 G5A 0.472727 0.777778
109 5X8 0.472222 0.7625
110 LPA AMP 0.472 0.857143
111 4UU 0.471545 0.841463
112 GA7 0.471545 0.851852
113 7MD 0.471545 0.835294
114 4UW 0.468254 0.811765
115 6V0 0.468254 0.843373
116 TYR AMP 0.467213 0.841463
117 VMS 0.464912 0.766667
118 54H 0.464912 0.766667
119 OMR 0.464567 0.825581
120 FYA 0.462185 0.85
121 DSH 0.461538 0.72619
122 AOC 0.461538 0.75
123 8X1 0.46087 0.752688
124 48N 0.460317 0.865854
125 YLP 0.460317 0.816092
126 25L 0.458333 0.873418
127 5AS 0.457944 0.73913
128 ADP BMA 0.457627 0.839506
129 TXD 0.456693 0.853659
130 NAX 0.456693 0.845238
131 NAI 0.456693 0.853659
132 SSA 0.45614 0.797753
133 AMP DBH 0.455285 0.817073
134 F2R 0.454545 0.816092
135 A A 0.453782 0.8375
136 5CD 0.453608 0.734177
137 TXE 0.453125 0.853659
138 DSZ 0.452991 0.797753
139 NSS 0.452991 0.797753
140 LSS 0.452991 0.76087
141 ADN 0.452632 0.769231
142 XYA 0.452632 0.769231
143 RAB 0.452632 0.769231
144 52H 0.452174 0.758242
145 ATP A A A 0.45082 0.848101
146 ATP A 0.45082 0.848101
147 DTA 0.45 0.7625
148 JB6 0.45 0.876543
149 7MC 0.449612 0.816092
150 YLB 0.449612 0.816092
151 YLC 0.449612 0.835294
152 4TC 0.449612 0.888889
153 5CA 0.448276 0.797753
154 53H 0.448276 0.758242
155 TIZ 0.446809 0.653846
156 LEU LMS 0.445378 0.752688
157 DND 0.445312 0.875
158 NXX 0.445312 0.875
159 M24 0.445255 0.802326
160 IMO 0.443396 0.822785
161 5N5 0.443299 0.746835
162 IOT 0.442748 0.806818
163 TYM 0.44186 0.875
164 GSU 0.441667 0.777778
165 KAA 0.441667 0.771739
166 P5A 0.441667 0.763441
167 G3A 0.44 0.843373
168 YLA 0.439394 0.816092
169 S4M 0.439252 0.67033
170 A4D 0.438776 0.769231
171 AP0 0.438462 0.821429
172 BT5 0.437037 0.870588
173 NVA LMS 0.436975 0.752688
174 AFH 0.436508 0.833333
175 AR6 AR6 0.436508 0.8375
176 G5P 0.436508 0.843373
177 AYB 0.43609 0.806818
178 CNA 0.43609 0.875
179 M2T 0.435644 0.694118
180 A3P 0.435185 0.858974
181 UP5 0.434109 0.864198
182 80F 0.433824 0.858824
183 SAH 0.433628 0.765432
184 GTA 0.433071 0.813953
185 H1Q 0.432432 0.825
186 MTA 0.431373 0.728395
187 AF3 ADP 3PG 0.430769 0.811765
188 NAD 0.42963 0.873418
189 AMP NAD 0.42963 0.85
190 7D5 0.427184 0.802469
191 9K8 0.42623 0.715789
192 GJV 0.425926 0.689655
193 EP4 0.425743 0.690476
194 6RE 0.424528 0.697674
195 A4P 0.424242 0.777778
196 YSA 0.424 0.777778
197 A2P 0.422018 0.846154
198 NAJ PZO 0.42029 0.8
199 SLU 0.42029 0.808989
200 COD 0.419118 0.829545
201 BTX 0.419118 0.880952
202 3AM 0.419048 0.822785
203 SMM 0.418803 0.707865
204 NAQ 0.41844 0.821429
205 139 0.41791 0.845238
206 SAM 0.417391 0.712644
207 V3L 0.417391 0.860759
208 7C5 0.417323 0.75
209 UPA 0.416667 0.853659
210 J7C 0.416667 0.705882
211 5AD 0.416667 0.679487
212 8PZ 0.416 0.797753
213 ZID 0.415493 0.8625
214 KOY 0.415385 0.756098
215 A7D 0.414414 0.775
216 YLY 0.414286 0.806818
217 PPS 0.413793 0.802326
218 A3D 0.413043 0.8625
219 B1U 0.412698 0.71875
220 PAP 0.412281 0.871795
221 FB0 0.412162 0.802198
222 NAE 0.411348 0.841463
223 4YB 0.410853 0.76087
224 EAD 0.409722 0.823529
225 649 0.409091 0.763441
226 WSA 0.409091 0.786517
227 NAJ PYZ 0.408451 0.764045
228 T5A 0.407407 0.837209
229 ADJ 0.407407 0.804598
230 SFG 0.40708 0.75
231 J4G 0.406504 0.864198
232 N0B 0.405594 0.816092
233 A3N 0.40367 0.719512
234 2A5 0.403509 0.839506
235 A2R 0.403361 0.873418
236 SXZ 0.403226 0.732558
237 ZAS 0.401869 0.702381
238 AAT 0.401709 0.729412
239 EEM 0.401709 0.693182
240 ARU 0.401639 0.770115
241 SA8 0.4 0.709302
242 ATR 0.4 0.858974
243 7D3 0.4 0.82716
244 A5D 0.4 0.7625
245 6MZ 0.4 0.825
Ligand no: 3; Ligand: TIA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TIA 1 1
2 TIZ 0.666667 0.830189
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XK9; Ligand: P34; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1xk9.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4BUY F37 None
Pocket No.: 2; Query (leader) PDB : 1XK9; Ligand: P34; 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: 1xk9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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