Receptor
PDB id Resolution Class Description Source Keywords
4BRE 1.6 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II (CLOSED) IN COMPLEX WITH TRANSITION STATE MIMIC ADENOSINE 5' PHOSPHOVAN LEGIONELLA PNEUMOPHILA HYDROLASE APYRASE ATPASE ADPASE CD39 PURINERGIC SIGNALLDOMAIN ROTATION TRANSITION STATE NTPDASE
Ref.: CRYSTALLOGRAPHIC SNAPSHOTS ALONG THE REACTION PATHW NUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASES STRUCTURE V. 21 1460 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1397;
A:1397;
 Invalid;
Invalid;
 none;
none;
 submit data
24.305 Mg [Mg+2...
NA A:1395;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
MES A:1398;
B:1397;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
50T B:1395;
A:1396;
 Valid;
Valid;
 none;
none;
 submit data
465.184 C10 H17 N5 O11 P V c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AAQ 2 Å EC: 3.6.1.5 CRYSTAL STRUCTURE OF LP1NTPDASE FROM LEGIONELLA PNEUMOPHILA IN COMPLEX WITH THE INHIBITOR ARL 67156 LEGIONELLA PNEUMOPHILA ADENOSINE TRIPHOSPHATASE NTPDASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A LEGIONELLA PNEUMOPHILA ECTO -TRIPHOSPHATE DIPHOSPHOHYDROLASE, A STRUCTURAL AND FUNCTIONAL HOMOLOG OF THE EUKARYOTIC NTPDASES STRUCTURE V. 18 228 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4BRA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4BR7 - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
3 4BRI - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
4 4BRL - GMV C10 H17 N5 O12 P V c1nc2c(n1[....
5 4BRQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 4BRG - GMP C10 H13 N5 O5 c1nc2c(n1[....
7 4BRF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 3AAQ Ki = 0.5 mM ARU C15 H24 Br2 N5 O12 P3 CCN(CC)c1c....
9 4BRH - TMV C12 H21 N4 O8 P S V Cc1c(sc[n+....
10 4BRN - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 4BRC - AU1 C10 H16 N6 O9 P2 c1nc(c2c(n....
12 4BRE - 50T C10 H17 N5 O11 P V c1nc(c2c(n....
13 4BRK - UNP C9 H16 N3 O14 P3 C1=CN(C(=O....
14 4BRD - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
15 3AAR - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 50T; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 50T 1 1
2 A2D 0.805556 0.931507
3 BA3 0.783784 0.931507
4 ADX 0.776316 0.839506
5 ADP 0.773333 0.958333
6 B4P 0.773333 0.931507
7 AP5 0.773333 0.931507
8 AMP 0.763889 0.957747
9 A 0.763889 0.957747
10 AN2 0.763158 0.945205
11 AT4 0.763158 0.92
12 M33 0.753247 0.918919
13 CA0 0.753247 0.906667
14 AGS 0.746835 0.907895
15 ACP 0.74359 0.932432
16 HEJ 0.74359 0.958333
17 ATP 0.74359 0.958333
18 KG4 0.74359 0.906667
19 5FA 0.734177 0.958333
20 AQP 0.734177 0.958333
21 AR6 0.734177 0.931507
22 PRX 0.734177 0.881579
23 APR 0.734177 0.931507
24 ABM 0.733333 0.905405
25 45A 0.733333 0.905405
26 AMP MG 0.72973 0.916667
27 AD9 0.725 0.986111
28 AP2 0.714286 0.92
29 A12 0.714286 0.92
30 ANP 0.707317 0.932432
31 ACQ 0.707317 0.932432
32 SRA 0.706667 0.906667
33 SRP 0.702381 0.87013
34 5AL 0.698795 0.893333
35 8LE 0.698795 0.858974
36 ATF 0.690476 0.92
37 AU1 0.6875 0.932432
38 8LH 0.682353 0.87013
39 6YZ 0.682353 0.932432
40 5SV 0.678161 0.8375
41 ADP MG 0.675 0.90411
42 ADP BEF 0.675 0.90411
43 HQG 0.674419 0.945205
44 APC 0.670732 0.92
45 4AD 0.670455 0.883117
46 TAT 0.666667 0.92
47 QA7 0.666667 0.858974
48 A22 0.666667 0.945205
49 T99 0.666667 0.92
50 8LQ 0.666667 0.87013
51 RBY 0.662651 0.894737
52 ATP MG 0.662651 0.90411
53 ADP PO3 0.662651 0.90411
54 ADV 0.662651 0.894737
55 OOB 0.659091 0.893333
56 8QN 0.659091 0.893333
57 OZV 0.659091 0.931507
58 25A 0.659091 0.931507
59 A1R 0.651685 0.871795
60 PAJ 0.651685 0.85
61 A3R 0.651685 0.871795
62 ADQ 0.651685 0.906667
63 AMO 0.651685 0.894737
64 GAP 0.647059 0.857143
65 00A 0.644444 0.848101
66 JNT 0.644444 0.906667
67 AHX 0.644444 0.860759
68 DLL 0.644444 0.893333
69 APC MG 0.642857 0.88
70 V2G 0.639535 0.860759
71 OAD 0.637363 0.906667
72 3UK 0.637363 0.881579
73 9X8 0.637363 0.883117
74 BEF ADP 0.635294 0.905405
75 SON 0.634146 0.894737
76 WAQ 0.630435 0.848101
77 PR8 0.630435 0.817073
78 B5V 0.630435 0.87013
79 LAD 0.630435 0.82716
80 LMS 0.628205 0.795181
81 3OD 0.623656 0.906667
82 FYA 0.623656 0.893333
83 ME8 0.623656 0.807229
84 1ZZ 0.623656 0.807229
85 TXA 0.623656 0.894737
86 PTJ 0.623656 0.860759
87 NB8 0.623656 0.860759
88 BIS 0.623656 0.896104
89 25L 0.617021 0.945205
90 VO4 ADP 0.613636 0.958904
91 ALF ADP 0.613636 0.858974
92 ANP MG 0.613636 0.893333
93 MAP 0.611111 0.933333
94 DAL AMP 0.611111 0.868421
95 9SN 0.610526 0.8375
96 9ZA 0.604396 0.871795
97 9ZD 0.604396 0.871795
98 B5M 0.604167 0.858974
99 KMQ 0.604167 0.894737
100 B5Y 0.604167 0.858974
101 FA5 0.604167 0.87013
102 NAI 0.60396 0.871795
103 XAH 0.597938 0.807229
104 ADN 0.597222 0.833333
105 XYA 0.597222 0.833333
106 RAB 0.597222 0.833333
107 AOC 0.592593 0.810811
108 4UV 0.591837 0.858974
109 NAX 0.588235 0.839506
110 G3A 0.585859 0.884615
111 5AS 0.583333 0.75
112 H1Q 0.581395 0.944444
113 5N5 0.581081 0.808219
114 G5P 0.58 0.884615
115 4UU 0.58 0.858974
116 AFH 0.58 0.85
117 GA7 0.58 0.894737
118 DQV 0.574257 0.918919
119 GTA 0.574257 0.851852
120 A4D 0.573333 0.808219
121 5CD 0.573333 0.794521
122 LAQ 0.568627 0.807229
123 ADP BMA 0.568421 0.881579
124 DTA 0.564103 0.776316
125 YLP 0.563107 0.788235
126 48N 0.563107 0.860759
127 AP0 0.561905 0.860759
128 YLC 0.561905 0.807229
129 G5A 0.561798 0.75
130 BTX 0.559633 0.809524
131 6V0 0.557692 0.860759
132 4UW 0.557692 0.82716
133 UP5 0.557692 0.883117
134 DND 0.557692 0.894737
135 TXD 0.557692 0.871795
136 2A5 0.556818 0.881579
137 JB6 0.556701 0.848101
138 ATP A A A 0.555556 0.891892
139 ATP A 0.555556 0.891892
140 A3P 0.552941 0.930556
141 OMR 0.552381 0.819277
142 TYM 0.552381 0.87013
143 TXE 0.552381 0.871795
144 EP4 0.551282 0.74359
145 MYR AMP 0.55102 0.785714
146 ATR 0.550562 0.930556
147 PAP 0.550562 0.944444
148 7D5 0.55 0.866667
149 PPS 0.549451 0.839506
150 UPA 0.54717 0.871795
151 4TC 0.54717 0.860759
152 YLB 0.54717 0.788235
153 L3W 0.54717 0.894737
154 ADJ 0.546296 0.819277
155 M2T 0.544304 0.725
156 3DH 0.54321 0.763158
157 A4P 0.542056 0.811765
158 7D3 0.541176 0.868421
159 BT5 0.540541 0.8
160 GMV 0.537634 0.909091
161 MTA 0.5375 0.763158
162 IOT 0.537037 0.8
163 3AM 0.536585 0.916667
164 F2R 0.536364 0.831325
165 80F 0.535714 0.809524
166 A2P 0.534884 0.916667
167 7D4 0.534091 0.868421
168 ITT 0.534091 0.90411
169 7MD 0.533981 0.829268
170 ARG AMP 0.533981 0.797619
171 T5A 0.53211 0.809524
172 139 0.53211 0.839506
173 YLA 0.53211 0.788235
174 A2R 0.531915 0.945205
175 AMP DBH 0.529412 0.881579
176 TAD 0.528846 0.85
177 AYB 0.527273 0.77907
178 CNA 0.527273 0.894737
179 A5A 0.526882 0.776471
180 TSB 0.526316 0.788235
181 6RE 0.52381 0.75
182 SSA 0.521277 0.770115
183 LEU LMS 0.520408 0.722222
184 AR6 AR6 0.519231 0.88
185 NAD 0.517857 0.893333
186 COD 0.517857 0.781609
187 52H 0.515789 0.75
188 VMS 0.515789 0.758621
189 54H 0.515789 0.758621
190 DSZ 0.515464 0.770115
191 NSS 0.515464 0.770115
192 ZAS 0.511905 0.75641
193 A3N 0.511628 0.776316
194 IMO 0.511628 0.890411
195 J7C 0.511628 0.759494
196 5X8 0.511111 0.753247
197 JSQ 0.51087 0.907895
198 HFD 0.51087 0.907895
199 5CA 0.510417 0.770115
200 53H 0.510417 0.75
201 8X1 0.510417 0.725275
202 NVA LMS 0.510204 0.725275
203 9K8 0.51 0.688172
204 AHZ 0.509434 0.785714
205 A3D 0.508772 0.881579
206 2AM 0.506024 0.930556
207 S4M 0.505747 0.659091
208 6MZ 0.505747 0.917808
209 V3L 0.505376 0.931507
210 LPA AMP 0.504673 0.785714
211 P5A 0.5 0.717391
212 MAO 0.5 0.75
213 NO7 0.5 0.894737
214 6AD 0.5 0.873418
215 LSS 0.5 0.733333
216 DSH 0.5 0.716049
217 NAQ 0.5 0.8375
218 N0B 0.495798 0.788235
219 M24 0.495726 0.817073
220 YLY 0.495726 0.77907
221 ALF ADP 3PG 0.495413 0.82716
222 AF3 ADP 3PG 0.495413 0.82716
223 SAI 0.494624 0.746835
224 O02 0.494624 0.884615
225 SFG 0.494505 0.74026
226 NWW 0.493671 0.75
227 NAE 0.491525 0.858974
228 D4F 0.491525 0.807229
229 NAD TDB 0.490909 0.88
230 7MC 0.490909 0.809524
231 NAD IBO 0.490909 0.88
232 NA7 0.49 0.92
233 GJV 0.488636 0.740741
234 OVE 0.488372 0.893333
235 EAD 0.487603 0.839506
236 DZD 0.486957 0.85
237 5AD 0.486842 0.736111
238 KAA 0.485149 0.725275
239 GSU 0.485149 0.75
240 SA8 0.483871 0.698795
241 A5D 0.483871 0.776316
242 ZID 0.483333 0.881579
243 K3K 0.480769 0.792208
244 8PZ 0.480769 0.770115
245 ARU 0.48 0.82716
246 GGZ 0.479592 0.792683
247 AV2 0.479167 0.931507
248 SAH 0.478723 0.734177
249 NAJ PZO 0.478632 0.814815
250 0WD 0.478261 0.884615
251 CUU 0.478261 0.931507
252 YSA 0.47619 0.75
253 AVV 0.474747 0.860759
254 6IA 0.473684 0.82716
255 3AT 0.473684 0.931507
256 A7D 0.472527 0.766234
257 P1H 0.472 0.819277
258 NDE 0.472 0.894737
259 K3E 0.471698 0.782051
260 38V 0.471074 0.851852
261 EEM 0.46875 0.702381
262 MHZ 0.467391 0.689655
263 71V 0.466667 0.896104
264 A3G 0.465909 0.789474
265 4TA 0.465517 0.776471
266 AMP NAD 0.465517 0.868421
267 NDP 0.464912 0.884615
268 NDC 0.464567 0.8375
269 KOY 0.463636 0.769231
270 6C6 0.463158 0.87013
271 NAJ PYZ 0.46281 0.776471
272 Y3J 0.4625 0.716216
273 DAT 0.462366 0.868421
274 LQJ 0.462264 0.88
275 B1U 0.462264 0.709677
276 7D7 0.461538 0.733333
277 PO4 PO4 A A A A PO4 0.460784 0.864865
278 A6D 0.460784 0.714286
279 GEK 0.46 0.707317
280 6K6 0.46 0.917808
281 SMM 0.459184 0.678161
282 S7M 0.459184 0.682353
283 4YB 0.458716 0.733333
284 DTP 0.458333 0.868421
285 SAM 0.458333 0.682353
286 J4G 0.456311 0.883117
287 0UM 0.455446 0.690476
288 7C5 0.453704 0.78481
289 AAT 0.453608 0.698795
290 FB0 0.453125 0.775281
291 NPW 0.452174 0.851852
292 PGS 0.451613 0.848101
293 NEC 0.449438 0.736842
294 D5M 0.449438 0.866667
295 DA 0.449438 0.866667
296 2SA 0.44898 0.894737
297 NZQ 0.448276 0.873418
298 FAS 0.44697 0.819277
299 FAD 0.44697 0.819277
300 QXG 0.446602 0.747126
301 FDA 0.446154 0.802326
302 QXP 0.445545 0.755814
303 NJP 0.444444 0.907895
304 V1N 0.444444 0.905405
305 V47 0.444444 0.75
306 AAM 0.444444 0.957747
307 6FA 0.442748 0.809524
308 WSA 0.442478 0.758621
309 AMZ 0.44186 0.878378
310 C2R 0.44186 0.866667
311 A3S 0.44086 0.8
312 7DD 0.44086 0.944444
313 8Q2 0.438596 0.744444
314 62X 0.436893 0.659091
315 N6P 0.436893 0.902778
316 NWQ 0.436782 0.72973
317 SFD 0.43609 0.708333
318 AIR 0.433735 0.888889
319 N5O 0.433333 0.753247
320 K15 0.432692 0.674419
321 ODP 0.432203 0.873418
322 Z5A 0.432 0.75
323 NIA 0.431818 0.790123
324 A3T 0.431579 0.810811
325 KL2 0.430233 0.876712
326 649 0.429825 0.717391
327 XNP 0.428571 0.839506
328 DDS 0.428571 0.842105
329 R2V 0.428571 0.755814
330 7DT 0.427083 0.944444
331 RGT 0.425926 0.92
332 9JJ 0.425532 0.851852
333 O05 0.424528 0.811765
334 N5A 0.423913 0.727273
335 TXP 0.423729 0.884615
336 FNK 0.423358 0.775281
337 62F 0.423358 0.829268
338 K2H 0.423077 0.746835
339 NVA 2AD 0.42268 0.75
340 APU 0.422414 0.858974
341 101 0.422222 0.866667
342 K2W 0.422018 0.731707
343 3AD 0.421687 0.794521
344 KY2 0.421569 0.722892
345 KB1 0.420561 0.690476
346 FAY 0.42029 0.829268
347 P5F 0.41958 0.793103
348 NAD BBN 0.419118 0.831325
349 7RP 0.417582 0.915493
350 S8M 0.417476 0.75
351 RFL 0.417266 0.790698
352 NMN AMP PO4 0.416667 0.835443
353 K38 0.416667 0.769231
354 K2K 0.415094 0.728395
355 KYB 0.413462 0.722892
356 AS 0.413043 0.822785
357 7RA 0.413043 0.944444
358 FAI 0.413043 0.878378
359 OZP 0.412281 0.698795
360 K2R 0.411215 0.844156
361 SXZ 0.411215 0.682353
362 QQY 0.411111 0.805195
363 RP1 0.411111 0.831169
364 SP1 0.411111 0.831169
365 ACK 0.411111 0.849315
366 KYE 0.409091 0.705882
367 K3H 0.409091 0.740741
368 128 0.408696 0.747126
369 EO7 0.408602 0.758621
370 8BR 0.408602 0.894737
371 9BG 0.408333 0.860759
372 CC5 0.407407 0.805556
373 TM1 0.407407 0.744186
374 KY5 0.407407 0.716049
375 KXW 0.40708 0.698795
376 PLP AAD 0.406504 0.725275
377 2BA 0.404255 0.876712
378 CMP 0.404255 0.888889
379 F2N 0.40411 0.784091
380 GP3 0.40404 0.884615
381 HZ2 0.403509 0.722892
382 12D 0.403509 0.755814
383 DCA 0.403226 0.793103
384 ETB 0.403226 0.802326
385 NAD CJ3 0.402878 0.802326
386 2VA 0.402062 0.789474
387 KY8 0.401869 0.719512
388 Q34 0.401709 0.666667
389 NAP 0.401575 0.906667
390 ZZB 0.4 0.785714
391 NX8 0.4 0.707317
392 QQX 0.4 0.794872
393 PUA 0.4 0.85
394 GDP 0.4 0.883117
395 26A 0.4 0.753247
Similar Ligands (3D)
Ligand no: 1; Ligand: 50T; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GP2 0.8728
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AAQ; Ligand: ARU; 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: 3aaq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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