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 4 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 4 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 4 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
Ligand no: 1; Ligand: 50T; Similar ligands found: 365
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 AP5 0.773333 0.931507
7 B4P 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 CA0 0.753247 0.906667
13 M33 0.753247 0.918919
14 SAP 0.746835 0.907895
15 AGS 0.746835 0.907895
16 ATP 0.74359 0.958333
17 HEJ 0.74359 0.958333
18 ACP 0.74359 0.932432
19 KG4 0.74359 0.906667
20 PRX 0.734177 0.881579
21 AR6 0.734177 0.931507
22 APR 0.734177 0.931507
23 AQP 0.734177 0.958333
24 5FA 0.734177 0.958333
25 45A 0.733333 0.905405
26 ABM 0.733333 0.905405
27 AD9 0.725 0.986111
28 A12 0.714286 0.92
29 AP2 0.714286 0.92
30 ACQ 0.707317 0.932432
31 ANP 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 6YZ 0.682353 0.932432
39 8LH 0.682353 0.87013
40 5SV 0.678161 0.8375
41 ADP MG 0.675 0.90411
42 HQG 0.674419 0.945205
43 APC 0.670732 0.92
44 4AD 0.670455 0.883117
45 A22 0.666667 0.945205
46 TAT 0.666667 0.92
47 8LQ 0.666667 0.87013
48 T99 0.666667 0.92
49 ADP VO4 0.662791 0.945205
50 VO4 ADP 0.662791 0.945205
51 ADP PO3 0.662651 0.90411
52 ATP MG 0.662651 0.90411
53 ADV 0.662651 0.894737
54 RBY 0.662651 0.894737
55 OOB 0.659091 0.893333
56 25A 0.659091 0.931507
57 OZV 0.659091 0.931507
58 8QN 0.659091 0.893333
59 A1R 0.651685 0.871795
60 ADQ 0.651685 0.906667
61 A3R 0.651685 0.871795
62 PAJ 0.651685 0.85
63 AMO 0.651685 0.894737
64 GAP 0.647059 0.857143
65 AHX 0.644444 0.860759
66 DLL 0.644444 0.893333
67 00A 0.644444 0.848101
68 APC MG 0.642857 0.88
69 3UK 0.637363 0.881579
70 9X8 0.637363 0.883117
71 OAD 0.637363 0.906667
72 SON 0.634146 0.894737
73 PR8 0.630435 0.817073
74 LAD 0.630435 0.82716
75 B5V 0.630435 0.87013
76 WAQ 0.630435 0.848101
77 LMS 0.628205 0.795181
78 FYA 0.623656 0.893333
79 TXA 0.623656 0.894737
80 PTJ 0.623656 0.860759
81 BIS 0.623656 0.896104
82 1ZZ 0.623656 0.807229
83 NB8 0.623656 0.860759
84 ME8 0.623656 0.807229
85 3OD 0.623656 0.906667
86 25L 0.617021 0.945205
87 ADP ALF 0.613636 0.858974
88 ALF ADP 0.613636 0.858974
89 MAP 0.611111 0.933333
90 DAL AMP 0.611111 0.868421
91 9SN 0.610526 0.8375
92 9ZA 0.604396 0.871795
93 9ZD 0.604396 0.871795
94 FA5 0.604167 0.87013
95 B5Y 0.604167 0.858974
96 YAP 0.604167 0.858974
97 B5M 0.604167 0.858974
98 NAI 0.60396 0.871795
99 XAH 0.597938 0.807229
100 RAB 0.597222 0.833333
101 XYA 0.597222 0.833333
102 ADN 0.597222 0.833333
103 AOC 0.592593 0.810811
104 4UV 0.591837 0.858974
105 NAX 0.588235 0.839506
106 G3A 0.585859 0.884615
107 5AS 0.583333 0.75
108 H1Q 0.581395 0.944444
109 5N5 0.581081 0.808219
110 AFH 0.58 0.85
111 G5P 0.58 0.884615
112 GA7 0.58 0.894737
113 4UU 0.58 0.858974
114 DQV 0.574257 0.918919
115 GTA 0.574257 0.851852
116 A4D 0.573333 0.808219
117 5CD 0.573333 0.794521
118 LAQ 0.568627 0.807229
119 ADP BMA 0.568421 0.881579
120 DTA 0.564103 0.776316
121 YLP 0.563107 0.788235
122 48N 0.563107 0.860759
123 A A 0.5625 0.931507
124 AP0 0.561905 0.860759
125 YLC 0.561905 0.807229
126 G5A 0.561798 0.75
127 BTX 0.559633 0.809524
128 4UW 0.557692 0.82716
129 NXX 0.557692 0.894737
130 DND 0.557692 0.894737
131 UP5 0.557692 0.883117
132 6V0 0.557692 0.860759
133 TXD 0.557692 0.871795
134 2A5 0.556818 0.881579
135 JB6 0.556701 0.848101
136 ATP A 0.555556 0.891892
137 ATP A A A 0.555556 0.891892
138 A3P 0.552941 0.930556
139 TYM 0.552381 0.87013
140 TXE 0.552381 0.871795
141 OMR 0.552381 0.819277
142 EP4 0.551282 0.74359
143 MYR AMP 0.55102 0.785714
144 ATR 0.550562 0.930556
145 PAP 0.550562 0.944444
146 7D5 0.55 0.866667
147 PPS 0.549451 0.839506
148 4TC 0.54717 0.860759
149 UPA 0.54717 0.871795
150 YLB 0.54717 0.788235
151 ADJ 0.546296 0.819277
152 TYR AMP 0.544554 0.835443
153 M2T 0.544304 0.725
154 3DH 0.54321 0.763158
155 A4P 0.542056 0.811765
156 7D3 0.541176 0.868421
157 BT5 0.540541 0.8
158 GMV 0.537634 0.909091
159 MTA 0.5375 0.763158
160 IOT 0.537037 0.8
161 3AM 0.536585 0.916667
162 F2R 0.536364 0.831325
163 80F 0.535714 0.809524
164 A2P 0.534884 0.916667
165 ITT 0.534091 0.90411
166 7D4 0.534091 0.868421
167 ARG AMP 0.533981 0.797619
168 7MD 0.533981 0.829268
169 139 0.53211 0.839506
170 YLA 0.53211 0.788235
171 T5A 0.53211 0.809524
172 A2R 0.531915 0.945205
173 AMP DBH 0.529412 0.881579
174 TAD 0.528846 0.85
175 CNA 0.527273 0.894737
176 AYB 0.527273 0.77907
177 A5A 0.526882 0.776471
178 TSB 0.526316 0.788235
179 6RE 0.52381 0.75
180 SSA 0.521277 0.770115
181 AR6 AR6 0.519231 0.88
182 NAD 0.517857 0.893333
183 COD 0.517857 0.781609
184 52H 0.515789 0.75
185 54H 0.515789 0.758621
186 VMS 0.515789 0.758621
187 NSS 0.515464 0.770115
188 DSZ 0.515464 0.770115
189 ZAS 0.511905 0.75641
190 J7C 0.511628 0.759494
191 IMO 0.511628 0.890411
192 A3N 0.511628 0.776316
193 5X8 0.511111 0.753247
194 HFD 0.51087 0.907895
195 JSQ 0.51087 0.907895
196 53H 0.510417 0.75
197 5CA 0.510417 0.770115
198 8X1 0.510417 0.725275
199 NVA LMS 0.510204 0.725275
200 9K8 0.51 0.688172
201 AHZ 0.509434 0.785714
202 A3D 0.508772 0.881579
203 2AM 0.506024 0.930556
204 S4M 0.505747 0.659091
205 6MZ 0.505747 0.917808
206 V3L 0.505376 0.931507
207 LEU LMS 0.50505 0.725275
208 LPA AMP 0.504673 0.785714
209 6AD 0.5 0.873418
210 NAQ 0.5 0.8375
211 P5A 0.5 0.717391
212 LSS 0.5 0.733333
213 MAO 0.5 0.75
214 DSH 0.5 0.716049
215 NO7 0.5 0.894737
216 N0B 0.495798 0.788235
217 YLY 0.495726 0.77907
218 M24 0.495726 0.817073
219 AF3 ADP 3PG 0.495413 0.82716
220 SAI 0.494624 0.746835
221 SFG 0.494505 0.74026
222 NAE 0.491525 0.858974
223 7MC 0.490909 0.809524
224 NA7 0.49 0.92
225 GJV 0.488636 0.740741
226 OVE 0.488372 0.893333
227 EAD 0.487603 0.839506
228 DZD 0.486957 0.85
229 5AD 0.486842 0.736111
230 GSU 0.485149 0.75
231 KAA 0.485149 0.725275
232 A5D 0.483871 0.776316
233 SA8 0.483871 0.698795
234 ZID 0.483333 0.881579
235 8PZ 0.480769 0.770115
236 ARU 0.48 0.82716
237 GGZ 0.479592 0.792683
238 AV2 0.479167 0.931507
239 SAH 0.478723 0.734177
240 NAJ PZO 0.478632 0.814815
241 0WD 0.478261 0.884615
242 YSA 0.47619 0.75
243 AVV 0.474747 0.860759
244 3AT 0.473684 0.931507
245 6IA 0.473684 0.82716
246 A7D 0.472527 0.766234
247 NDE 0.472 0.894737
248 P1H 0.472 0.819277
249 EEM 0.46875 0.702381
250 MHZ 0.467391 0.689655
251 71V 0.466667 0.896104
252 A3G 0.465909 0.789474
253 G A A A 0.465517 0.8375
254 AMP NAD 0.465517 0.868421
255 4TA 0.465517 0.776471
256 NDP 0.464912 0.884615
257 NDC 0.464567 0.8375
258 KOY 0.463636 0.769231
259 6C6 0.463158 0.87013
260 NAJ PYZ 0.46281 0.776471
261 Y3J 0.4625 0.716216
262 DAT 0.462366 0.868421
263 LQJ 0.462264 0.88
264 B1U 0.462264 0.709677
265 7D7 0.461538 0.733333
266 PO4 PO4 A A A A PO4 0.460784 0.864865
267 A6D 0.460784 0.714286
268 GEK 0.46 0.707317
269 6K6 0.46 0.917808
270 S7M 0.459184 0.682353
271 SMM 0.459184 0.678161
272 4YB 0.458716 0.733333
273 SAM 0.458333 0.682353
274 DTP 0.458333 0.868421
275 J4G 0.456311 0.883117
276 0UM 0.455446 0.690476
277 U A 0.453782 0.871795
278 7C5 0.453704 0.78481
279 AAT 0.453608 0.698795
280 FB0 0.453125 0.775281
281 A G 0.452991 0.848101
282 NPW 0.452174 0.851852
283 PGS 0.451613 0.848101
284 D5M 0.449438 0.866667
285 DA 0.449438 0.866667
286 NEC 0.449438 0.736842
287 U A G G 0.449153 0.848101
288 2SA 0.44898 0.894737
289 NZQ 0.448276 0.873418
290 FAS 0.44697 0.819277
291 FAD 0.44697 0.819277
292 A A A 0.446602 0.868421
293 FDA 0.446154 0.802326
294 V1N 0.444444 0.905405
295 NJP 0.444444 0.907895
296 AAM 0.444444 0.957747
297 6FA 0.442748 0.809524
298 WSA 0.442478 0.758621
299 C2R 0.44186 0.866667
300 AMZ 0.44186 0.878378
301 7DD 0.44086 0.944444
302 A3S 0.44086 0.8
303 8Q2 0.438596 0.744444
304 62X 0.436893 0.659091
305 N6P 0.436893 0.902778
306 SFD 0.43609 0.708333
307 AIR 0.433735 0.888889
308 N5O 0.433333 0.753247
309 K15 0.432692 0.674419
310 ODP 0.432203 0.873418
311 Z5A 0.432 0.75
312 NIA 0.431818 0.790123
313 A3T 0.431579 0.810811
314 649 0.429825 0.717391
315 DDS 0.428571 0.842105
316 XNP 0.428571 0.839506
317 7DT 0.427083 0.944444
318 RGT 0.425926 0.92
319 9JJ 0.425532 0.851852
320 N5A 0.423913 0.727273
321 TXP 0.423729 0.884615
322 FNK 0.423358 0.775281
323 62F 0.423358 0.829268
324 NVA 2AD 0.42268 0.75
325 APU 0.422414 0.858974
326 A U 0.422414 0.835443
327 101 0.422222 0.866667
328 3AD 0.421687 0.794521
329 KB1 0.420561 0.690476
330 FAY 0.42029 0.829268
331 P5F 0.41958 0.793103
332 7RP 0.417582 0.915493
333 S8M 0.417476 0.75
334 RFL 0.417266 0.790698
335 NMN AMP PO4 0.416667 0.835443
336 FAI 0.413043 0.878378
337 AS 0.413043 0.822785
338 7RA 0.413043 0.944444
339 OZP 0.412281 0.698795
340 SXZ 0.411215 0.682353
341 SP1 0.411111 0.831169
342 ACK 0.411111 0.849315
343 QQY 0.411111 0.805195
344 RP1 0.411111 0.831169
345 128 0.408696 0.747126
346 8BR 0.408602 0.894737
347 EO7 0.408602 0.758621
348 9BG 0.408333 0.860759
349 CC5 0.407407 0.805556
350 TM1 0.407407 0.744186
351 CMP 0.404255 0.888889
352 2BA 0.404255 0.876712
353 F2N 0.40411 0.784091
354 GP3 0.40404 0.884615
355 12D 0.403509 0.755814
356 HZ2 0.403509 0.722892
357 ETB 0.403226 0.802326
358 DCA 0.403226 0.793103
359 2VA 0.402062 0.789474
360 NAP 0.401575 0.906667
361 GDP 0.4 0.883117
362 26A 0.4 0.753247
363 QQX 0.4 0.794872
364 PUA 0.4 0.85
365 ZZB 0.4 0.785714
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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