Receptor
PDB id Resolution Class Description Source Keywords
4BRC 1.3 Å EC: 3.6.1.5 LEGIONELLA PNEUMOPHILA NTPDASE1 CRYSTAL FORM II, CLOSED, MG AMPNP COMPLEX 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
AU1 A:1397;
B:1399;
 Valid;
Valid;
 none;
none;
 submit data
426.216 C10 H16 N6 O9 P2 c1nc(...
CL B:1397;
B:1398;
A:1399;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
MES A:1398;
B:1400;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
MG B 1401:0;
 Invalid;
 none;
 submit data
n/a n/a
MG A 1401:0;
 Invalid;
 none;
 submit data
n/a n/a
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: AU1; Similar ligands found: 384
No: Ligand ECFP6 Tc MDL keys Tc
1 AU1 1 1
2 ANP 0.782051 1
3 A 0.774648 0.944444
4 AMP 0.774648 0.944444
5 ABM 0.743243 0.893333
6 A2D 0.743243 0.945205
7 45A 0.743243 0.893333
8 AMP MG 0.739726 0.90411
9 MAP 0.73494 0.972973
10 V2G 0.728395 0.897436
11 A12 0.723684 0.933333
12 BA3 0.723684 0.945205
13 AP2 0.723684 0.933333
14 SRA 0.716216 0.894737
15 ADP 0.714286 0.972222
16 B4P 0.714286 0.945205
17 AP5 0.714286 0.945205
18 AN2 0.705128 0.986111
19 AT4 0.705128 0.933333
20 ADX 0.696203 0.851852
21 M33 0.696203 0.932432
22 CA0 0.696203 0.92
23 ATP 0.6875 0.972222
24 KG4 0.6875 0.92
25 ACP 0.6875 0.945946
26 HEJ 0.6875 0.972222
27 50T 0.6875 0.932432
28 9ZD 0.686047 0.909091
29 9ZA 0.686047 0.909091
30 ADP BEF 0.683544 0.917808
31 ADP MG 0.683544 0.917808
32 PRX 0.679012 0.87013
33 APR 0.679012 0.945205
34 5FA 0.679012 0.972222
35 AQP 0.679012 0.972222
36 APC 0.679012 0.933333
37 AR6 0.679012 0.945205
38 AD9 0.670732 0.945946
39 AGS 0.670732 0.921053
40 RBY 0.670732 0.907895
41 ADV 0.670732 0.907895
42 ANP MG 0.658824 0.958904
43 TAT 0.654762 0.933333
44 ACQ 0.654762 0.945946
45 T99 0.654762 0.933333
46 SRP 0.651163 0.883117
47 APC MG 0.650602 0.893333
48 ADP PO3 0.650602 0.917808
49 ATP MG 0.650602 0.917808
50 5AL 0.647059 0.906667
51 8LE 0.647059 0.871795
52 BEF ADP 0.642857 0.893333
53 SON 0.641975 0.907895
54 ATF 0.639535 0.933333
55 LMS 0.636364 0.829268
56 QA7 0.636364 0.871795
57 GAP 0.635294 0.87013
58 6YZ 0.632184 0.945946
59 8LH 0.632184 0.883117
60 HQG 0.625 0.958904
61 AMO 0.622222 0.907895
62 ALF ADP 0.62069 0.848101
63 VO4 ADP 0.62069 0.92
64 AOC 0.620253 0.8
65 A22 0.617977 0.958904
66 8LQ 0.617977 0.883117
67 DLL 0.615385 0.906667
68 AHX 0.615385 0.897436
69 TXA 0.612903 0.907895
70 NB8 0.612903 0.897436
71 25A 0.611111 0.945205
72 OOB 0.611111 0.906667
73 8QN 0.611111 0.906667
74 5SV 0.611111 0.82716
75 OZV 0.611111 0.945205
76 5AS 0.609756 0.781609
77 XYA 0.605634 0.821918
78 ADN 0.605634 0.821918
79 RAB 0.605634 0.821918
80 ADQ 0.604396 0.92
81 A3R 0.604396 0.884615
82 PAJ 0.604396 0.8625
83 A1R 0.604396 0.884615
84 4AD 0.604396 0.896104
85 LAD 0.602151 0.839506
86 DAL AMP 0.6 0.881579
87 00A 0.597826 0.860759
88 JNT 0.597826 0.92
89 ME8 0.595745 0.819277
90 3OD 0.595745 0.92
91 3UK 0.591398 0.894737
92 9X8 0.591398 0.896104
93 OAD 0.591398 0.92
94 5N5 0.589041 0.797297
95 B5V 0.585106 0.883117
96 WAQ 0.585106 0.860759
97 PR8 0.585106 0.829268
98 5CD 0.581081 0.783784
99 A4D 0.581081 0.797297
100 1ZZ 0.578947 0.819277
101 PTJ 0.578947 0.873418
102 FYA 0.578947 0.881579
103 BIS 0.578947 0.909091
104 FA5 0.57732 0.883117
105 ADP BMA 0.574468 0.894737
106 25L 0.572917 0.958904
107 XAH 0.571429 0.841463
108 3DH 0.56962 0.753247
109 G5A 0.568182 0.781609
110 9SN 0.56701 0.85
111 4UV 0.565657 0.871795
112 MTA 0.564103 0.753247
113 JB6 0.5625 0.860759
114 B5M 0.561224 0.871795
115 KMQ 0.561224 0.907895
116 B5Y 0.561224 0.871795
117 A3P 0.559524 0.944444
118 EP4 0.558442 0.734177
119 7D5 0.556962 0.855263
120 MYR AMP 0.556701 0.797619
121 4UU 0.554455 0.871795
122 J7C 0.554217 0.75
123 YLP 0.553398 0.8
124 H1Q 0.551724 0.88
125 DTA 0.551282 0.766234
126 M2T 0.551282 0.716049
127 AMP DBH 0.55 0.87013
128 A5A 0.549451 0.809524
129 6RE 0.548781 0.740741
130 TSB 0.548387 0.821429
131 ATP A 0.545455 0.905405
132 ATP A A A 0.545455 0.905405
133 G3A 0.544554 0.897436
134 SSA 0.543478 0.802326
135 3AM 0.54321 0.90411
136 A2P 0.541176 0.930556
137 PAP 0.539326 0.958333
138 7MD 0.539216 0.864198
139 ARG AMP 0.539216 0.809524
140 GA7 0.539216 0.883117
141 AFH 0.539216 0.8625
142 G5P 0.539216 0.897436
143 YLC 0.537736 0.819277
144 YLB 0.537736 0.8
145 52H 0.537634 0.781609
146 54H 0.537634 0.790698
147 VMS 0.537634 0.790698
148 YLA 0.537037 0.8
149 A3N 0.535714 0.766234
150 DQV 0.533981 0.932432
151 GTA 0.533981 0.864198
152 TAD 0.533981 0.8625
153 4UW 0.533333 0.839506
154 5CA 0.531915 0.802326
155 53H 0.531915 0.781609
156 8X1 0.531915 0.755556
157 6MZ 0.529412 0.905405
158 LAQ 0.528846 0.819277
159 AHZ 0.528846 0.797619
160 TYM 0.528302 0.883117
161 AR6 AR6 0.524272 0.893333
162 48N 0.52381 0.873418
163 PPS 0.521739 0.851852
164 LSS 0.520833 0.764045
165 NSS 0.520833 0.802326
166 DSZ 0.520833 0.802326
167 P5A 0.520408 0.747253
168 6V0 0.518868 0.873418
169 NAX 0.518868 0.851852
170 NAI 0.518868 0.884615
171 UP5 0.518868 0.896104
172 TXD 0.518868 0.884615
173 DND 0.518868 0.907895
174 AYB 0.518182 0.790698
175 ZAS 0.518072 0.792208
176 DZD 0.517857 0.8625
177 IMO 0.517647 0.90411
178 O02 0.516484 0.922078
179 NVA LMS 0.515464 0.755556
180 TXE 0.514019 0.884615
181 OMR 0.514019 0.831325
182 IOT 0.513761 0.811765
183 5AD 0.513514 0.726027
184 2AM 0.512195 0.917808
185 7D3 0.511628 0.881579
186 S4M 0.511628 0.651685
187 GJV 0.511628 0.731707
188 2A5 0.511111 0.894737
189 V3L 0.51087 0.945205
190 LPA AMP 0.509434 0.797619
191 4TC 0.509259 0.873418
192 UPA 0.509259 0.884615
193 L3W 0.509259 0.907895
194 AP0 0.509259 0.873418
195 7MC 0.509259 0.843373
196 ADJ 0.509091 0.831325
197 DSH 0.505882 0.707317
198 MAO 0.505747 0.761905
199 MHZ 0.505618 0.701149
200 7D4 0.505618 0.881579
201 ITT 0.505618 0.917808
202 ATR 0.505495 0.944444
203 KAA 0.50505 0.755556
204 GSU 0.50505 0.781609
205 A4P 0.504587 0.823529
206 ALF ADP 3PG 0.5 0.817073
207 F2R 0.5 0.843373
208 AF3 ADP 3PG 0.5 0.817073
209 5X8 0.5 0.74359
210 NWW 0.5 0.739726
211 9K8 0.5 0.698925
212 YLY 0.5 0.790698
213 BTX 0.495575 0.821429
214 COD 0.495575 0.793103
215 139 0.495495 0.851852
216 T5A 0.495495 0.821429
217 NAD TDB 0.495413 0.893333
218 NAD IBO 0.495413 0.893333
219 YSA 0.495146 0.781609
220 LEU LMS 0.494949 0.733333
221 OVE 0.494118 0.881579
222 BT5 0.491228 0.811765
223 CNA 0.491071 0.907895
224 A2R 0.489583 0.958904
225 DZ4 0.489362 0.907895
226 A3G 0.488372 0.779221
227 7D7 0.486842 0.723684
228 8PZ 0.485437 0.802326
229 6C6 0.483871 0.858974
230 SFG 0.483516 0.730769
231 NAD 0.482456 0.906667
232 B1U 0.480769 0.758242
233 6IA 0.478723 0.817073
234 A7D 0.477778 0.75641
235 NWQ 0.47619 0.72
236 J4G 0.475248 0.896104
237 N0B 0.475 0.8
238 80F 0.474138 0.821429
239 A3D 0.474138 0.894737
240 6AD 0.473684 0.886076
241 A5D 0.473118 0.766234
242 SA8 0.473118 0.690476
243 71V 0.47191 0.884615
244 7C5 0.471698 0.797468
245 NEC 0.471264 0.727273
246 4TA 0.469565 0.788235
247 AMP NAD 0.469565 0.881579
248 2SA 0.46875 0.907895
249 Y3J 0.468354 0.706667
250 HFD 0.468085 0.921053
251 JSQ 0.468085 0.921053
252 SAI 0.468085 0.716049
253 SAH 0.468085 0.725
254 NA7 0.465347 0.933333
255 QXP 0.464646 0.788235
256 6K6 0.464646 0.905405
257 S7M 0.463918 0.674419
258 SMM 0.463918 0.670455
259 SAM 0.463158 0.674419
260 4YB 0.462963 0.764045
261 ZID 0.46281 0.894737
262 M24 0.462185 0.851852
263 A3S 0.461538 0.789474
264 WSA 0.459459 0.790698
265 NO7 0.459184 0.907895
266 D4F 0.458333 0.819277
267 EEM 0.458333 0.674419
268 NAE 0.458333 0.871795
269 NAJ PZO 0.457627 0.85
270 K3K 0.457143 0.782051
271 PGS 0.456522 0.860759
272 NAQ 0.454545 0.85
273 N5O 0.454545 0.74359
274 DA 0.454545 0.855263
275 KOY 0.454545 0.782051
276 D5M 0.454545 0.855263
277 AV2 0.453608 0.893333
278 NIA 0.453488 0.848101
279 KL2 0.452381 0.815789
280 A3T 0.451613 0.8
281 CUU 0.451613 0.945205
282 QXG 0.45098 0.77907
283 PO4 PO4 A A A A PO4 0.45098 0.878378
284 AVV 0.45 0.873418
285 AAM 0.449438 0.944444
286 V47 0.44898 0.763158
287 K3E 0.448598 0.772152
288 3AT 0.447917 0.945205
289 C2R 0.447059 0.88
290 AMZ 0.447059 0.891892
291 R2V 0.446602 0.788235
292 K2K 0.446602 0.719512
293 649 0.446429 0.747253
294 0UM 0.445545 0.682353
295 N5A 0.444444 0.717949
296 EAD 0.443548 0.851852
297 AAT 0.443299 0.690476
298 NAJ PYZ 0.442623 0.809524
299 8Q2 0.442478 0.775281
300 62X 0.441176 0.651685
301 ARU 0.441176 0.839506
302 KY2 0.44 0.714286
303 GGZ 0.44 0.804878
304 LQJ 0.439252 0.893333
305 K2W 0.439252 0.722892
306 AIR 0.439024 0.876712
307 38V 0.439024 0.864198
308 A6D 0.436893 0.746988
309 DAT 0.43617 0.881579
310 GEK 0.435644 0.719512
311 Z5A 0.435484 0.802326
312 FB0 0.434109 0.786517
313 DTP 0.43299 0.881579
314 QQY 0.431818 0.794872
315 KYB 0.431373 0.714286
316 NDE 0.429688 0.907895
317 P1H 0.429688 0.831325
318 O05 0.428571 0.823529
319 SXZ 0.428571 0.694118
320 FDA 0.427481 0.813953
321 N6P 0.427184 0.890411
322 K2H 0.427184 0.7375
323 101 0.426966 0.855263
324 3AD 0.426829 0.783784
325 FNK 0.426471 0.786517
326 9GM 0.425743 0.922078
327 GNP 0.425743 0.922078
328 TM1 0.424528 0.797619
329 KY5 0.424528 0.707317
330 NDC 0.423077 0.85
331 K15 0.423077 0.666667
332 V1N 0.422018 0.893333
333 S8M 0.421569 0.78481
334 2VA 0.421053 0.779221
335 K38 0.420561 0.759494
336 0WD 0.420168 0.897436
337 KY8 0.419048 0.710843
338 NX8 0.418367 0.698795
339 DDS 0.418367 0.855263
340 FAD 0.41791 0.831325
341 FAS 0.41791 0.831325
342 7RA 0.417582 0.931507
343 AS 0.417582 0.8125
344 ACK 0.41573 0.837838
345 K2R 0.415094 0.857143
346 CNV FAD 0.414286 0.775281
347 APU 0.413793 0.871795
348 6FA 0.413534 0.821429
349 EO7 0.413043 0.790698
350 8BR 0.413043 0.883117
351 KYE 0.412844 0.697674
352 CC5 0.4125 0.794521
353 NVA 2AD 0.412371 0.740741
354 D3Y 0.411765 0.769231
355 NJP 0.411765 0.921053
356 KB1 0.411215 0.682353
357 KXW 0.410714 0.690476
358 PLP AAD 0.409836 0.736264
359 SLU 0.409836 0.772727
360 CMP 0.408602 0.876712
361 2BA 0.408602 0.890411
362 SO8 0.408163 0.769231
363 VRT 0.408163 0.75
364 SFD 0.407407 0.736842
365 7RP 0.406593 0.902778
366 DCA 0.406504 0.804598
367 ETB 0.406504 0.813953
368 NAD CJ3 0.405797 0.835294
369 3NZ 0.40566 0.7625
370 QQX 0.404494 0.78481
371 RGT 0.40367 0.933333
372 RMB 0.402174 0.849315
373 FAI 0.402174 0.891892
374 NWZ 0.402062 0.686747
375 ANZ 0.401786 0.780488
376 NAD BBN 0.40146 0.865854
377 K3H 0.4 0.731707
378 SP1 0.4 0.820513
379 COA 0.4 0.804598
380 0T1 0.4 0.804598
381 RP1 0.4 0.820513
382 7DD 0.4 0.958333
383 9BG 0.4 0.873418
384 ODP 0.4 0.886076
Similar Ligands (3D)
Ligand no: 1; Ligand: AU1; Similar ligands found: 16
No: Ligand Similarity coefficient
1 GDP 0.9476
2 CDP 0.9225
3 UDP 0.9218
4 IDP 0.9204
5 GDP MG 0.9062
6 GNH 0.8993
7 GP2 0.8926
8 GMV 0.8834
9 ADP AF3 0.8823
10 DGI 0.8796
11 FMP 0.8715
12 IMP 0.8714
13 GDP BEF 0.8684
14 5GP 0.8679
15 M7G 0.8668
16 IMU 0.8659
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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