Receptor
PDB id Resolution Class Description Source Keywords
3B1R 2 Å EC: 2.7.1.143 STRUCTURE OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE KINASE (B COMPLEX WITH AMP-MG-AMP BURKHOLDERIA THAILANDENSIS ROSSMANN FOLD KINASE ATP BINDING MG BINDING NUCLEOSIDE BTRANSFERASE
Ref.: STRUCTURES OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE IMPLICATIONS FOR THE CATALYTIC MECHANISM AND NUCLEO SELECTIVITY ACTA CRYSTALLOGR.,SECT.D V. 67 945 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:501;
A:502;
B:501;
B:502;
C:501;
C:502;
D:501;
D:502;
E:501;
E:502;
F:502;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
347.221 C10 H14 N5 O7 P c1nc(...
AMP MG F:501;
 Valid;
 none;
 submit data
369.513 n/a P(=O)...
MG A:503;
B:503;
C:503;
D:313;
D:503;
E:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B1Q 1.7 Å EC: 2.7.1.143 STRUCTURE OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE KINASE (B COMPLEX WITH INOSINE BURKHOLDERIA THAILANDENSIS ROSSMANN FOLD KINASE ATP BINDING MG BINDING NUCLEOSIDE BTRANSFERASE
Ref.: STRUCTURES OF BURKHOLDERIA THAILANDENSIS NUCLEOSIDE IMPLICATIONS FOR THE CATALYTIC MECHANISM AND NUCLEO SELECTIVITY ACTA CRYSTALLOGR.,SECT.D V. 67 945 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
2 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3B1R - AMP MG n/a n/a
4 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
2 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
3 3B1R - AMP MG n/a n/a
4 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PVV ic50 = 0.33 uM HO4 C13 H14 N4 O4 C#Cc1cn(c2....
2 6C9V Ki = 120.2 nM ERS C20 H24 N6 O4 c1ccc(cc1)....
3 4O1G - AGS C10 H16 N5 O12 P3 S c1nc(c2c(n....
4 2PKK - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
5 6C9S - ERP C24 H20 N4 O4 c1ccc(cc1)....
6 2PKM - ADN C10 H13 N5 O4 c1nc(c2c(n....
7 6C9Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
8 6C67 - 5ID C11 H13 I N4 O4 c1c(c2c(nc....
9 6C9N - SGV C12 H15 N5 O5 c1c(c2c(nc....
10 6C9R - ERJ C14 H14 N4 O4 S c1cscc1c2c....
11 6C9P - MTP C11 H14 N4 O4 S CSc1c2c(nc....
12 2PKN - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
13 3B1P - NOS C10 H12 N4 O5 c1nc2c(n1[....
14 3B1Q - NOS C10 H12 N4 O5 c1nc2c(n1[....
15 3B1R - AMP MG n/a n/a
16 3B1N - MZR C9 H13 N3 O6 c1nc(c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMP MG; Similar ligands found: 430
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP MG 1 1
2 AMP 0.830769 0.956522
3 A 0.830769 0.956522
4 ADP BEF 0.8 0.985294
5 ADP MG 0.8 0.985294
6 A2D 0.794118 0.929577
7 ABM 0.794118 0.929577
8 45A 0.794118 0.929577
9 ADP 0.785714 0.929577
10 A12 0.771429 0.891892
11 AP2 0.771429 0.891892
12 BA3 0.771429 0.929577
13 SRA 0.764706 0.90411
14 B4P 0.760563 0.929577
15 AP5 0.760563 0.929577
16 ADP PO3 0.756757 0.985294
17 ATP MG 0.756757 0.985294
18 APC MG 0.756757 0.957143
19 AT4 0.75 0.891892
20 AN2 0.75 0.916667
21 BEF ADP 0.746667 0.957143
22 M33 0.739726 0.916667
23 AU1 0.739726 0.90411
24 CA0 0.739726 0.90411
25 ADX 0.739726 0.835443
26 GAP 0.736842 0.930556
27 HEJ 0.72973 0.929577
28 KG4 0.72973 0.90411
29 ATP 0.72973 0.929577
30 50T 0.72973 0.916667
31 ACP 0.72973 0.90411
32 AR6 0.72 0.929577
33 AQP 0.72 0.929577
34 PRX 0.72 0.90411
35 APC 0.72 0.891892
36 APR 0.72 0.929577
37 5FA 0.72 0.929577
38 ANP MG 0.717949 0.943662
39 VO4 ADP 0.717949 0.930556
40 ALF ADP 0.717949 0.905405
41 AGS 0.710526 0.88
42 AD9 0.710526 0.90411
43 RBY 0.710526 0.891892
44 ADV 0.710526 0.891892
45 LMS 0.7 0.8125
46 ACQ 0.692308 0.90411
47 TAT 0.692308 0.891892
48 T99 0.692308 0.891892
49 ANP 0.692308 0.90411
50 DAL AMP 0.691358 0.943662
51 V2G 0.683544 0.857143
52 5AL 0.683544 0.916667
53 8LE 0.683544 0.88
54 SON 0.68 0.891892
55 ATF 0.675 0.891892
56 RAB 0.671875 0.855072
57 XYA 0.671875 0.855072
58 ADN 0.671875 0.855072
59 8LQ 0.670732 0.891892
60 8LH 0.666667 0.891892
61 6YZ 0.666667 0.90411
62 SRP 0.666667 0.891892
63 ADP BMA 0.658824 0.930556
64 HQG 0.658537 0.916667
65 AOC 0.657534 0.857143
66 5N5 0.651515 0.828571
67 MAP 0.650602 0.88
68 A22 0.650602 0.916667
69 QA7 0.650602 0.88
70 5AS 0.644737 0.764706
71 OZV 0.642857 0.929577
72 8QN 0.642857 0.916667
73 9ZA 0.642857 0.868421
74 9ZD 0.642857 0.868421
75 5SV 0.642857 0.857143
76 25A 0.642857 0.929577
77 OOB 0.642857 0.916667
78 5CD 0.641791 0.84058
79 A4D 0.641791 0.828571
80 MYR AMP 0.636364 0.848101
81 A1R 0.635294 0.868421
82 ADQ 0.635294 0.90411
83 A3R 0.635294 0.868421
84 4AD 0.635294 0.905405
85 PAJ 0.635294 0.846154
86 AMO 0.635294 0.891892
87 00A 0.627907 0.868421
88 AHX 0.627907 0.857143
89 DLL 0.627907 0.916667
90 JNT 0.627907 0.90411
91 ME8 0.625 0.825
92 ATP A A A 0.622222 0.971014
93 ATP A 0.622222 0.971014
94 OAD 0.62069 0.90411
95 9X8 0.62069 0.88
96 3UK 0.62069 0.90411
97 H1Q 0.620253 0.942857
98 EP4 0.614286 0.783784
99 WAQ 0.613636 0.868421
100 B5V 0.613636 0.891892
101 LAD 0.613636 0.846154
102 PR8 0.613636 0.835443
103 AMP DBH 0.608696 0.930556
104 NB8 0.606742 0.857143
105 FYA 0.606742 0.916667
106 BIS 0.606742 0.868421
107 PTJ 0.606742 0.857143
108 TXA 0.606742 0.891892
109 1ZZ 0.606742 0.825
110 3OD 0.606742 0.90411
111 JB6 0.606742 0.868421
112 M2T 0.605634 0.786667
113 DTA 0.605634 0.819444
114 FA5 0.604396 0.891892
115 3DH 0.60274 0.805556
116 25L 0.6 0.916667
117 AHZ 0.6 0.848101
118 G5A 0.597561 0.764706
119 MTA 0.597222 0.805556
120 AR6 AR6 0.595745 0.957143
121 ARG AMP 0.595745 0.8375
122 9SN 0.593407 0.857143
123 A3P 0.589744 0.928571
124 7D5 0.589041 0.863014
125 B5M 0.586957 0.88
126 KMQ 0.586957 0.891892
127 B5Y 0.586957 0.88
128 AF3 ADP 3PG 0.581633 0.87013
129 ALF ADP 3PG 0.581633 0.87013
130 XAH 0.580645 0.825
131 6RE 0.578947 0.789474
132 LPA AMP 0.57732 0.848101
133 A5A 0.576471 0.792683
134 TSB 0.574713 0.783133
135 4UV 0.574468 0.88
136 3AM 0.573333 0.914286
137 DQV 0.572917 0.916667
138 NWW 0.571429 0.768116
139 SSA 0.569767 0.764706
140 MAO 0.56962 0.765432
141 A2P 0.56962 0.914286
142 G3A 0.568421 0.857143
143 PAP 0.566265 0.915493
144 ZAS 0.565789 0.821918
145 A3N 0.564103 0.794521
146 J7C 0.564103 0.776316
147 54H 0.563218 0.77381
148 VMS 0.563218 0.77381
149 52H 0.563218 0.764706
150 GA7 0.5625 0.891892
151 AFH 0.5625 0.846154
152 7MD 0.5625 0.825
153 4UU 0.5625 0.88
154 G5P 0.5625 0.857143
155 NAD IBO 0.56 0.957143
156 NAD TDB 0.56 0.957143
157 7D3 0.556962 0.84
158 S4M 0.556962 0.710843
159 8X1 0.556818 0.738636
160 53H 0.556818 0.764706
161 5CA 0.556818 0.764706
162 TAD 0.556701 0.846154
163 GTA 0.556701 0.848101
164 TXD 0.555556 0.868421
165 NAX 0.555556 0.835443
166 2A5 0.554217 0.853333
167 DSH 0.551282 0.753247
168 LAQ 0.55102 0.825
169 TXE 0.55 0.868421
170 LEU LMS 0.549451 0.776471
171 ATR 0.547619 0.901408
172 48N 0.545455 0.857143
173 YLP 0.545455 0.804878
174 LSS 0.544444 0.747126
175 NSS 0.544444 0.785714
176 DSZ 0.544444 0.764706
177 IMO 0.544304 0.887324
178 5AD 0.544118 0.779412
179 P5A 0.543478 0.730337
180 5X8 0.542169 0.794521
181 4UW 0.54 0.846154
182 6V0 0.54 0.857143
183 DND 0.54 0.917808
184 UP5 0.54 0.88
185 NAI 0.54 0.868421
186 2AM 0.539474 0.901408
187 NVA LMS 0.538462 0.758621
188 9K8 0.537634 0.719101
189 6MZ 0.5375 0.915493
190 GJV 0.5375 0.779221
191 V3L 0.534884 0.929577
192 OMR 0.534653 0.814815
193 TYM 0.534653 0.891892
194 7D4 0.53012 0.84
195 AP0 0.529412 0.857143
196 UPA 0.529412 0.868421
197 YLC 0.529412 0.825
198 L3W 0.529412 0.891892
199 SA8 0.529412 0.734177
200 7MC 0.529412 0.804878
201 YLB 0.529412 0.804878
202 4TC 0.529412 0.857143
203 PPS 0.528736 0.8125
204 4TA 0.528302 0.8375
205 NAD 0.528302 0.943662
206 AMP NAD 0.528302 0.943662
207 GSU 0.526882 0.764706
208 KAA 0.526882 0.738636
209 A4P 0.524272 0.785714
210 SFG 0.52381 0.780822
211 O02 0.523256 0.857143
212 IOT 0.519231 0.795181
213 OVE 0.518987 0.864865
214 F2R 0.518868 0.804878
215 A3D 0.518519 0.930556
216 A7D 0.518072 0.808219
217 SAM 0.517241 0.7375
218 PO4 PO4 A A A A PO4 0.516129 0.942029
219 B1U 0.515464 0.741573
220 YSA 0.515464 0.764706
221 139 0.514286 0.835443
222 7D7 0.514286 0.774648
223 YLA 0.514286 0.804878
224 ADJ 0.514286 0.814815
225 T5A 0.514286 0.804878
226 Y3J 0.513889 0.757143
227 NAJ PZO 0.513761 0.881579
228 A3G 0.5125 0.808219
229 ITT 0.511905 0.875
230 MHZ 0.511905 0.702381
231 A2R 0.511111 0.916667
232 CNA 0.509434 0.917808
233 AYB 0.509434 0.795181
234 DZD 0.509259 0.846154
235 SAH 0.505747 0.773333
236 SAI 0.505747 0.763158
237 6C6 0.505747 0.866667
238 AV2 0.505618 0.851351
239 8PZ 0.505155 0.764706
240 SMM 0.5 0.731707
241 BTX 0.5 0.804878
242 COD 0.5 0.776471
243 NAE 0.5 0.905405
244 NAJ PYZ 0.495575 0.8375
245 NAQ 0.495575 0.881579
246 BT5 0.495413 0.795181
247 4YB 0.49505 0.747126
248 NO7 0.494505 0.866667
249 EEM 0.494382 0.7375
250 6AD 0.494382 0.846154
251 A5D 0.494253 0.819444
252 71V 0.493976 0.868421
253 NEC 0.493827 0.753425
254 ZID 0.491228 0.930556
255 80F 0.490909 0.804878
256 7C5 0.49 0.802632
257 K3K 0.489796 0.810811
258 HFD 0.488636 0.88
259 JSQ 0.488636 0.88
260 CUU 0.488372 0.902778
261 Z5A 0.486957 0.807229
262 KOY 0.485437 0.810811
263 QXP 0.483871 0.729412
264 GEK 0.483871 0.766234
265 S7M 0.483516 0.7375
266 V47 0.483516 0.791667
267 6IA 0.483146 0.822785
268 A3S 0.482353 0.819444
269 NWQ 0.481013 0.746479
270 K3E 0.48 0.8
271 J4G 0.479167 0.88
272 M24 0.477876 0.835443
273 YLY 0.477876 0.795181
274 AAT 0.477778 0.734177
275 PGS 0.476744 0.844156
276 WSA 0.47619 0.77381
277 DA 0.47561 0.863014
278 N5O 0.47561 0.77027
279 D5M 0.47561 0.863014
280 NIA 0.475 0.807692
281 62X 0.473684 0.690476
282 D4F 0.473684 0.825
283 2SA 0.472527 0.866667
284 DAT 0.471264 0.84
285 A3T 0.471264 0.830986
286 AAM 0.46988 0.956522
287 K15 0.46875 0.707317
288 NA7 0.46875 0.891892
289 A6D 0.46875 0.772152
290 QXG 0.46875 0.72093
291 AMZ 0.468354 0.849315
292 C2R 0.468354 0.837838
293 3AT 0.466667 0.902778
294 3AD 0.466667 0.84058
295 NDE 0.466667 0.917808
296 G 6MZ C 0.465909 0.914286
297 N0B 0.465517 0.804878
298 N5A 0.464286 0.743243
299 R2V 0.463918 0.729412
300 0UM 0.463158 0.725
301 649 0.462264 0.730337
302 MZP 0.461538 0.859155
303 AIR 0.460526 0.885714
304 PLP AAD 0.460177 0.77907
305 NDC 0.459016 0.881579
306 K2H 0.458333 0.763158
307 ARU 0.458333 0.8
308 8Q2 0.457944 0.738636
309 EAD 0.457627 0.835443
310 GGZ 0.457447 0.7875
311 KY2 0.457447 0.7375
312 KL2 0.455696 0.821918
313 LQJ 0.455446 0.902778
314 KB1 0.454545 0.725
315 38V 0.452991 0.825
316 AVV 0.452632 0.857143
317 S8M 0.452632 0.766234
318 6K6 0.452632 0.915493
319 CC5 0.452055 0.852941
320 QQY 0.451219 0.824324
321 ACK 0.451219 0.871429
322 DTP 0.450549 0.84
323 KY8 0.44898 0.75641
324 K2K 0.44898 0.74359
325 KYB 0.447917 0.7375
326 EO7 0.447059 0.77381
327 101 0.445783 0.863014
328 O05 0.444444 0.807229
329 SXZ 0.444444 0.716049
330 N6P 0.443299 0.9
331 P1H 0.442623 0.814815
332 2BA 0.44186 0.9
333 CMP 0.44186 0.913043
334 KYE 0.441176 0.719512
335 TM1 0.44 0.759036
336 QQX 0.439024 0.813333
337 2VA 0.438202 0.808219
338 V1N 0.436893 0.929577
339 K38 0.435644 0.786667
340 FB0 0.435484 0.75
341 7RA 0.435294 0.942857
342 AS 0.435294 0.818182
343 NX8 0.434783 0.721519
344 N01 0.434783 0.943662
345 ENQ 0.434343 0.928571
346 NAD BBN 0.434109 0.82716
347 SP1 0.433735 0.851351
348 RP1 0.433735 0.851351
349 NMN AMP PO4 0.433628 0.905405
350 7DD 0.431818 0.915493
351 A52 0.431193 0.805195
352 8BR 0.430233 0.891892
353 K2R 0.43 0.84
354 OZP 0.429907 0.734177
355 SFD 0.429688 0.702128
356 FDA 0.428571 0.776471
357 3D1 0.428571 0.780822
358 3L1 0.428571 0.780822
359 NVA 2AD 0.428571 0.789474
360 NAD CJ3 0.427481 0.797619
361 K2W 0.427184 0.746835
362 K3H 0.427184 0.75641
363 D3Y 0.427083 0.797297
364 KY5 0.425743 0.753247
365 6FA 0.425197 0.804878
366 NJP 0.424779 0.905405
367 ODP 0.424779 0.87013
368 KH3 0.424528 0.698795
369 KXW 0.424528 0.734177
370 SO8 0.423913 0.797297
371 VRT 0.423913 0.776316
372 7RP 0.423529 0.913043
373 A2H 0.423423 0.765432
374 26A 0.423077 0.77027
375 2FA 0.423077 0.821918
376 SLU 0.422414 0.755814
377 FAD NBT 0.422222 0.736264
378 0WD 0.421053 0.857143
379 HZ2 0.420561 0.7375
380 3NZ 0.42 0.789474
381 NPW 0.419643 0.825
382 DDS 0.419355 0.813333
383 FAD 0.418605 0.814815
384 FAS 0.418605 0.814815
385 RMB 0.418605 0.857143
386 Q34 0.418182 0.698795
387 Q2M 0.418182 0.716049
388 5F1 0.417722 0.739726
389 NWZ 0.417582 0.708861
390 1RB 0.416667 0.869565
391 NZQ 0.415929 0.846154
392 TXP 0.415929 0.857143
393 ANZ 0.415094 0.807692
394 DZ4 0.414894 0.818182
395 CNV FAD 0.414815 0.77907
396 APU 0.414414 0.855263
397 128 0.412844 0.741176
398 HY8 0.412844 0.7375
399 EU9 0.412844 0.709302
400 APC G U 0.411765 0.844156
401 G 0.411111 0.866667
402 5GP 0.411111 0.866667
403 MTP 0.410256 0.736842
404 FAD CNX 0.410072 0.712766
405 N37 0.409091 0.74026
406 COA FLC 0.408333 0.797619
407 12D 0.407407 0.75
408 Q2V 0.40708 0.725
409 NDP 0.40708 0.857143
410 ALF 5GP 0.40625 0.825
411 FNK 0.406015 0.75
412 62F 0.406015 0.825
413 F0P 0.405405 0.734177
414 1DA 0.405063 0.855072
415 6MD 0.405063 0.816901
416 NAP 0.404959 0.930556
417 RGT 0.403846 0.891892
418 U4Y 0.40367 0.74359
419 FAY 0.402985 0.825
420 NOC 0.402597 0.771429
421 FAI 0.402299 0.849315
422 P2P 0.402299 0.887324
423 7DT 0.402174 0.915493
424 TAP 0.401639 0.893333
425 PAX 0.401639 0.814815
426 9BG 0.4 0.833333
427 ERJ 0.4 0.788732
428 NAD NDT 0.4 0.712766
429 RFL 0.4 0.785714
430 103 0.4 0.821918
Similar Ligands (3D)
Ligand no: 1; Ligand: AMP MG; Similar ligands found: 24
No: Ligand Similarity coefficient
1 IMP 0.9955
2 XMP 0.9772
3 FMP 0.9691
4 RVP 0.9517
5 6MA 0.9487
6 DG 0.9432
7 DGP 0.9427
8 6OG 0.9420
9 IMU 0.9393
10 TMP 0.9392
11 IRP 0.9337
12 C5P 0.9280
13 Z8B 0.9267
14 6CG 0.9218
15 93A 0.9175
16 PFU 0.9163
17 JLN 0.9080
18 G7M 0.9071
19 DI 0.9014
20 4X2 0.8900
21 43J 0.8854
22 FGN 0.8746
23 NOS 0.8733
24 K8W 0.8671
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3b1q.bio2) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 2; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3b1q.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 3; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 3b1q.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 4; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3b1q.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
1 2HW1 FRU 6.37584
Pocket No.: 5; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 3b1q.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
Pocket No.: 6; Query (leader) PDB : 3B1Q; Ligand: NOS; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 3b1q.bio3) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2C49 ADN 46.6887
APoc FAQ
Feedback