Receptor
PDB id Resolution Class Description Source Keywords
2XTI 2.4 Å EC: 6.1.1.4 ASPARAGINYL-TRNA SYNTHETASE FROM BRUGIA MALAYI COMPLEXED WITH ATP:MG AND L-ASP-BETA-NOH ADENYLATE:PPI:MG BRUGIA MALAYI LIGASE ATP-BINDING PROTEIN BIOSYNTHESIS FILARIASIS
Ref.: A HYBRID STRUCTURAL MODEL OF THE COMPLETE BRUGIA MALAYI CYTOPLASMIC ASPARAGINYL-TRNA SYNTHETASE. J.MOL.BIOL. V. 405 1056 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATP MG B:1549;
 Valid;
 none;
 submit data n/a n/a n/a n/a
MG A:1551;
A:1553;
B:1550;
B:1552;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
NB8 A:1549;
 Valid;
 none;
 submit data
477.323 C14 H20 N7 O10 P c1nc(...
POP MG A:1550;
 Invalid;
 none;
 submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XGT 1.9 Å EC: 6.1.1.4 ASPARAGINYL-TRNA SYNTHETASE FROM BRUGIA MALAYI COMPLEXED WITH THE SULPHAMOYL ANALOGUE OF ASPARAGINYL-ADENYLATE BRUGIA MALAYI LIGASE ATP-BINDING PROTEIN BIOSYNTHESIS
Ref.: A HYBRID STRUCTURAL MODEL OF THE COMPLETE BRUGIA MALAYI CYTOPLASMIC ASPARAGINYL-TRNA SYNTHETASE. J.MOL.BIOL. V. 405 1056 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2XTI - NB8 C14 H20 N7 O10 P c1nc(c2c(n....
2 2XGT - NSS C14 H21 N8 O8 S c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2XTI - NB8 C14 H20 N7 O10 P c1nc(c2c(n....
2 2XGT - NSS C14 H21 N8 O8 S c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2XTI - NB8 C14 H20 N7 O10 P c1nc(c2c(n....
2 2XGT - NSS C14 H21 N8 O8 S c1nc(c2c(n....
3 1B8A - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3NEL - ASP C4 H7 N O4 C([C@@H](C....
5 3NEM - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
6 1X54 - 4AD C14 H21 N7 O9 P c1nc(c2c(n....
7 1X55 - NSS C14 H21 N8 O8 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ATP MG; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: NB8; Similar ligands found: 315
No: Ligand ECFP6 Tc MDL keys Tc
1 NB8 1 1
2 AMO 0.820225 0.960526
3 SRP 0.795455 0.935065
4 5AL 0.752809 0.909091
5 LAD 0.736842 0.888889
6 ME8 0.729167 0.86747
7 8QN 0.712766 0.909091
8 FA5 0.707071 0.935065
9 YAP 0.707071 0.923077
10 4AD 0.705263 0.948052
11 CA0 0.704545 0.922078
12 YLP 0.692308 0.847059
13 PAJ 0.6875 0.865854
14 YLB 0.672897 0.847059
15 A2D 0.666667 0.896104
16 PTJ 0.66 0.853659
17 YLC 0.657407 0.86747
18 AN2 0.655556 0.909091
19 BA3 0.651685 0.896104
20 TYM 0.648148 0.935065
21 DLL 0.646465 0.909091
22 AHX 0.646465 0.974026
23 AP5 0.644444 0.896104
24 B4P 0.644444 0.896104
25 ADP 0.644444 0.896104
26 YLA 0.63964 0.847059
27 AT4 0.637363 0.8625
28 AYB 0.633929 0.837209
29 A 0.632184 0.87013
30 AMP 0.632184 0.87013
31 ANP 0.631579 0.897436
32 M33 0.630435 0.884615
33 ADX 0.630435 0.811765
34 AGS 0.62766 0.851852
35 SAP 0.62766 0.851852
36 TXA 0.627451 0.910256
37 OOB 0.626263 0.909091
38 ATP 0.623656 0.896104
39 ACP 0.623656 0.897436
40 HEJ 0.623656 0.896104
41 50T 0.623656 0.860759
42 WAQ 0.617647 0.8875
43 AQP 0.617021 0.896104
44 PRX 0.617021 0.82716
45 AR6 0.617021 0.921053
46 5FA 0.617021 0.896104
47 APR 0.617021 0.921053
48 00A 0.613861 0.864198
49 AU1 0.612903 0.897436
50 ABM 0.611111 0.848101
51 AD9 0.610526 0.873418
52 3UK 0.607843 0.897436
53 SRA 0.606742 0.82716
54 XAH 0.603774 0.91358
55 B5V 0.601942 0.886076
56 PR8 0.601942 0.878049
57 ACQ 0.597938 0.897436
58 AP2 0.597826 0.886076
59 A12 0.597826 0.886076
60 YLY 0.596639 0.837209
61 1ZZ 0.596154 0.823529
62 B5Y 0.59434 0.875
63 B5M 0.59434 0.875
64 9ZA 0.594059 0.8875
65 9ZD 0.594059 0.8875
66 A1R 0.588235 0.8875
67 ATF 0.585859 0.8625
68 SON 0.585106 0.910256
69 9SN 0.584906 0.853659
70 DAL AMP 0.584158 0.884615
71 N0B 0.581967 0.847059
72 GAP 0.581633 0.873418
73 3OD 0.580952 0.922078
74 6YZ 0.58 0.897436
75 OAD 0.576923 0.922078
76 4UV 0.568807 0.875
77 A22 0.568627 0.884615
78 APC 0.56701 0.886076
79 FYA 0.566038 0.884615
80 T99 0.565657 0.8625
81 TAT 0.565657 0.8625
82 25A 0.563107 0.871795
83 5SV 0.563107 0.788235
84 9X8 0.561905 0.875
85 ADV 0.561224 0.910256
86 RBY 0.561224 0.910256
87 4UU 0.558559 0.875
88 7MD 0.558559 0.91358
89 A3R 0.557692 0.8875
90 ADQ 0.557692 0.897436
91 MAP 0.553398 0.875
92 LAQ 0.548673 0.823529
93 IOT 0.547009 0.837209
94 ADP PO3 0.545455 0.87013
95 48N 0.54386 0.9
96 4UW 0.53913 0.843373
97 BIS 0.537037 0.841463
98 SSA 0.533981 0.827586
99 F2R 0.533333 0.869048
100 25L 0.53211 0.884615
101 ARG AMP 0.530973 0.835294
102 DSZ 0.528302 0.848837
103 LMS 0.526882 0.790698
104 TYR AMP 0.526786 0.898734
105 DQV 0.526316 0.909091
106 NAI 0.525862 0.864198
107 6V0 0.525862 0.853659
108 TXD 0.525862 0.864198
109 G5A 0.524752 0.806818
110 BT5 0.52459 0.837209
111 ADP ALF 0.524272 0.807229
112 A5A 0.524272 0.793103
113 ALF ADP 0.524272 0.807229
114 5CA 0.52381 0.827586
115 TSB 0.52381 0.804598
116 G3A 0.522124 0.853659
117 TXE 0.521368 0.864198
118 80F 0.520325 0.869048
119 VO4 ADP 0.519231 0.860759
120 ADP VO4 0.519231 0.860759
121 MYR AMP 0.518182 0.802326
122 AFH 0.517544 0.865854
123 G5P 0.517544 0.853659
124 GA7 0.517544 0.8625
125 COD 0.516393 0.818182
126 VMS 0.514286 0.775281
127 52H 0.514286 0.766667
128 54H 0.514286 0.775281
129 NSS 0.514019 0.827586
130 LSS 0.514019 0.788889
131 GTA 0.513043 0.823529
132 DND 0.512821 0.910256
133 NXX 0.512821 0.910256
134 NAX 0.512821 0.878049
135 5AS 0.510204 0.747253
136 53H 0.509434 0.766667
137 OMR 0.508475 0.835294
138 M24 0.507937 0.878049
139 AP0 0.504202 0.831325
140 7MC 0.504202 0.891566
141 AOC 0.5 0.759494
142 A A 0.5 0.848101
143 AMP DBH 0.5 0.85
144 GSU 0.5 0.827586
145 KAA 0.5 0.78022
146 8PZ 0.495575 0.827586
147 JB6 0.495495 0.841463
148 NVA LMS 0.495413 0.78022
149 5X8 0.49505 0.794872
150 5CD 0.494382 0.74359
151 RAB 0.494253 0.779221
152 XYA 0.494253 0.779221
153 ADN 0.494253 0.779221
154 T5A 0.491803 0.847059
155 YSA 0.491228 0.806818
156 LEU LMS 0.490909 0.78022
157 ADP BMA 0.490909 0.873418
158 2A5 0.490196 0.85
159 CNA 0.487805 0.910256
160 A4P 0.487603 0.806818
161 UP5 0.487395 0.875
162 TAD 0.487179 0.865854
163 P5A 0.486486 0.771739
164 PAP 0.485437 0.883117
165 AF3 ADP 3PG 0.483333 0.843373
166 5N5 0.483146 0.75641
167 AHZ 0.483051 0.802326
168 ATP A A A 0.482456 0.858974
169 8X1 0.481481 0.78022
170 SFG 0.480392 0.782051
171 NAD 0.48 0.884615
172 BTX 0.48 0.825581
173 ADJ 0.479675 0.835294
174 UPA 0.479339 0.864198
175 4TC 0.479339 0.876543
176 LPA AMP 0.478992 0.802326
177 7D5 0.478723 0.790123
178 A4D 0.477778 0.75641
179 S7M 0.476636 0.72093
180 SMM 0.476636 0.715909
181 A3S 0.475248 0.818182
182 7D3 0.474747 0.814815
183 6RE 0.474227 0.72619
184 3DH 0.473684 0.716049
185 DTA 0.473118 0.728395
186 M2T 0.473118 0.682353
187 A3D 0.472441 0.873418
188 PPS 0.471698 0.790698
189 EEM 0.471698 0.72093
190 SA8 0.471154 0.738095
191 ATR 0.471154 0.87013
192 WSA 0.471074 0.816092
193 7D4 0.470588 0.814815
194 A3P 0.47 0.87013
195 NAE 0.469231 0.851852
196 9K8 0.469027 0.705263
197 139 0.467742 0.855422
198 SAH 0.466667 0.775
199 SAI 0.466667 0.765432
200 NAQ 0.465649 0.831325
201 J7C 0.464646 0.73494
202 EP4 0.462366 0.698795
203 SAM 0.462264 0.72093
204 A2R 0.458716 0.909091
205 ITT 0.456311 0.846154
206 A2P 0.455446 0.857143
207 8Q2 0.455285 0.8
208 EAD 0.455224 0.855422
209 A3G 0.454545 0.807692
210 AR6 AR6 0.453782 0.871795
211 2SA 0.453704 0.935065
212 3AM 0.453608 0.833333
213 DZD 0.453125 0.865854
214 MTA 0.452632 0.716049
215 A3T 0.451923 0.782051
216 ZID 0.451128 0.873418
217 IMO 0.45 0.833333
218 A3N 0.45 0.728395
219 0UM 0.446429 0.729412
220 NAJ PZO 0.446154 0.831325
221 FB0 0.446043 0.791209
222 GJV 0.445545 0.717647
223 AMP NAD 0.445312 0.884615
224 6AD 0.444444 0.821429
225 NAJ PYZ 0.443609 0.793103
226 ARU 0.442478 0.77907
227 P1H 0.442029 0.835294
228 NDE 0.442029 0.8625
229 HFD 0.439252 0.851852
230 NA7 0.438596 0.886076
231 DAT 0.438095 0.860759
232 4YB 0.438017 0.808989
233 HAX 0.437956 0.852273
234 GEK 0.4375 0.768293
235 3AT 0.435185 0.896104
236 DTP 0.435185 0.860759
237 V3L 0.435185 0.896104
238 6IA 0.435185 0.8
239 ZAS 0.434343 0.753086
240 4TA 0.434109 0.813953
241 G A A A 0.434109 0.809524
242 0WD 0.434109 0.853659
243 7C5 0.433333 0.780488
244 A7D 0.432692 0.740741
245 S4M 0.431373 0.659341
246 SXZ 0.431034 0.741176
247 62X 0.429825 0.696629
248 FNK 0.428571 0.791209
249 D3Y 0.428571 0.797468
250 2AM 0.428571 0.846154
251 MAO 0.427184 0.809524
252 K15 0.426087 0.712644
253 6C6 0.425926 0.839506
254 VRT 0.425926 0.777778
255 DSH 0.425743 0.714286
256 NEC 0.425743 0.7125
257 NDC 0.425532 0.831325
258 AVV 0.424779 0.853659
259 2VA 0.424528 0.7625
260 649 0.424 0.771739
261 A G 0.423077 0.819277
262 3NZ 0.422414 0.790123
263 DCA 0.421053 0.808989
264 ETB 0.421053 0.818182
265 U A G G 0.419847 0.819277
266 FDA 0.41958 0.797753
267 A5D 0.416667 0.728395
268 NVA 2AD 0.416667 0.768293
269 6FA 0.416667 0.825581
270 30N 0.416058 0.742268
271 AMX 0.416058 0.818182
272 OVE 0.415842 0.814815
273 NJP 0.415385 0.875
274 KB1 0.415254 0.729412
275 MHZ 0.415094 0.707865
276 COA 0.414815 0.808989
277 0T1 0.414815 0.808989
278 AV2 0.414414 0.825
279 A A A 0.413793 0.860759
280 U A 0.413534 0.841463
281 71V 0.413462 0.819277
282 CMX 0.413043 0.829545
283 SO8 0.412844 0.753086
284 6K6 0.412281 0.835443
285 D5M 0.411765 0.835443
286 DA 0.411765 0.835443
287 SFD 0.410959 0.742268
288 FAS 0.410959 0.835294
289 FAD 0.410959 0.835294
290 NDP 0.410853 0.853659
291 TXP 0.407692 0.853659
292 NZQ 0.407692 0.865854
293 5AD 0.406593 0.688312
294 Z5A 0.405797 0.786517
295 COS 0.405797 0.791209
296 CAO 0.405797 0.782609
297 AAT 0.405405 0.697674
298 ODP 0.40458 0.843373
299 Y3J 0.404255 0.670886
300 AMZ 0.40404 0.846154
301 C2R 0.40404 0.858974
302 RFL 0.403974 0.806818
303 GGZ 0.403509 0.767442
304 KH3 0.403226 0.704545
305 SLU 0.402985 0.758242
306 SCO 0.402878 0.829545
307 7D7 0.402174 0.6875
308 PGS 0.401869 0.797619
309 PO4 PO4 A A A A PO4 0.401709 0.833333
310 MCD 0.401408 0.811111
311 62F 0.4 0.823529
312 FAM 0.4 0.791209
313 ACO 0.4 0.782609
314 FCX 0.4 0.802198
315 NPW 0.4 0.86747
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XGT; Ligand: NSS; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2xgt.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3A5Y KAA 28.4058
2 3G1Z AMP 35.5828
3 3REU ATP 39.1156
Pocket No.: 2; Query (leader) PDB : 2XGT; Ligand: NSS; 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: 2xgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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