Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1549;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:1551;
B:1551;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
NSS A:1550;
B:1550;
Valid;
Valid;
none;
none;
submit data
461.43 C14 H21 N8 O8 S c1nc(...
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 10 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 10 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 (2D)
Ligand no: 1; Ligand: NSS; Similar ligands found: 282
No: Ligand ECFP6 Tc MDL keys Tc
1 NSS 1 1
2 NVA LMS 0.806818 0.942529
3 VMS 0.761364 0.918605
4 54H 0.761364 0.918605
5 A5A 0.758621 0.940476
6 SSA 0.75 0.97619
7 52H 0.741573 0.908046
8 DSZ 0.736264 0.97619
9 TSB 0.733333 0.952381
10 53H 0.733333 0.908046
11 5CA 0.733333 0.97619
12 G5A 0.724138 0.952941
13 LSS 0.717391 0.931035
14 KAA 0.694737 0.920455
15 GSU 0.694737 0.952941
16 5AS 0.674419 0.886364
17 YSA 0.66 0.952941
18 8X1 0.659574 0.920455
19 P5A 0.642857 0.910112
20 8PZ 0.633663 0.97619
21 LMS 0.623529 0.939759
22 WSA 0.611111 0.964286
23 B1U 0.596154 0.879121
24 4AD 0.59596 0.847059
25 LEU LMS 0.584158 0.876405
26 8Q2 0.576577 0.942529
27 4YB 0.574074 0.931035
28 SON 0.55914 0.793103
29 649 0.553571 0.910112
30 A 0.550562 0.776471
31 AMP 0.550562 0.776471
32 A2D 0.549451 0.8
33 QA7 0.544554 0.764045
34 AMP MG 0.544444 0.785714
35 BA3 0.537634 0.8
36 CA0 0.536842 0.802326
37 5AL 0.535354 0.790698
38 V2G 0.535354 0.786517
39 45A 0.532609 0.758621
40 ABM 0.532609 0.758621
41 AP5 0.531915 0.8
42 B4P 0.531915 0.8
43 KG4 0.53125 0.802326
44 DAL AMP 0.529412 0.790698
45 AHX 0.528846 0.827586
46 3DH 0.52809 0.678161
47 SRA 0.527473 0.802326
48 GAP 0.525253 0.781609
49 AOC 0.521739 0.697674
50 AP2 0.521277 0.793103
51 A12 0.521277 0.793103
52 ADX 0.520833 0.916667
53 AU1 0.520833 0.802326
54 XYA 0.518072 0.714286
55 RAB 0.518072 0.714286
56 ADN 0.518072 0.714286
57 5CD 0.517647 0.682353
58 ADP 0.515789 0.8
59 HEJ 0.515464 0.8
60 5X8 0.515464 0.729412
61 ATP 0.515464 0.8
62 50T 0.515464 0.770115
63 8LQ 0.514563 0.793103
64 NB8 0.514019 0.827586
65 AT4 0.510417 0.813953
66 ADP BEF 0.510417 0.797619
67 ADP MG 0.510417 0.797619
68 AN2 0.510417 0.811765
69 APR 0.510204 0.8
70 AQP 0.510204 0.8
71 PRX 0.510204 0.741573
72 5FA 0.510204 0.8
73 AR6 0.510204 0.8
74 SRP 0.509804 0.813953
75 8LH 0.509804 0.772727
76 9ZA 0.509615 0.775281
77 9ZD 0.509615 0.775281
78 ARG AMP 0.508929 0.752688
79 SLU 0.508197 0.897727
80 5N5 0.505882 0.694118
81 M33 0.505155 0.790698
82 AGS 0.50505 0.825581
83 AD9 0.50505 0.781609
84 8LE 0.504951 0.764045
85 PAJ 0.504762 0.758242
86 AMO 0.504762 0.835294
87 9K8 0.5 0.760417
88 ACP 0.5 0.802326
89 ANP MG 0.5 0.811765
90 A4D 0.5 0.714286
91 TXA 0.5 0.793103
92 XAH 0.495495 0.78022
93 8QN 0.495238 0.790698
94 ANP 0.49505 0.802326
95 APC 0.494949 0.793103
96 DTA 0.494382 0.709302
97 RBY 0.49 0.793103
98 ADP PO3 0.49 0.797619
99 ATP MG 0.49 0.797619
100 APC MG 0.49 0.77907
101 ADV 0.49 0.793103
102 PTJ 0.486239 0.747253
103 ME8 0.486239 0.78022
104 DLL 0.485981 0.790698
105 JNT 0.485981 0.802326
106 A22 0.485714 0.790698
107 BEF ADP 0.485149 0.77907
108 SAI 0.485149 0.685393
109 H1Q 0.484848 0.788235
110 EP4 0.483146 0.644444
111 48N 0.482759 0.786517
112 7MD 0.482456 0.8
113 OAD 0.481481 0.802326
114 9X8 0.481481 0.804598
115 3UK 0.481481 0.781609
116 QXP 0.481132 0.852273
117 5SV 0.481132 0.709677
118 OOB 0.481132 0.790698
119 S7M 0.480769 0.703297
120 ACQ 0.480392 0.802326
121 T99 0.480392 0.813953
122 TAT 0.480392 0.813953
123 6RE 0.478723 0.688889
124 M2T 0.477778 0.685393
125 PR8 0.477064 0.769231
126 LAD 0.477064 0.777778
127 WAQ 0.477064 0.775281
128 ADQ 0.476636 0.781609
129 HQG 0.47619 0.790698
130 SA8 0.475248 0.663043
131 DSH 0.473684 0.677778
132 NEC 0.473684 0.655172
133 1ZZ 0.472727 0.723404
134 3OD 0.472727 0.802326
135 MTA 0.472527 0.678161
136 00A 0.472222 0.755556
137 MAP 0.471698 0.784091
138 ATF 0.471154 0.772727
139 VO4 ADP 0.471154 0.781609
140 ALF ADP 0.471154 0.744444
141 SAH 0.470588 0.712644
142 SFG 0.47 0.697674
143 J7C 0.46875 0.677778
144 A3N 0.46875 0.670455
145 MYR AMP 0.468468 0.723404
146 QXG 0.46789 0.842697
147 GEK 0.46729 0.747126
148 25A 0.46729 0.77907
149 6YZ 0.466667 0.802326
150 NAX 0.466102 0.788889
151 NWW 0.465909 0.662651
152 9SN 0.464286 0.747253
153 GJV 0.463918 0.681319
154 B5V 0.463636 0.772727
155 A3R 0.462963 0.795455
156 A1R 0.462963 0.795455
157 TXE 0.462185 0.775281
158 7C5 0.46087 0.7
159 FA5 0.460177 0.813953
160 FYA 0.459459 0.790698
161 7MC 0.458333 0.782609
162 YLB 0.458333 0.744681
163 YLP 0.457627 0.744681
164 25L 0.455357 0.790698
165 ADP BMA 0.454545 0.781609
166 OZV 0.453704 0.8
167 TAD 0.452991 0.797753
168 SMM 0.45283 0.698925
169 ZAS 0.452632 0.712644
170 AMP DBH 0.452174 0.761364
171 SAM 0.451923 0.703297
172 R2V 0.45045 0.852273
173 A3S 0.45 0.75
174 A7D 0.45 0.701149
175 OMR 0.45 0.734043
176 ALF ADP 3PG 0.45 0.758242
177 AF3 ADP 3PG 0.45 0.758242
178 0UM 0.449541 0.655914
179 S4M 0.44898 0.663158
180 EEM 0.447619 0.666667
181 B5M 0.447368 0.764045
182 B5Y 0.447368 0.764045
183 KMQ 0.447368 0.772727
184 NVA 2AD 0.446602 0.727273
185 JB6 0.446429 0.795455
186 SXZ 0.446429 0.684783
187 BIS 0.446429 0.755556
188 MAO 0.444444 0.709677
189 A3G 0.443299 0.741176
190 DND 0.441667 0.813953
191 TXD 0.441667 0.775281
192 6V0 0.441667 0.766667
193 NAI 0.441667 0.775281
194 K15 0.441441 0.642105
195 A3T 0.441176 0.717647
196 DQV 0.440678 0.811765
197 GTA 0.440678 0.76087
198 F2R 0.44 0.763441
199 4UV 0.439655 0.764045
200 TYM 0.438017 0.813953
201 LAQ 0.436975 0.76087
202 COD 0.436508 0.757895
203 RUZ 0.436364 0.952381
204 ATP A A A 0.434783 0.788235
205 ATP A 0.434783 0.788235
206 YLC 0.434426 0.76087
207 L3W 0.434426 0.793103
208 EO7 0.434343 0.896552
209 LPA AMP 0.433333 0.76087
210 KOY 0.433333 0.704545
211 AFH 0.432203 0.758242
212 4UU 0.432203 0.764045
213 AR6 AR6 0.432203 0.77907
214 AYB 0.432 0.736842
215 NWQ 0.431579 0.647059
216 MHZ 0.431373 0.65625
217 KY2 0.431193 0.648936
218 RSN 0.429825 0.941176
219 UP5 0.429752 0.784091
220 N5O 0.428571 0.709302
221 IOT 0.427419 0.736842
222 2VA 0.427184 0.701149
223 3AM 0.427083 0.744186
224 V47 0.425926 0.686047
225 5AD 0.425287 0.630952
226 AHZ 0.425 0.741935
227 J4G 0.424779 0.804598
228 YLA 0.424 0.744681
229 G3A 0.423729 0.766667
230 NAD IBO 0.422764 0.8
231 NAD TDB 0.422764 0.8
232 AP0 0.422764 0.747253
233 K3K 0.422414 0.685393
234 Y3J 0.422222 0.616279
235 CNA 0.420635 0.835294
236 GA7 0.420168 0.772727
237 G5P 0.420168 0.766667
238 N5A 0.42 0.686047
239 6MZ 0.42 0.747126
240 62X 0.419643 0.628866
241 A4P 0.419355 0.729167
242 A5D 0.419048 0.709302
243 80F 0.418605 0.782609
244 HY8 0.418033 0.684783
245 4UW 0.418033 0.73913
246 RRW 0.417391 0.897727
247 KXW 0.416667 0.663043
248 A2P 0.415842 0.764706
249 A3P 0.415842 0.776471
250 NAJ PZO 0.415385 0.766667
251 K3E 0.415254 0.677778
252 SO8 0.415094 0.693182
253 VRT 0.415094 0.715909
254 HZ2 0.413223 0.684783
255 139 0.412698 0.769231
256 UPA 0.41129 0.775281
257 4TC 0.41129 0.786517
258 V3L 0.411215 0.77907
259 KYB 0.410714 0.648936
260 N0B 0.410448 0.744681
261 AAT 0.407407 0.663043
262 KYE 0.40678 0.652632
263 7D5 0.40625 0.707865
264 D3Y 0.405405 0.732558
265 KY5 0.405172 0.659341
266 KB1 0.405172 0.655914
267 KH3 0.404959 0.635417
268 7D7 0.404494 0.632184
269 2SA 0.40367 0.813953
270 NAD 0.403101 0.811765
271 AMP NAD 0.403101 0.790698
272 NAJ PYZ 0.402985 0.734043
273 NAQ 0.402985 0.766667
274 2AM 0.402062 0.755814
275 S8M 0.401786 0.727273
276 T5A 0.401575 0.763441
277 ADJ 0.401575 0.734043
278 594 0.401515 0.833333
279 3NZ 0.4 0.727273
280 KY8 0.4 0.663043
281 BT5 0.4 0.755319
282 K2K 0.4 0.67033
Similar Ligands (3D)
Ligand no: 1; Ligand: NSS; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GNP 0.8721
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: 11
This union binding pocket(no: 1) in the query (biounit: 2xgt.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6AAD 9TU 9.12409
2 6AAD ATP 9.12409
3 3A5Y KAA 28.4058
4 3A5Y KAA 28.4058
5 3A5Y KAA 28.4058
6 3E9I XAH 32.6437
7 3A5Z KAA 35.3659
8 3G1Z AMP 35.5828
9 3G1Z AMP 35.5828
10 3REU ATP 39.1156
11 3REU ATP 39.1156
Pocket No.: 2; Query (leader) PDB : 2XGT; Ligand: NSS; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 2xgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5V59 8X1 2.75862
2 6AAD 9TU 9.12409
3 6AAD ATP 9.12409
4 3A5Y KAA 28.4058
5 3A5Y KAA 28.4058
6 3G1Z AMP 35.5828
7 3G1Z AMP 35.5828
8 3REU ATP 39.1156
9 3REU ATP 39.1156
APoc FAQ
Feedback