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 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 6 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: NSS; Similar ligands found: 224
No: Ligand ECFP6 Tc MDL keys Tc
1 NSS 1 1
2 54H 0.761364 0.918605
3 VMS 0.761364 0.918605
4 A5A 0.758621 0.940476
5 SSA 0.75 0.97619
6 52H 0.741573 0.908046
7 DSZ 0.736264 0.97619
8 5CA 0.733333 0.97619
9 TSB 0.733333 0.952381
10 53H 0.733333 0.908046
11 NVA LMS 0.728261 0.931035
12 G5A 0.724138 0.952941
13 LEU LMS 0.72043 0.931035
14 LSS 0.717391 0.931035
15 KAA 0.694737 0.920455
16 GSU 0.694737 0.952941
17 5AS 0.674419 0.886364
18 YSA 0.66 0.952941
19 P5A 0.642857 0.910112
20 WSA 0.611111 0.964286
21 4AD 0.59596 0.847059
22 4YB 0.574074 0.931035
23 SON 0.55914 0.793103
24 649 0.553571 0.910112
25 A 0.550562 0.776471
26 AMP 0.550562 0.776471
27 A2D 0.549451 0.8
28 AMP MG 0.538462 0.758621
29 BA3 0.537634 0.8
30 CA0 0.536842 0.802326
31 5AL 0.535354 0.790698
32 ABM 0.532609 0.758621
33 AP5 0.531915 0.8
34 B4P 0.531915 0.8
35 AHX 0.528846 0.827586
36 3DH 0.52809 0.678161
37 SRA 0.527473 0.802326
38 GAP 0.525253 0.781609
39 AOC 0.521739 0.697674
40 A12 0.521277 0.793103
41 AP2 0.521277 0.793103
42 AU1 0.520833 0.802326
43 ADX 0.520833 0.916667
44 RAB 0.518072 0.714286
45 XYA 0.518072 0.714286
46 ADN 0.518072 0.714286
47 5CD 0.517647 0.682353
48 ADP 0.515789 0.8
49 5X8 0.515464 0.729412
50 50T 0.515464 0.770115
51 ATP 0.515464 0.8
52 NB8 0.514019 0.827586
53 AN2 0.510417 0.811765
54 5FA 0.510204 0.8
55 APR 0.510204 0.8
56 PRX 0.510204 0.741573
57 AR6 0.510204 0.8
58 AQP 0.510204 0.8
59 SRP 0.509804 0.813953
60 SLU 0.508197 0.897727
61 5N5 0.505882 0.694118
62 M33 0.505155 0.790698
63 ADP MG 0.505155 0.770115
64 AD9 0.50505 0.781609
65 SAP 0.50505 0.825581
66 AGS 0.50505 0.825581
67 AMO 0.504762 0.835294
68 PAJ 0.504762 0.758242
69 ACP 0.5 0.802326
70 TXA 0.5 0.793103
71 ADP BEF 0.5 0.752809
72 BEF ADP 0.5 0.752809
73 DAL AMP 0.5 0.790698
74 A4D 0.5 0.714286
75 XAH 0.495495 0.78022
76 8QN 0.495238 0.790698
77 ANP MG 0.495146 0.784091
78 ANP 0.49505 0.802326
79 APC 0.494949 0.793103
80 DTA 0.494382 0.709302
81 RBY 0.49 0.793103
82 ADV 0.49 0.793103
83 ADP PO3 0.49 0.797619
84 ME8 0.486239 0.78022
85 PTJ 0.486239 0.747253
86 DLL 0.485981 0.790698
87 A22 0.485714 0.790698
88 ATP MG 0.485149 0.770115
89 SAI 0.485149 0.685393
90 EP4 0.483146 0.644444
91 48N 0.482759 0.786517
92 7MD 0.482456 0.8
93 3UK 0.481481 0.781609
94 OAD 0.481481 0.802326
95 5SV 0.481132 0.709677
96 OOB 0.481132 0.790698
97 S7M 0.480769 0.703297
98 VO4 ADP 0.480769 0.790698
99 ADP VO4 0.480769 0.790698
100 ACQ 0.480392 0.802326
101 TAT 0.480392 0.813953
102 6RE 0.478723 0.688889
103 M2T 0.477778 0.685393
104 PR8 0.477064 0.769231
105 LAD 0.477064 0.777778
106 WAQ 0.477064 0.775281
107 ADQ 0.476636 0.781609
108 SA8 0.475248 0.663043
109 NEC 0.473684 0.655172
110 DSH 0.473684 0.677778
111 1ZZ 0.472727 0.723404
112 3OD 0.472727 0.802326
113 MTA 0.472527 0.678161
114 00A 0.472222 0.755556
115 MAP 0.471698 0.784091
116 ALF ADP 0.471154 0.744444
117 ATF 0.471154 0.772727
118 ADP ALF 0.471154 0.744444
119 SAH 0.470588 0.712644
120 SFG 0.47 0.697674
121 A3N 0.46875 0.670455
122 J7C 0.46875 0.677778
123 MYR AMP 0.468468 0.723404
124 GEK 0.46729 0.747126
125 25A 0.46729 0.77907
126 NAX 0.466102 0.788889
127 9SN 0.464286 0.747253
128 GJV 0.463918 0.681319
129 A1R 0.462963 0.795455
130 TXE 0.462185 0.775281
131 ARG AMP 0.461538 0.752688
132 7C5 0.46087 0.7
133 YAP 0.460177 0.804598
134 FA5 0.460177 0.813953
135 FYA 0.459459 0.790698
136 7MC 0.458333 0.782609
137 YLB 0.458333 0.744681
138 YLP 0.457627 0.744681
139 TYR AMP 0.45614 0.793103
140 25L 0.455357 0.790698
141 ADP BMA 0.454545 0.781609
142 TAD 0.452991 0.797753
143 SMM 0.45283 0.698925
144 ZAS 0.452632 0.712644
145 AMP DBH 0.452174 0.761364
146 SAM 0.451923 0.703297
147 A A 0.45045 0.77907
148 OMR 0.45 0.734043
149 LA8 ALF 3PG 0.45 0.758242
150 ALF ADP 3PG 0.45 0.758242
151 A7D 0.45 0.701149
152 AF3 ADP 3PG 0.45 0.758242
153 A3S 0.45 0.75
154 0UM 0.449541 0.655914
155 S4M 0.44898 0.663158
156 EEM 0.447619 0.666667
157 JB6 0.446429 0.795455
158 BIS 0.446429 0.755556
159 SXZ 0.446429 0.684783
160 MAO 0.444444 0.709677
161 A3G 0.443299 0.741176
162 DND 0.441667 0.813953
163 TXD 0.441667 0.775281
164 NXX 0.441667 0.813953
165 NAI 0.441667 0.775281
166 6V0 0.441667 0.766667
167 K15 0.441441 0.642105
168 A3T 0.441176 0.717647
169 GTA 0.440678 0.76087
170 4UV 0.439655 0.764045
171 TYM 0.438017 0.813953
172 LAQ 0.436975 0.76087
173 COD 0.436508 0.757895
174 ATP A A A 0.434783 0.788235
175 YLC 0.434426 0.76087
176 LPA AMP 0.433333 0.76087
177 AR6 AR6 0.432203 0.77907
178 4UU 0.432203 0.764045
179 AFH 0.432203 0.758242
180 AYB 0.432 0.736842
181 MHZ 0.431373 0.65625
182 UP5 0.429752 0.784091
183 IOT 0.427419 0.736842
184 2VA 0.427184 0.701149
185 3AM 0.427083 0.744186
186 5AD 0.425287 0.630952
187 AHZ 0.425 0.741935
188 YLA 0.424 0.744681
189 G3A 0.423729 0.766667
190 AP0 0.422764 0.747253
191 Y3J 0.422222 0.616279
192 CNA 0.420635 0.835294
193 G5P 0.420168 0.766667
194 62X 0.419643 0.628866
195 A4P 0.419355 0.729167
196 A5D 0.419048 0.709302
197 4UW 0.418033 0.73913
198 NAD IBO 0.417323 0.764045
199 A2P 0.415842 0.764706
200 A3P 0.415842 0.776471
201 NAJ PZO 0.415385 0.766667
202 SO8 0.415094 0.693182
203 VRT 0.415094 0.715909
204 139 0.412698 0.769231
205 4TC 0.41129 0.786517
206 UPA 0.41129 0.775281
207 V3L 0.411215 0.77907
208 N0B 0.410448 0.744681
209 AAT 0.407407 0.663043
210 7D5 0.40625 0.707865
211 D3Y 0.405405 0.732558
212 KB1 0.405172 0.655914
213 KH3 0.404959 0.635417
214 7D7 0.404494 0.632184
215 2SA 0.40367 0.813953
216 NAD 0.403101 0.811765
217 NAQ 0.402985 0.766667
218 2AM 0.402062 0.755814
219 S8M 0.401786 0.727273
220 ADJ 0.401575 0.734043
221 T5A 0.401575 0.763441
222 594 0.401515 0.833333
223 3NZ 0.4 0.727273
224 BT5 0.4 0.755319
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XGT; Ligand: NSS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2xgt.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XGT; Ligand: NSS; Similar sites found: 60
This union binding pocket(no: 2) in the query (biounit: 2xgt.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5VAD 91Y 0.00005261 0.48126 1.37931
2 3A7R LAQ 0.0002385 0.46087 1.78042
3 3IAL PR8 0.000006187 0.49188 1.83908
4 2G50 ALA 0.02501 0.41274 1.83908
5 3UH0 TSB 0.000002718 0.51098 2.06897
6 1SES AHX 0.00000004468 0.66043 2.13777
7 1SES AMP 0.000006889 0.58913 2.13777
8 4YDQ HFG 0.0002354 0.47607 2.29885
9 4YDQ ANP 0.0002483 0.47607 2.29885
10 2QHV OC9 0.006265 0.43793 2.38095
11 1OFL NGK GCD 0.02843 0.40574 2.52874
12 3TEG DAH 0.00002422 0.46386 2.6506
13 2J3M PRI 0.0000001676 0.55458 2.75862
14 2J3M ATP 0.0000002191 0.54346 2.75862
15 2C78 PUL 0.009559 0.41188 2.96296
16 4OYA 1VE 0.01357 0.40939 2.98851
17 4HWS 1B3 0.000004228 0.46615 3.16302
18 2ZTG A5A 0.000000001142 0.72413 3.21839
19 3HXU A5A 0.000000005489 0.65868 3.21839
20 3ERR AMP 0.00001782 0.43495 3.21839
21 2R0D 4IP 0.02444 0.41167 3.21839
22 2ART LPA AMP 0.000101 0.4175 3.43511
23 1T9D P22 0.009826 0.43258 3.44828
24 2YPI PGA 0.02207 0.40588 3.64372
25 3QO8 SSA 0.00000008209 0.64814 3.67816
26 4H2X G5A 0.0000002083 0.6135 3.67816
27 3MF2 AMP 0.0000008545 0.52149 3.67816
28 4H2V AMP 0.000000604 0.52093 3.67816
29 4H2W AMP 0.000003561 0.46671 3.67816
30 4H2W 5GP 0.00002904 0.44226 3.67816
31 3QCQ 3Q0 0.01698 0.41457 3.84615
32 1WLE SRP 0.00000008174 0.53593 3.90805
33 2I4O ATP 0.0000002873 0.47462 3.90805
34 1IA9 ANP 0.008158 0.40871 3.92857
35 4NAE 1GP 0.03459 0.40773 4
36 2CJ9 SSA 0.0000004487 0.51633 4.5977
37 2CJA ATP 0.00002518 0.44572 4.5977
38 5BVE 4VG 0.01698 0.40319 4.70914
39 1B7Y FYA 0.0000005222 0.55788 5.05747
40 5L2J 6UL 0.003404 0.43623 5.10204
41 5L2J 70E 0.003655 0.43623 5.10204
42 3EB9 FLC 0.01146 0.41614 5.26316
43 12AS AMP 0.000000004353 0.6335 5.45455
44 2E5A LAQ 0.00192 0.41484 5.4755
45 3BJU ATP 0.0000001617 0.49945 5.74713
46 5JCJ 6JM 0.04037 0.40006 6.25
47 1JQN DCO 0.02067 0.40359 7.12644
48 2CJU PHX 0.02105 0.41426 7.9646
49 1VJ7 GPX 0.0278 0.40042 11.9593
50 5EW9 5VC 0.01927 0.41794 12.1771
51 4CS4 AXZ 0.000000001144 0.69193 14.2336
52 4CS4 ANP 0.0000000006867 0.68936 14.2336
53 2RHQ GAX 0.0005216 0.44967 16.6667
54 3A5Y KAA 0.00000000007198 0.68613 28.4058
55 1G51 AMO 0.0000000003264 0.67738 29.1954
56 1E1O LYS 0.00000001512 0.60619 31.0345
57 3E9I XAH 0.0000000001674 0.69449 32.6437
58 3A5Z KAA 0.0000000002169 0.67619 35.3659
59 3G1Z AMP 0.0000000008313 0.54319 35.5828
60 3REU ATP 0.0000000009986 0.58741 39.1156
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