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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 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: NSS; Similar ligands found: 239
No: Ligand ECFP6 Tc MDL keys Tc
1 NSS 1 1
2 NVA LMS 0.806818 0.942529
3 LEU LMS 0.797753 0.942529
4 54H 0.761364 0.918605
5 VMS 0.761364 0.918605
6 A5A 0.758621 0.940476
7 SSA 0.75 0.97619
8 52H 0.741573 0.908046
9 DSZ 0.736264 0.97619
10 53H 0.733333 0.908046
11 5CA 0.733333 0.97619
12 TSB 0.733333 0.952381
13 G5A 0.724138 0.952941
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 8X1 0.659574 0.920455
20 P5A 0.642857 0.910112
21 8PZ 0.633663 0.97619
22 LMS 0.623529 0.939759
23 WSA 0.611111 0.964286
24 4AD 0.59596 0.847059
25 8Q2 0.576577 0.942529
26 4YB 0.574074 0.931035
27 SON 0.55914 0.793103
28 649 0.553571 0.910112
29 A 0.550562 0.776471
30 AMP 0.550562 0.776471
31 A2D 0.549451 0.8
32 BA3 0.537634 0.8
33 CA0 0.536842 0.802326
34 5AL 0.535354 0.790698
35 ABM 0.532609 0.758621
36 B4P 0.531915 0.8
37 AP5 0.531915 0.8
38 DAL AMP 0.529412 0.790698
39 AHX 0.528846 0.827586
40 3DH 0.52809 0.678161
41 SRA 0.527473 0.802326
42 GAP 0.525253 0.781609
43 AOC 0.521739 0.697674
44 A12 0.521277 0.793103
45 AP2 0.521277 0.793103
46 ADX 0.520833 0.916667
47 AU1 0.520833 0.802326
48 ADN 0.518072 0.714286
49 XYA 0.518072 0.714286
50 RAB 0.518072 0.714286
51 5CD 0.517647 0.682353
52 ADP 0.515789 0.8
53 ATP 0.515464 0.8
54 HEJ 0.515464 0.8
55 5X8 0.515464 0.729412
56 50T 0.515464 0.770115
57 NB8 0.514019 0.827586
58 AN2 0.510417 0.811765
59 AT4 0.510417 0.813953
60 PRX 0.510204 0.741573
61 APR 0.510204 0.8
62 AR6 0.510204 0.8
63 5FA 0.510204 0.8
64 AQP 0.510204 0.8
65 SRP 0.509804 0.813953
66 9ZD 0.509615 0.775281
67 9ZA 0.509615 0.775281
68 ARG AMP 0.508929 0.752688
69 SLU 0.508197 0.897727
70 5N5 0.505882 0.694118
71 M33 0.505155 0.790698
72 SAP 0.50505 0.825581
73 AD9 0.50505 0.781609
74 AGS 0.50505 0.825581
75 PAJ 0.504762 0.758242
76 AMO 0.504762 0.835294
77 TXA 0.5 0.793103
78 ACP 0.5 0.802326
79 A4D 0.5 0.714286
80 9K8 0.5 0.760417
81 XAH 0.495495 0.78022
82 8QN 0.495238 0.790698
83 ANP 0.49505 0.802326
84 APC 0.494949 0.793103
85 DTA 0.494382 0.709302
86 TYR AMP 0.491071 0.804598
87 RBY 0.49 0.793103
88 ADP PO3 0.49 0.797619
89 ADV 0.49 0.793103
90 ME8 0.486239 0.78022
91 PTJ 0.486239 0.747253
92 DLL 0.485981 0.790698
93 A22 0.485714 0.790698
94 SAI 0.485149 0.685393
95 EP4 0.483146 0.644444
96 48N 0.482759 0.786517
97 7MD 0.482456 0.8
98 OAD 0.481481 0.802326
99 9X8 0.481481 0.804598
100 3UK 0.481481 0.781609
101 OOB 0.481132 0.790698
102 5SV 0.481132 0.709677
103 ADP VO4 0.480769 0.790698
104 VO4 ADP 0.480769 0.790698
105 S7M 0.480769 0.703297
106 TAT 0.480392 0.813953
107 T99 0.480392 0.813953
108 ACQ 0.480392 0.802326
109 6RE 0.478723 0.688889
110 M2T 0.477778 0.685393
111 WAQ 0.477064 0.775281
112 LAD 0.477064 0.777778
113 PR8 0.477064 0.769231
114 ADQ 0.476636 0.781609
115 SA8 0.475248 0.663043
116 DSH 0.473684 0.677778
117 NEC 0.473684 0.655172
118 3OD 0.472727 0.802326
119 1ZZ 0.472727 0.723404
120 MTA 0.472527 0.678161
121 00A 0.472222 0.755556
122 MAP 0.471698 0.784091
123 ALF ADP 0.471154 0.744444
124 ATF 0.471154 0.772727
125 ADP ALF 0.471154 0.744444
126 SAH 0.470588 0.712644
127 SFG 0.47 0.697674
128 J7C 0.46875 0.677778
129 A3N 0.46875 0.670455
130 MYR AMP 0.468468 0.723404
131 25A 0.46729 0.77907
132 GEK 0.46729 0.747126
133 6YZ 0.466667 0.802326
134 NAX 0.466102 0.788889
135 9SN 0.464286 0.747253
136 GJV 0.463918 0.681319
137 B5V 0.463636 0.772727
138 A1R 0.462963 0.795455
139 A3R 0.462963 0.795455
140 TXE 0.462185 0.775281
141 7C5 0.46087 0.7
142 FA5 0.460177 0.813953
143 YAP 0.460177 0.804598
144 FYA 0.459459 0.790698
145 7MC 0.458333 0.782609
146 YLB 0.458333 0.744681
147 YLP 0.457627 0.744681
148 25L 0.455357 0.790698
149 ADP BMA 0.454545 0.781609
150 TAD 0.452991 0.797753
151 SMM 0.45283 0.698925
152 ZAS 0.452632 0.712644
153 AMP DBH 0.452174 0.761364
154 SAM 0.451923 0.703297
155 A A 0.45045 0.77907
156 OMR 0.45 0.734043
157 A7D 0.45 0.701149
158 A3S 0.45 0.75
159 AF3 ADP 3PG 0.45 0.758242
160 0UM 0.449541 0.655914
161 S4M 0.44898 0.663158
162 EEM 0.447619 0.666667
163 B5Y 0.447368 0.764045
164 B5M 0.447368 0.764045
165 NVA 2AD 0.446602 0.727273
166 BIS 0.446429 0.755556
167 SXZ 0.446429 0.684783
168 JB6 0.446429 0.795455
169 MAO 0.444444 0.709677
170 A3G 0.443299 0.741176
171 DND 0.441667 0.813953
172 NXX 0.441667 0.813953
173 NAI 0.441667 0.775281
174 TXD 0.441667 0.775281
175 6V0 0.441667 0.766667
176 K15 0.441441 0.642105
177 A3T 0.441176 0.717647
178 DQV 0.440678 0.811765
179 GTA 0.440678 0.76087
180 F2R 0.44 0.763441
181 4UV 0.439655 0.764045
182 TYM 0.438017 0.813953
183 LAQ 0.436975 0.76087
184 COD 0.436508 0.757895
185 ATP A A A 0.434783 0.788235
186 YLC 0.434426 0.76087
187 EO7 0.434343 0.896552
188 LPA AMP 0.433333 0.76087
189 AR6 AR6 0.432203 0.77907
190 4UU 0.432203 0.764045
191 AFH 0.432203 0.758242
192 AYB 0.432 0.736842
193 MHZ 0.431373 0.65625
194 UP5 0.429752 0.784091
195 IOT 0.427419 0.736842
196 2VA 0.427184 0.701149
197 3AM 0.427083 0.744186
198 5AD 0.425287 0.630952
199 AHZ 0.425 0.741935
200 YLA 0.424 0.744681
201 G3A 0.423729 0.766667
202 AP0 0.422764 0.747253
203 Y3J 0.422222 0.616279
204 CNA 0.420635 0.835294
205 GA7 0.420168 0.772727
206 G5P 0.420168 0.766667
207 62X 0.419643 0.628866
208 A4P 0.419355 0.729167
209 A5D 0.419048 0.709302
210 80F 0.418605 0.782609
211 4UW 0.418033 0.73913
212 A2P 0.415842 0.764706
213 A3P 0.415842 0.776471
214 NAJ PZO 0.415385 0.766667
215 VRT 0.415094 0.715909
216 SO8 0.415094 0.693182
217 139 0.412698 0.769231
218 4TC 0.41129 0.786517
219 UPA 0.41129 0.775281
220 V3L 0.411215 0.77907
221 N0B 0.410448 0.744681
222 AAT 0.407407 0.663043
223 7D5 0.40625 0.707865
224 D3Y 0.405405 0.732558
225 KB1 0.405172 0.655914
226 KH3 0.404959 0.635417
227 7D7 0.404494 0.632184
228 2SA 0.40367 0.813953
229 NAD 0.403101 0.811765
230 AMP NAD 0.403101 0.790698
231 NAJ PYZ 0.402985 0.734043
232 NAQ 0.402985 0.766667
233 2AM 0.402062 0.755814
234 S8M 0.401786 0.727273
235 T5A 0.401575 0.763441
236 ADJ 0.401575 0.734043
237 594 0.401515 0.833333
238 3NZ 0.4 0.727273
239 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 with APoc: 159
This union binding pocket(no: 1) in the query (biounit: 2xgt.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5G48 1FL 1.3369
2 5VAD 91Y 1.37931
3 5VM6 9EG 1.45985
4 5F7J ADE 1.5625
5 2OJW ADP 1.5625
6 3A7R LAQ 1.78042
7 3IAL PR8 1.83908
8 5KJW 53C 1.87354
9 2Z3U CRR 1.88235
10 3NZ1 3NY 1.91571
11 2R09 4IP 2.01729
12 3UH0 TSB 2.06897
13 2QHS OCA 2.1097
14 1SES AHX 2.13777
15 1SES AMP 2.13777
16 5DMZ ADP 2.19178
17 4YRI 4JH 2.19298
18 1SDW IYT 2.2293
19 4YDQ ANP 2.29885
20 4YDQ HFG 2.29885
21 4RF7 ARG 2.29885
22 1YFS ALA 2.29885
23 2FN1 SAL 2.29885
24 2QHV OC9 2.38095
25 4HWT 1B2 2.42131
26 3DOO SKM 2.52708
27 4WOE ADP 2.52874
28 5W75 SUC 2.55102
29 5LUN OGA 2.55682
30 3T4L ZEA 2.59259
31 1VRP ADP 2.62467
32 3TEG DAH 2.6506
33 3GD8 GOL 2.69058
34 5DBX ANP 2.7439
35 5V59 8X1 2.75862
36 2J3M ATP 2.75862
37 2J3M PRI 2.75862
38 2X1L ADN 2.75862
39 2C78 PUL 2.96296
40 5AHN IMP 2.98851
41 5A1S FLC 2.98851
42 4OYA 1VE 2.98851
43 1H3F TYE 3.00926
44 4KBA 1QM 3.02115
45 5LHT TIH 3.06122
46 6FOG OXL 3.125
47 4HWS 1B3 3.16302
48 4D06 X8W 3.18021
49 2CYC TYR 3.2
50 3HXU A5A 3.21839
51 2ZTG A5A 3.21839
52 3ERR AMP 3.21839
53 2R0D 4IP 3.21839
54 2HJ4 PNZ 3.3241
55 2JK0 ASP 3.38462
56 2ART LPA AMP 3.43511
57 3UW5 MAA CHG PRO 0DQ 3.44828
58 1F9V ADP 3.45821
59 2X00 GYN 3.52423
60 2RDE C2E 3.58566
61 5T8U LPA 3.61111
62 4MOB ADP 3.61446
63 4H2X G5A 3.67816
64 4H2V AMP 3.67816
65 3MF2 AMP 3.67816
66 3QO8 SSA 3.67816
67 4H2W AMP 3.67816
68 4H2W 5GP 3.67816
69 3SAO DBH 3.75
70 1NXJ TLA 3.82514
71 5YJS SAL 3.84615
72 2I4O ATP 3.90805
73 1WLE SRP 3.90805
74 1IA9 ANP 3.92857
75 3PDT ADP 4
76 4NAE 1GP 4
77 5XNC N4P 4.04313
78 5UPK ANP 4.16667
79 2Z48 NGA 4.39815
80 3A16 PXO 4.55764
81 2CJ9 SSA 4.5977
82 2CJA ATP 4.5977
83 1GPM AMP 4.5977
84 3CM2 X23 4.61538
85 1U29 I3P 4.65116
86 6DZN AE3 4.69484
87 5OQW A4E 4.72441
88 5H2U 1N1 4.86891
89 6CS9 PIO 4.87805
90 6GW4 CHO 4.88599
91 2G30 ALA ALA PHE 5.03876
92 1B7Y FYA 5.05747
93 5XIJ ANP 5.05747
94 5XIJ 873 5.05747
95 3EB9 FLC 5.26316
96 3F5A SIA GAL NAG 5.28455
97 1FHX 4IP 5.42636
98 12AS AMP 5.45455
99 5C83 4YN 5.45455
100 2E5A LAQ 5.4755
101 2VDF OCT 5.5336
102 2YKL NLD 5.66038
103 3BJU ATP 5.74713
104 5XDT MB3 5.84416
105 1HXD BTN 5.919
106 3O03 GCO 6.18557
107 6E1Q CFA 6.2069
108 5K6A 6QT 6.25
109 5JCJ 6JM 6.25
110 1A5Z FBP 6.26959
111 1FAO 4IP 6.34921
112 4GNC ASO 6.35452
113 3G08 FEE 6.66667
114 1WUW TSU 6.66667
115 3TAO PGH 6.74157
116 3EFS BTN 6.86695
117 5TCI MLI 6.88406
118 1M5W DXP 6.99588
119 1O6B ADP 7.10059
120 1JQN DCO 7.12644
121 5E6O TRP GLU GLU LEU 7.62712
122 5WBF LAC 7.77778
123 5DYO FLU 7.79817
124 1QDS PGA 7.96813
125 5F7U GLC GLC 8.73563
126 5OCG 9R5 8.99471
127 2WOR 2AN 9
128 3TUR DGL 9.05923
129 3L24 GOA 9.1954
130 4V15 PLP 9.23483
131 6FA4 D1W 9.24856
132 5M6N 7H9 9.32203
133 5WHT SIA GAL 9.42029
134 5WHT SIA GAL GLC 9.42029
135 5WHT SIA 9.42029
136 3ZIA ADP 9.52381
137 4Y24 TD2 9.74026
138 2C3H GLC GLC 10.2041
139 4RHS SIA SIA GAL 10.6557
140 1ECM TSA 11.9266
141 5XIO ANP 12.8736
142 4ZTD ALA GLY ALA GLY ALA 13.0435
143 4CS4 ANP 14.2336
144 4CS4 AXZ 14.2336
145 6MJ7 ARG 14.5455
146 5EJL C2E 16.7816
147 6GNO XDI 17.7778
148 5HWV MBN 20
149 3IWD M2T 20.9677
150 2CDO GAL AAL GAL AAL GAL AAL 24.375
151 3H0L ADP 26.5957
152 3A5Y KAA 28.4058
153 1RZX ACE VAL LYS GLU SER LEU VAL 28.5714
154 1G51 AMO 29.1954
155 1E1O LYS 31.0345
156 3E9I XAH 32.6437
157 3A5Z KAA 35.3659
158 3G1Z AMP 35.5828
159 3REU ATP 39.1156
Pocket No.: 2; Query (leader) PDB : 2XGT; Ligand: NSS; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 2xgt.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5VAD PRO 1.37931
2 3V8S 0HD 1.70732
3 4M3P HCS 1.72414
4 2G50 ALA 1.83908
5 3PE2 E1B 2.07715
6 3W25 XYP XYP 2.08333
7 4DBH OXL 2.08333
8 1OFL NGK GCD 2.52874
9 1LSH PLD 2.52874
10 3ACL 3F1 2.7027
11 1OLT SAM 2.75862
12 4TQK NAG 2.95567
13 1Y7P RIP 3.13901
14 6C0B PAM 3.20513
15 5JJU AMP 3.23529
16 1T9D P22 3.44828
17 3CBC DBS 3.53535
18 2YPI PGA 3.64372
19 3RWP ABQ 3.85852
20 5YV5 ADP 3.90805
21 1KAH HIS 3.90805
22 4RKX 3S9 4.21456
23 5TZO 7V7 4.25532
24 6CA4 MLI 4.4
25 4RYV ZEA 4.51613
26 2W5P CL8 4.69799
27 5WL1 D3D 5.05051
28 5WL1 CUY 5.05051
29 6EWZ APC 5.06329
30 2QPU QPS 5.18518
31 2QPU QPU 5.18518
32 5LXT GTP 5.59441
33 5EYW PGA 5.62249
34 4B9E FAH 5.64784
35 2GQS C2R 5.90717
36 6FOF LAT 6.12245
37 4DS0 A2G GAL NAG FUC 6.13497
38 3O5N BR0 6.25
39 4ONT SIA GAL BGC 6.30915
40 1SW0 PGA 6.45161
41 3UW4 MAA CHG PRO 0DQ 6.52174
42 1OPB RET 7.46269
43 4JZ8 CIT 7.57098
44 5H9P TD2 7.59494
45 2CJU PHX 7.9646
46 4K55 H6P 8.06452
47 5FUI APY 8.33333
48 5F6U 5VK 10.1911
49 5TVF CGQ 10.5882
50 1VJ7 GPX 11.9593
51 5XIO HFG 12.8736
52 1I7M CG 13.4328
53 5AYT L6Y 14.4654
54 2RHQ GAX 16.6667
55 2BVE PH5 17.6471
56 3TCT 3MI 18.1102
57 1ZEI CRS 28.3019
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