Receptor
PDB id Resolution Class Description Source Keywords
2XTI 2.4 Å EC: 6.1.1.4 ASPARAGINYL-TRNA SYNTHETASE FROM BRUGIA MALAYI COMPLEXED WIT 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 MA 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
527.455 n/a P(=O)...
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
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: ATP MG; Similar ligands found: 376
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP PO3 1 1
2 ATP MG 1 1
3 ADP BEF 0.888889 1
4 ADP MG 0.888889 1
5 BEF ADP 0.831169 0.971429
6 ATP A 0.813953 0.985507
7 ATP A A A 0.813953 0.985507
8 ALF ADP 0.8 0.918919
9 VO4 ADP 0.8 0.944444
10 AMP MG 0.756757 0.985294
11 ANP MG 0.756098 0.957747
12 ADP BMA 0.735632 0.944444
13 A 0.72 0.942857
14 AMP 0.72 0.942857
15 A2D 0.714286 0.943662
16 45A 0.714286 0.916667
17 ABM 0.714286 0.916667
18 GAP 0.710843 0.944444
19 ADP 0.708861 0.943662
20 APC MG 0.707317 0.971429
21 AR6 AR6 0.702128 0.971429
22 PO4 PO4 A A A A PO4 0.696629 0.956522
23 AP2 0.696203 0.905405
24 BA3 0.696203 0.943662
25 A12 0.696203 0.905405
26 B4P 0.6875 0.943662
27 AP5 0.6875 0.943662
28 AT4 0.679012 0.905405
29 AN2 0.679012 0.930556
30 APC 0.674699 0.905405
31 M33 0.670732 0.930556
32 DAL AMP 0.670455 0.957747
33 SRA 0.666667 0.891892
34 HEJ 0.662651 0.943662
35 ACP 0.662651 0.917808
36 ATP 0.662651 0.943662
37 50T 0.662651 0.90411
38 AR6 0.654762 0.943662
39 APR 0.654762 0.943662
40 AQP 0.654762 0.943662
41 5FA 0.654762 0.943662
42 AHZ 0.653061 0.860759
43 ACQ 0.651163 0.917808
44 AU1 0.650602 0.917808
45 CA0 0.650602 0.917808
46 ADX 0.650602 0.848101
47 AD9 0.647059 0.917808
48 RBY 0.647059 0.905405
49 AGS 0.647059 0.893333
50 ADV 0.647059 0.905405
51 KG4 0.642857 0.917808
52 PRX 0.635294 0.891892
53 ALF ADP 3PG 0.633663 0.883117
54 AF3 ADP 3PG 0.633663 0.883117
55 ANP 0.632184 0.917808
56 TAT 0.632184 0.905405
57 T99 0.632184 0.905405
58 6YZ 0.629214 0.917808
59 NAD IBO 0.627451 0.971429
60 NAD TDB 0.627451 0.971429
61 4TA 0.622642 0.85
62 MYR AMP 0.621053 0.860759
63 ATF 0.617977 0.905405
64 LMS 0.6125 0.825
65 5AL 0.606742 0.930556
66 8LE 0.606742 0.893333
67 V2G 0.606742 0.87013
68 HQG 0.604396 0.930556
69 SON 0.6 0.905405
70 MAP 0.597826 0.893333
71 A22 0.597826 0.930556
72 AMP DBH 0.59596 0.917808
73 8LH 0.593407 0.905405
74 SRP 0.593407 0.905405
75 AMP NAD 0.592593 0.957747
76 9X8 0.589474 0.893333
77 5N5 0.586667 0.816901
78 ADQ 0.585106 0.917808
79 A1R 0.585106 0.881579
80 A3R 0.585106 0.881579
81 ARG AMP 0.584158 0.85
82 ADN 0.581081 0.842857
83 XYA 0.581081 0.842857
84 RAB 0.581081 0.842857
85 QA7 0.580645 0.893333
86 8LQ 0.580645 0.905405
87 JNT 0.578947 0.917808
88 AOC 0.578313 0.84507
89 NAJ PZO 0.576577 0.894737
90 OZV 0.574468 0.943662
91 5SV 0.574468 0.846154
92 OOB 0.574468 0.930556
93 8QN 0.574468 0.930556
94 25A 0.574468 0.943662
95 9ZD 0.574468 0.881579
96 9ZA 0.574468 0.881579
97 Z5A 0.573913 0.819277
98 OAD 0.572917 0.917808
99 NAJ PYZ 0.570175 0.85
100 5AS 0.569767 0.776471
101 AMO 0.568421 0.905405
102 4AD 0.568421 0.918919
103 PAJ 0.568421 0.858974
104 LPA AMP 0.567308 0.860759
105 NAD 0.563636 0.957747
106 DLL 0.5625 0.930556
107 AHX 0.5625 0.87013
108 00A 0.5625 0.881579
109 BIS 0.561224 0.881579
110 3OD 0.561224 0.917808
111 A4D 0.558442 0.816901
112 5CD 0.558442 0.828571
113 3UK 0.556701 0.917808
114 25L 0.555556 0.930556
115 A3D 0.553571 0.944444
116 7MD 0.553398 0.8375
117 AFH 0.553398 0.858974
118 WAQ 0.55102 0.881579
119 B5V 0.55102 0.905405
120 LAD 0.55102 0.858974
121 PR8 0.55102 0.848101
122 H1Q 0.550562 0.929577
123 9SN 0.55 0.87013
124 GTP MG 0.547368 0.905405
125 1ZZ 0.545455 0.8375
126 JB6 0.545455 0.881579
127 ME8 0.545455 0.8375
128 TXA 0.545455 0.905405
129 PTJ 0.545455 0.87013
130 FYA 0.545455 0.90411
131 NB8 0.545455 0.87013
132 KMQ 0.544554 0.905405
133 EP4 0.5375 0.773333
134 7D5 0.536585 0.851351
135 NAE 0.534483 0.918919
136 G5A 0.532609 0.776471
137 A5A 0.531915 0.804878
138 M2T 0.530864 0.776316
139 DTA 0.530864 0.808219
140 3DH 0.53012 0.794521
141 NAQ 0.529915 0.894737
142 B5Y 0.529412 0.893333
143 B5M 0.529412 0.893333
144 FA5 0.529412 0.905405
145 G3A 0.528846 0.87013
146 7D3 0.528736 0.853333
147 ZID 0.525424 0.944444
148 LEU LMS 0.525253 0.767442
149 MTA 0.52439 0.794521
150 XAH 0.524272 0.8375
151 G5P 0.52381 0.87013
152 A3P 0.522727 0.942857
153 PAP 0.521739 0.929577
154 4UV 0.519231 0.893333
155 GTA 0.518868 0.860759
156 DQV 0.518868 0.930556
157 TAD 0.518868 0.858974
158 NAX 0.518519 0.848101
159 NAI 0.518519 0.881579
160 TSB 0.515464 0.795181
161 TXE 0.513761 0.881579
162 6RE 0.511628 0.779221
163 2A5 0.51087 0.866667
164 SSA 0.510417 0.776471
165 GA7 0.509434 0.88
166 4UU 0.509434 0.893333
167 48N 0.509259 0.87013
168 YLP 0.509259 0.817073
169 4TC 0.509091 0.87013
170 AP0 0.509091 0.87013
171 3AM 0.505882 0.901408
172 A2P 0.505618 0.928571
173 7D4 0.505495 0.853333
174 ATR 0.505376 0.915493
175 VMS 0.505155 0.785714
176 52H 0.505155 0.776471
177 54H 0.505155 0.785714
178 DSZ 0.50505 0.776471
179 UP5 0.504587 0.893333
180 DND 0.504587 0.931507
181 TXD 0.504587 0.881579
182 6V0 0.504587 0.87013
183 ZAS 0.5 0.810811
184 J7C 0.5 0.766234
185 A3N 0.5 0.783784
186 LAQ 0.5 0.8375
187 OMR 0.5 0.82716
188 5CA 0.5 0.776471
189 NDE 0.5 0.931507
190 8X1 0.5 0.75
191 53H 0.5 0.776471
192 N01 0.495726 0.957747
193 NMN AMP PO4 0.495652 0.918919
194 ADJ 0.495575 0.82716
195 139 0.495575 0.848101
196 7MC 0.495495 0.817073
197 L3W 0.495495 0.905405
198 YLB 0.495495 0.817073
199 S4M 0.494382 0.702381
200 NDC 0.492063 0.894737
201 A4P 0.491071 0.797619
202 4UW 0.490909 0.858974
203 P5A 0.490196 0.741573
204 ENQ 0.490196 0.942857
205 LSS 0.49 0.758621
206 NSS 0.49 0.797619
207 MAO 0.488889 0.756098
208 DSH 0.488636 0.74359
209 NAD BBN 0.48855 0.839506
210 F2R 0.486957 0.817073
211 TYM 0.486486 0.905405
212 9K8 0.485437 0.730337
213 NVA LMS 0.485149 0.770115
214 O02 0.484211 0.87013
215 5X8 0.483871 0.783784
216 IMO 0.483146 0.901408
217 T5A 0.482456 0.817073
218 YLC 0.482143 0.8375
219 UPA 0.482143 0.881579
220 NWW 0.481481 0.757143
221 NAD CJ3 0.481203 0.809524
222 V3L 0.479167 0.943662
223 CNA 0.478261 0.931507
224 6MZ 0.477778 0.902778
225 GJV 0.477778 0.769231
226 2AM 0.476744 0.888889
227 GSU 0.475728 0.776471
228 KAA 0.475728 0.75
229 A2R 0.474747 0.930556
230 FAD NBT 0.474453 0.747253
231 5AD 0.474359 0.768116
232 PPS 0.474227 0.825
233 SA8 0.473684 0.725
234 IOT 0.473684 0.807229
235 ITT 0.473118 0.888889
236 8PZ 0.471698 0.776471
237 COD 0.470085 0.788235
238 YLA 0.469565 0.817073
239 AV2 0.469388 0.864865
240 SFG 0.468085 0.77027
241 B1U 0.46729 0.752809
242 YSA 0.46729 0.776471
243 CNV FAD 0.467153 0.790698
244 DZD 0.466102 0.858974
245 AYB 0.465517 0.807229
246 SAM 0.463918 0.728395
247 A7D 0.462366 0.797297
248 80F 0.462185 0.817073
249 FAD CNX 0.460993 0.723404
250 OVE 0.460674 0.853333
251 GDP BEF 0.46 0.881579
252 6AD 0.459184 0.858974
253 BTX 0.457627 0.817073
254 MHZ 0.457447 0.694118
255 71V 0.456522 0.857143
256 A3G 0.455556 0.797297
257 COA FLC 0.455285 0.809524
258 DAL FAD PER 0.454545 0.764045
259 BT5 0.453782 0.807229
260 6C6 0.453608 0.855263
261 SAI 0.453608 0.753247
262 JSQ 0.453608 0.893333
263 SAH 0.453608 0.763158
264 HFD 0.453608 0.893333
265 CUU 0.452632 0.916667
266 GDP AF3 0.451923 0.8375
267 Y3J 0.451219 0.746479
268 M24 0.45082 0.848101
269 NAD NDT 0.450704 0.723404
270 4YB 0.45045 0.758621
271 7D7 0.45 0.763889
272 SMM 0.45 0.722892
273 K3E 0.449541 0.789474
274 M7G A2M G 0.448276 0.781609
275 PAX 0.448 0.82716
276 P33 FDA 0.447552 0.764045
277 P6G FDA 0.447552 0.790698
278 NDP DTT 0.446154 0.839506
279 NO7 0.445545 0.88
280 7C5 0.445455 0.815789
281 K3K 0.444444 0.8
282 EEM 0.444444 0.728395
283 A5D 0.443299 0.808219
284 KOY 0.442478 0.824324
285 ARU 0.442308 0.8125
286 NAJ 0.440678 0.957747
287 38V 0.44 0.8375
288 NAP 0.44 0.944444
289 NEC 0.43956 0.743243
290 YLY 0.439024 0.807229
291 FAD T2C 0.438356 0.747253
292 NA7 0.438095 0.905405
293 GDP ALF 0.438095 0.8375
294 DAT 0.4375 0.853333
295 QXP 0.436893 0.741176
296 GEK 0.436893 0.779221
297 TAP 0.436508 0.906667
298 FAD NBA 0.436242 0.723404
299 V47 0.435644 0.805556
300 S7M 0.435644 0.728395
301 D4F 0.435484 0.8375
302 WSA 0.434783 0.785714
303 6IA 0.434343 0.8125
304 3AT 0.434343 0.916667
305 J4G 0.433962 0.893333
306 GTP 5GP 0.433628 0.918919
307 NHD 0.433333 0.930556
308 EAD 0.433071 0.848101
309 NA0 0.433071 0.931507
310 0UM 0.432692 0.716049
311 AMZ 0.431818 0.863014
312 A3S 0.431579 0.808219
313 P1H 0.430769 0.82716
314 AAT 0.43 0.725
315 N0B 0.428571 0.817073
316 GDP 7MG 0.428571 0.883117
317 K2H 0.428571 0.753247
318 PGS 0.427083 0.857143
319 NWQ 0.426966 0.736111
320 2SA 0.425743 0.88
321 A6D 0.424528 0.7625
322 QXG 0.424528 0.732558
323 APC G U 0.424 0.857143
324 D5M 0.423913 0.851351
325 N5O 0.423913 0.76
326 DA 0.423913 0.851351
327 AVV 0.423077 0.87013
328 A3T 0.42268 0.819444
329 649 0.422414 0.741573
330 NIA 0.422222 0.820513
331 K2K 0.420561 0.734177
332 R2V 0.420561 0.741176
333 DTP 0.42 0.853333
334 AAM 0.419355 0.942857
335 8Q2 0.418803 0.75
336 BUA COA 0.41791 0.790698
337 O05 0.416667 0.819277
338 C2R 0.41573 0.851351
339 62X 0.415094 0.682353
340 N5A 0.414894 0.733333
341 EO7 0.414894 0.785714
342 NFD 0.414634 0.906667
343 LQJ 0.414414 0.916667
344 128 0.413793 0.752941
345 FB0 0.413534 0.761364
346 GGZ 0.413462 0.8
347 KY2 0.413462 0.728395
348 101 0.413043 0.851351
349 TM1 0.412844 0.771084
350 3AD 0.411765 0.828571
351 PLP AAD 0.41129 0.770115
352 K15 0.411215 0.698795
353 0WD 0.409836 0.87013
354 S8M 0.409524 0.75641
355 6K6 0.409524 0.902778
356 ALF 5GP 0.407767 0.8375
357 KY8 0.407407 0.746835
358 FDA 0.407407 0.788235
359 AIR 0.406977 0.873239
360 KYB 0.40566 0.728395
361 NZQ 0.404959 0.858974
362 KL2 0.404494 0.810811
363 6FA 0.404412 0.817073
364 SXZ 0.40367 0.728395
365 6NA COA 0.402878 0.772727
366 ACK 0.402174 0.859155
367 QQY 0.402174 0.813333
368 7DD 0.402062 0.929577
369 N6P 0.401869 0.887324
370 K3H 0.401786 0.746835
371 NJP 0.401639 0.918919
372 9JJ 0.4 0.860759
373 SLU 0.4 0.767442
374 KB1 0.4 0.716049
375 HMG 0.4 0.790698
376 KY5 0.4 0.74359
Ligand no: 2; Ligand: NB8; Similar ligands found: 355
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 8LH 0.717391 0.886076
8 8QN 0.712766 0.909091
9 FA5 0.707071 0.935065
10 4AD 0.705263 0.948052
11 CA0 0.704545 0.922078
12 QA7 0.702128 0.875
13 KG4 0.696629 0.922078
14 YLP 0.692308 0.847059
15 PAJ 0.6875 0.865854
16 8LQ 0.684211 0.910256
17 YLB 0.672897 0.847059
18 A2D 0.666667 0.896104
19 PTJ 0.66 0.853659
20 8LE 0.659574 0.875
21 YLC 0.657407 0.86747
22 AN2 0.655556 0.909091
23 BA3 0.651685 0.896104
24 TYM 0.648148 0.935065
25 AHX 0.646465 0.974026
26 DLL 0.646465 0.909091
27 B4P 0.644444 0.896104
28 ADP 0.644444 0.896104
29 AP5 0.644444 0.896104
30 YLA 0.63964 0.847059
31 AT4 0.637363 0.8625
32 AYB 0.633929 0.837209
33 A 0.632184 0.87013
34 AMP 0.632184 0.87013
35 ANP 0.631579 0.897436
36 M33 0.630435 0.884615
37 ADX 0.630435 0.811765
38 AGS 0.62766 0.851852
39 TXA 0.627451 0.910256
40 OOB 0.626263 0.909091
41 ACP 0.623656 0.897436
42 HEJ 0.623656 0.896104
43 ATP 0.623656 0.896104
44 50T 0.623656 0.860759
45 WAQ 0.617647 0.8875
46 APR 0.617021 0.921053
47 AR6 0.617021 0.921053
48 AQP 0.617021 0.896104
49 PRX 0.617021 0.82716
50 5FA 0.617021 0.896104
51 00A 0.613861 0.864198
52 AU1 0.612903 0.897436
53 ABM 0.611111 0.848101
54 45A 0.611111 0.848101
55 AD9 0.610526 0.873418
56 3UK 0.607843 0.897436
57 AMP MG 0.606742 0.857143
58 SRA 0.606742 0.82716
59 XAH 0.603774 0.91358
60 PR8 0.601942 0.878049
61 B5V 0.601942 0.886076
62 ACQ 0.597938 0.897436
63 AP2 0.597826 0.886076
64 A12 0.597826 0.886076
65 YLY 0.596639 0.837209
66 1ZZ 0.596154 0.823529
67 B5Y 0.59434 0.875
68 B5M 0.59434 0.875
69 9ZA 0.594059 0.8875
70 9ZD 0.594059 0.8875
71 V2G 0.591837 0.9
72 HQG 0.59 0.909091
73 A1R 0.588235 0.8875
74 ATF 0.585859 0.8625
75 SON 0.585106 0.910256
76 9SN 0.584906 0.853659
77 DAL AMP 0.584158 0.884615
78 N0B 0.581967 0.847059
79 GAP 0.581633 0.873418
80 3OD 0.580952 0.922078
81 6YZ 0.58 0.897436
82 OAD 0.576923 0.922078
83 4UV 0.568807 0.875
84 A22 0.568627 0.884615
85 ADP BEF 0.568421 0.87013
86 ADP MG 0.568421 0.87013
87 JNT 0.567308 0.897436
88 APC 0.56701 0.886076
89 FYA 0.566038 0.884615
90 TAT 0.565657 0.8625
91 T99 0.565657 0.8625
92 25A 0.563107 0.871795
93 OZV 0.563107 0.896104
94 5SV 0.563107 0.788235
95 9X8 0.561905 0.875
96 RBY 0.561224 0.910256
97 ADV 0.561224 0.910256
98 APC MG 0.561224 0.848101
99 7MD 0.558559 0.91358
100 4UU 0.558559 0.875
101 ADQ 0.557692 0.897436
102 A3R 0.557692 0.8875
103 ANP MG 0.554455 0.884615
104 MAP 0.553398 0.875
105 LAQ 0.548673 0.823529
106 IOT 0.547009 0.837209
107 ADP PO3 0.545455 0.87013
108 ATP MG 0.545455 0.87013
109 48N 0.54386 0.9
110 BEF ADP 0.54 0.848101
111 4UW 0.53913 0.843373
112 BIS 0.537037 0.841463
113 SSA 0.533981 0.827586
114 F2R 0.533333 0.869048
115 25L 0.53211 0.884615
116 ARG AMP 0.530973 0.835294
117 DSZ 0.528302 0.848837
118 LMS 0.526882 0.790698
119 DQV 0.526316 0.909091
120 NAI 0.525862 0.864198
121 6V0 0.525862 0.853659
122 TXD 0.525862 0.864198
123 G5A 0.524752 0.806818
124 BT5 0.52459 0.837209
125 VO4 ADP 0.524272 0.85
126 ALF ADP 0.524272 0.807229
127 A5A 0.524272 0.793103
128 5CA 0.52381 0.827586
129 TSB 0.52381 0.804598
130 KMQ 0.522523 0.886076
131 G3A 0.522124 0.853659
132 TXE 0.521368 0.864198
133 80F 0.520325 0.869048
134 MYR AMP 0.518182 0.802326
135 G5P 0.517544 0.853659
136 GA7 0.517544 0.8625
137 AFH 0.517544 0.865854
138 L3W 0.516949 0.886076
139 COD 0.516393 0.818182
140 52H 0.514286 0.766667
141 54H 0.514286 0.775281
142 VMS 0.514286 0.775281
143 LSS 0.514019 0.788889
144 NSS 0.514019 0.827586
145 GTA 0.513043 0.823529
146 DND 0.512821 0.910256
147 NAX 0.512821 0.878049
148 5AS 0.510204 0.747253
149 53H 0.509434 0.766667
150 OMR 0.508475 0.835294
151 M24 0.507937 0.878049
152 AP0 0.504202 0.831325
153 7MC 0.504202 0.891566
154 AOC 0.5 0.759494
155 GSU 0.5 0.827586
156 KAA 0.5 0.78022
157 AMP DBH 0.5 0.85
158 8PZ 0.495575 0.827586
159 JB6 0.495495 0.841463
160 NVA LMS 0.495413 0.78022
161 5X8 0.49505 0.794872
162 5CD 0.494382 0.74359
163 RAB 0.494253 0.779221
164 XYA 0.494253 0.779221
165 ADN 0.494253 0.779221
166 D4F 0.492188 0.845238
167 T5A 0.491803 0.847059
168 YSA 0.491228 0.806818
169 ADP BMA 0.490909 0.873418
170 2A5 0.490196 0.85
171 CNA 0.487805 0.910256
172 A4P 0.487603 0.806818
173 UP5 0.487395 0.875
174 TAD 0.487179 0.865854
175 P5A 0.486486 0.771739
176 J4G 0.486486 0.923077
177 PAP 0.485437 0.883117
178 ALF ADP 3PG 0.483333 0.843373
179 AF3 ADP 3PG 0.483333 0.843373
180 5N5 0.483146 0.75641
181 AHZ 0.483051 0.802326
182 ATP A A A 0.482456 0.858974
183 ATP A 0.482456 0.858974
184 8X1 0.481481 0.78022
185 SFG 0.480392 0.782051
186 NAD 0.48 0.884615
187 BTX 0.48 0.825581
188 ADJ 0.479675 0.835294
189 4TC 0.479339 0.876543
190 UPA 0.479339 0.864198
191 LPA AMP 0.478992 0.802326
192 7D5 0.478723 0.790123
193 A4D 0.477778 0.75641
194 LEU LMS 0.477477 0.777778
195 SMM 0.476636 0.715909
196 S7M 0.476636 0.72093
197 A3S 0.475248 0.818182
198 7D3 0.474747 0.814815
199 6RE 0.474227 0.72619
200 3DH 0.473684 0.716049
201 DTA 0.473118 0.728395
202 M2T 0.473118 0.682353
203 A3D 0.472441 0.873418
204 PPS 0.471698 0.790698
205 EEM 0.471698 0.72093
206 SA8 0.471154 0.738095
207 ATR 0.471154 0.87013
208 WSA 0.471074 0.816092
209 7D4 0.470588 0.814815
210 A3P 0.47 0.87013
211 NAE 0.469231 0.851852
212 9K8 0.469027 0.705263
213 139 0.467742 0.855422
214 SAH 0.466667 0.775
215 SAI 0.466667 0.765432
216 H1Q 0.466019 0.835443
217 NAQ 0.465649 0.831325
218 J7C 0.464646 0.73494
219 EP4 0.462366 0.698795
220 SAM 0.462264 0.72093
221 6MZ 0.46 0.835443
222 A2R 0.458716 0.909091
223 ITT 0.456311 0.846154
224 A2P 0.455446 0.857143
225 8Q2 0.455285 0.8
226 NAD IBO 0.455285 0.871795
227 NAD TDB 0.455285 0.871795
228 EAD 0.455224 0.855422
229 A3G 0.454545 0.807692
230 AR6 AR6 0.453782 0.871795
231 2SA 0.453704 0.935065
232 3AM 0.453608 0.833333
233 DZD 0.453125 0.865854
234 MTA 0.452632 0.716049
235 A3T 0.451923 0.782051
236 ZID 0.451128 0.873418
237 IMO 0.45 0.833333
238 A3N 0.45 0.728395
239 0UM 0.446429 0.729412
240 NAJ PZO 0.446154 0.831325
241 FB0 0.446043 0.791209
242 NWW 0.445652 0.723684
243 GJV 0.445545 0.717647
244 NO7 0.445455 0.839506
245 AMP NAD 0.445312 0.884615
246 6AD 0.444444 0.821429
247 NAJ PYZ 0.443609 0.793103
248 ARU 0.442478 0.77907
249 P1H 0.442029 0.835294
250 NDE 0.442029 0.8625
251 B1U 0.440678 0.763441
252 O02 0.439252 0.876543
253 HFD 0.439252 0.851852
254 JSQ 0.439252 0.851852
255 NA7 0.438596 0.886076
256 DAT 0.438095 0.860759
257 CUU 0.438095 0.896104
258 4YB 0.438017 0.808989
259 HAX 0.437956 0.852273
260 GEK 0.4375 0.768293
261 6IA 0.435185 0.8
262 V3L 0.435185 0.896104
263 3AT 0.435185 0.896104
264 DTP 0.435185 0.860759
265 ZAS 0.434343 0.753086
266 0WD 0.434109 0.853659
267 4TA 0.434109 0.813953
268 7C5 0.433333 0.780488
269 A7D 0.432692 0.740741
270 S4M 0.431373 0.659341
271 SXZ 0.431034 0.741176
272 62X 0.429825 0.696629
273 FNK 0.428571 0.791209
274 2AM 0.428571 0.846154
275 D3Y 0.428571 0.797468
276 MAO 0.427184 0.809524
277 K15 0.426087 0.712644
278 6C6 0.425926 0.839506
279 VRT 0.425926 0.777778
280 NEC 0.425743 0.7125
281 DSH 0.425743 0.714286
282 NDC 0.425532 0.831325
283 QXP 0.424779 0.752809
284 AVV 0.424779 0.853659
285 2VA 0.424528 0.7625
286 649 0.424 0.771739
287 3NZ 0.422414 0.790123
288 DCA 0.421053 0.808989
289 ETB 0.421053 0.818182
290 FDA 0.41958 0.797753
291 KOY 0.419355 0.7875
292 38V 0.419118 0.845238
293 6FA 0.416667 0.825581
294 A5D 0.416667 0.728395
295 KYE 0.416667 0.724138
296 NVA 2AD 0.416667 0.768293
297 30N 0.416058 0.742268
298 AMX 0.416058 0.818182
299 OVE 0.415842 0.814815
300 NJP 0.415385 0.875
301 KB1 0.415254 0.729412
302 MHZ 0.415094 0.707865
303 0T1 0.414815 0.808989
304 COA 0.414815 0.808989
305 KXW 0.414634 0.738095
306 AV2 0.414414 0.825
307 NWQ 0.414141 0.705128
308 QXG 0.413793 0.744444
309 71V 0.413462 0.819277
310 CMX 0.413043 0.829545
311 SO8 0.412844 0.753086
312 6K6 0.412281 0.835443
313 Q2P 0.412214 0.704545
314 N5O 0.411765 0.772152
315 D5M 0.411765 0.835443
316 DA 0.411765 0.835443
317 HZ2 0.41129 0.761905
318 FAD 0.410959 0.835294
319 SFD 0.410959 0.742268
320 FAS 0.410959 0.835294
321 NDP 0.410853 0.853659
322 V47 0.410714 0.769231
323 R2V 0.410256 0.752809
324 K3K 0.408333 0.743902
325 OZP 0.408 0.759036
326 TXP 0.407692 0.853659
327 NZQ 0.407692 0.865854
328 5AD 0.406593 0.688312
329 CAO 0.405797 0.782609
330 COS 0.405797 0.791209
331 Z5A 0.405797 0.786517
332 AAT 0.405405 0.697674
333 LQJ 0.404959 0.848101
334 HY8 0.404762 0.761905
335 ODP 0.40458 0.843373
336 Y3J 0.404255 0.670886
337 AMZ 0.40404 0.846154
338 C2R 0.40404 0.858974
339 RFL 0.403974 0.806818
340 N5A 0.403846 0.746835
341 GGZ 0.403509 0.767442
342 KY2 0.403509 0.701149
343 KH3 0.403226 0.704545
344 SLU 0.402985 0.758242
345 SCO 0.402878 0.829545
346 7D7 0.402174 0.6875
347 PGS 0.401869 0.797619
348 PO4 PO4 A A A A PO4 0.401709 0.833333
349 K3E 0.401639 0.73494
350 MCD 0.401408 0.811111
351 FCX 0.4 0.802198
352 62F 0.4 0.823529
353 FAM 0.4 0.791209
354 ACO 0.4 0.782609
355 NPW 0.4 0.86747
Similar Ligands (3D)
Ligand no: 1; Ligand: ATP MG; Similar ligands found: 4
No: Ligand Similarity coefficient
1 ADP AF3 0.9252
2 GNP 0.8808
3 GTP 0.8751
4 7DT 0.8683
Ligand no: 2; Ligand: NB8; Similar ligands found: 1
No: Ligand Similarity coefficient
1 RSN 0.8778
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
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