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Receptor
PDB id Resolution Class Description Source Keywords
12AS 2.2 Å EC: 6.3.1.1 ASPARAGINE SYNTHETASE MUTANT C51A, C315A COMPLEXED WITH L- ASPARAGINE AND AMP ESCHERICHIA COLI K12 LIGASE ASPARAGINE SYNTHETASE NITROGEN FIXATION
Ref.: CRYSTAL STRUCTURE OF ASPARAGINE SYNTHETASE REVEALS A CLOSE EVOLUTIONARY RELATIONSHIP TO CLASS II AMINOACYL-TRNA SYNTHETASE. NAT.STRUCT.BIOL. V. 5 15 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:332;
B:332;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
12AS 2.2 Å EC: 6.3.1.1 ASPARAGINE SYNTHETASE MUTANT C51A, C315A COMPLEXED WITH L- ASPARAGINE AND AMP ESCHERICHIA COLI K12 LIGASE ASPARAGINE SYNTHETASE NITROGEN FIXATION
Ref.: CRYSTAL STRUCTURE OF ASPARAGINE SYNTHETASE REVEALS A CLOSE EVOLUTIONARY RELATIONSHIP TO CLASS II AMINOACYL-TRNA SYNTHETASE. NAT.STRUCT.BIOL. V. 5 15 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 11AS - ASN C4 H8 N2 O3 C([C@@H](C....
2 12AS - AMP C10 H14 N5 O7 P 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 1 families.
1 11AS - ASN C4 H8 N2 O3 C([C@@H](C....
2 12AS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 11AS - ASN C4 H8 N2 O3 C([C@@H](C....
2 12AS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMP; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 A 1 1
2 AMP 1 1
3 A2D 0.833333 0.943662
4 ABM 0.833333 0.943662
5 ADP 0.823529 0.971429
6 A12 0.808824 0.931507
7 AP2 0.808824 0.931507
8 BA3 0.808824 0.943662
9 SRA 0.80303 0.944444
10 AP5 0.797101 0.943662
11 B4P 0.797101 0.943662
12 HEJ 0.788732 0.971429
13 ATP 0.788732 0.971429
14 AT4 0.785714 0.931507
15 AN2 0.785714 0.957747
16 5FA 0.777778 0.971429
17 AQP 0.777778 0.971429
18 APC 0.777778 0.931507
19 CA0 0.774648 0.917808
20 M33 0.774648 0.930556
21 AU1 0.774648 0.944444
22 ADX 0.774648 0.848101
23 ACP 0.763889 0.944444
24 50T 0.763889 0.957747
25 25A 0.75641 0.971429
26 AR6 0.753425 0.943662
27 PRX 0.753425 0.917808
28 APR 0.753425 0.943662
29 ACQ 0.746667 0.944444
30 T99 0.746667 0.931507
31 TAT 0.746667 0.931507
32 SAP 0.743243 0.918919
33 AD9 0.743243 0.944444
34 AGS 0.743243 0.918919
35 RBY 0.743243 0.905405
36 ADV 0.743243 0.905405
37 ANP 0.723684 0.944444
38 ADP PO3 0.72 0.942857
39 6YZ 0.717949 0.944444
40 5AL 0.714286 0.930556
41 SON 0.712329 0.931507
42 LMS 0.710145 0.825
43 RAB 0.709677 0.842857
44 XYA 0.709677 0.842857
45 ADN 0.709677 0.842857
46 ATF 0.705128 0.931507
47 GAP 0.701299 0.891892
48 A22 0.7 0.957747
49 SRP 0.696203 0.905405
50 7D5 0.691176 0.902778
51 A3P 0.684932 0.971014
52 A2P 0.684932 0.956522
53 ADP ALF 0.683544 0.868421
54 ALF ADP 0.683544 0.868421
55 ADQ 0.682927 0.917808
56 MAP 0.679012 0.918919
57 ADP VO4 0.675 0.930556
58 VO4 ADP 0.675 0.930556
59 OOB 0.670732 0.930556
60 9ZA 0.670732 0.906667
61 8QN 0.670732 0.930556
62 5SV 0.670732 0.87013
63 9ZD 0.670732 0.906667
64 PTJ 0.670588 0.894737
65 AOC 0.666667 0.84507
66 PAJ 0.662651 0.858974
67 4AD 0.662651 0.893333
68 A3R 0.662651 0.881579
69 A1R 0.662651 0.881579
70 AMO 0.662651 0.905405
71 5N5 0.661538 0.816901
72 DAL AMP 0.658537 0.90411
73 IMO 0.657534 0.928571
74 AHX 0.654762 0.87013
75 00A 0.654762 0.881579
76 DLL 0.654762 0.930556
77 5AS 0.653333 0.776471
78 A4D 0.651515 0.816901
79 5CD 0.651515 0.828571
80 9X8 0.647059 0.893333
81 OAD 0.647059 0.917808
82 3UK 0.647059 0.917808
83 ADP BMA 0.647059 0.891892
84 25L 0.643678 0.957747
85 PR8 0.639535 0.848101
86 WAQ 0.639535 0.881579
87 LAD 0.639535 0.858974
88 B5V 0.639535 0.905405
89 DTA 0.637681 0.808219
90 V3L 0.6375 0.971429
91 3DH 0.633803 0.794521
92 BIS 0.632184 0.906667
93 ME8 0.632184 0.8375
94 3OD 0.632184 0.917808
95 FYA 0.632184 0.930556
96 NB8 0.632184 0.87013
97 1ZZ 0.632184 0.8375
98 TXA 0.632184 0.905405
99 MTA 0.628571 0.794521
100 3AM 0.625 0.956522
101 EP4 0.623188 0.773333
102 A A 0.62069 0.971429
103 9SN 0.617977 0.87013
104 M2T 0.614286 0.753247
105 JB6 0.613636 0.881579
106 YAP 0.611111 0.893333
107 B5Y 0.611111 0.893333
108 FA5 0.611111 0.905405
109 B5M 0.611111 0.893333
110 MYR AMP 0.606742 0.814815
111 G5A 0.604938 0.776471
112 XAH 0.604396 0.8375
113 4UV 0.597826 0.893333
114 71V 0.597403 0.906667
115 ATP A A A 0.593407 0.929577
116 PAP 0.592593 0.957143
117 G3A 0.591398 0.894737
118 2AM 0.589041 0.942857
119 5X8 0.5875 0.783784
120 6RE 0.586667 0.779221
121 6C6 0.585366 0.905405
122 AFH 0.585106 0.858974
123 4UU 0.585106 0.893333
124 G5P 0.585106 0.894737
125 GA7 0.585106 0.905405
126 7D3 0.584416 0.878378
127 A5A 0.583333 0.804878
128 TSB 0.581395 0.795181
129 AMP DBH 0.580645 0.891892
130 TYR AMP 0.580645 0.868421
131 2A5 0.580247 0.891892
132 DQV 0.578947 0.930556
133 DSH 0.578947 0.74359
134 GTA 0.578947 0.860759
135 TAD 0.578947 0.858974
136 6IA 0.578313 0.858974
137 SSA 0.576471 0.776471
138 AMZ 0.575342 0.888889
139 C2R 0.575342 0.876712
140 PGS 0.575 0.857143
141 7D4 0.575 0.878378
142 ZAS 0.573333 0.786667
143 ATR 0.573171 0.942857
144 LAQ 0.572917 0.8375
145 AAM 0.571429 1
146 J7C 0.571429 0.789474
147 A3N 0.571429 0.783784
148 PPS 0.571429 0.848101
149 AIR 0.571429 0.927536
150 52H 0.569767 0.776471
151 54H 0.569767 0.785714
152 VMS 0.569767 0.785714
153 AR6 AR6 0.568421 0.916667
154 ARG AMP 0.568421 0.82716
155 7MD 0.568421 0.8375
156 YLP 0.56701 0.817073
157 48N 0.56701 0.87013
158 OVE 0.565789 0.90411
159 UPA 0.565657 0.881579
160 2SA 0.564706 0.905405
161 S4M 0.564103 0.682353
162 5CA 0.563218 0.776471
163 53H 0.563218 0.776471
164 8X1 0.563218 0.75
165 UP5 0.561224 0.893333
166 NAI 0.561224 0.881579
167 6V0 0.561224 0.87013
168 NAX 0.561224 0.848101
169 4UW 0.561224 0.858974
170 DND 0.561224 0.905405
171 TXD 0.561224 0.881579
172 NXX 0.561224 0.905405
173 NIA 0.56 0.820513
174 D5M 0.558442 0.902778
175 DA 0.558442 0.902778
176 MAO 0.556962 0.777778
177 AHZ 0.556701 0.814815
178 OMR 0.555556 0.82716
179 ITT 0.555556 0.915493
180 TYM 0.555556 0.905405
181 TXE 0.555556 0.881579
182 5AD 0.552239 0.768116
183 A2R 0.551724 0.957747
184 LPA AMP 0.55102 0.814815
185 DSZ 0.550562 0.776471
186 NSS 0.550562 0.776471
187 LSS 0.550562 0.758621
188 AP0 0.55 0.87013
189 YLC 0.55 0.8375
190 4TC 0.55 0.87013
191 YLB 0.55 0.817073
192 P5A 0.549451 0.741573
193 139 0.54902 0.848101
194 A4P 0.544554 0.819277
195 NVA LMS 0.544444 0.75
196 GJV 0.544304 0.769231
197 7D7 0.544118 0.763889
198 9K8 0.543478 0.711111
199 A7D 0.54321 0.797297
200 AF3 ADP 3PG 0.54 0.835443
201 6K6 0.539326 0.957143
202 IOT 0.539216 0.829268
203 A3G 0.538462 0.797297
204 LEU LMS 0.538462 0.75
205 A5D 0.535714 0.808219
206 7MC 0.534653 0.817073
207 T5A 0.533981 0.817073
208 ADJ 0.533981 0.82716
209 YLA 0.533981 0.817073
210 GSU 0.532609 0.776471
211 KAA 0.532609 0.75
212 7RA 0.531646 0.985507
213 SFG 0.53012 0.77027
214 SAH 0.529412 0.763158
215 HFD 0.529412 0.918919
216 AYB 0.528846 0.807229
217 CNA 0.528846 0.905405
218 N6P 0.527473 0.942029
219 8BR 0.525 0.931507
220 F2R 0.52381 0.839506
221 80F 0.523364 0.817073
222 Y3J 0.521127 0.746479
223 YSA 0.520833 0.776471
224 7RP 0.518987 0.955882
225 BTX 0.518868 0.839506
226 NAD 0.518868 0.930556
227 COD 0.518868 0.788235
228 G A A A 0.518868 0.87013
229 MHZ 0.518072 0.714286
230 SA8 0.517647 0.725
231 6AD 0.517241 0.883117
232 DZD 0.514019 0.858974
233 BT5 0.514019 0.829268
234 RMB 0.5125 0.898551
235 SAI 0.511628 0.753247
236 AV2 0.511364 0.890411
237 8PZ 0.510417 0.776471
238 A3D 0.509259 0.917808
239 A3S 0.506024 0.808219
240 3AT 0.505747 0.943662
241 SAM 0.505747 0.707317
242 SMM 0.505618 0.702381
243 NA7 0.505376 0.931507
244 4TA 0.504673 0.804878
245 AMP NAD 0.504673 0.90411
246 EEM 0.5 0.707317
247 G 0.5 0.905405
248 NEC 0.5 0.743243
249 5GP 0.5 0.905405
250 AAT 0.5 0.725
251 YLY 0.495495 0.807229
252 M24 0.495495 0.848101
253 7C5 0.494949 0.815789
254 DAT 0.494118 0.878378
255 A3T 0.494118 0.819444
256 P2P 0.493827 0.928571
257 FAI 0.493827 0.888889
258 1RB 0.493671 0.911765
259 NAE 0.491071 0.893333
260 U A 0.490909 0.906667
261 NAJ PZO 0.490909 0.846154
262 A G 0.490741 0.881579
263 TM1 0.489583 0.771084
264 A A A 0.489362 0.90411
265 A6D 0.489362 0.740741
266 PO4 PO4 A A A A PO4 0.489362 0.901408
267 S7M 0.488889 0.707317
268 DTP 0.488636 0.878378
269 RBZ 0.4875 0.873239
270 101 0.4875 0.902778
271 EAD 0.486957 0.848101
272 NAQ 0.486726 0.87013
273 U A G G 0.486239 0.881579
274 4YB 0.485149 0.758621
275 NDE 0.483051 0.931507
276 ZID 0.482456 0.917808
277 N0B 0.482456 0.817073
278 WSA 0.480769 0.785714
279 RGT 0.479592 0.931507
280 ARU 0.478723 0.835443
281 GGZ 0.478261 0.8
282 JLN 0.47561 0.863014
283 ANZ 0.475248 0.820513
284 QQY 0.475 0.837838
285 ACK 0.475 0.885714
286 NAJ PYZ 0.473684 0.804878
287 S8M 0.473118 0.779221
288 GEK 0.473118 0.734177
289 AVV 0.473118 0.87013
290 3AD 0.472973 0.828571
291 A U 0.471698 0.868421
292 P1H 0.470588 0.82716
293 0UM 0.468085 0.716049
294 RVP 0.467532 0.847222
295 649 0.466667 0.741573
296 Z5A 0.465517 0.776471
297 PMO 0.464286 0.873239
298 SXZ 0.463918 0.707317
299 62X 0.463158 0.682353
300 QQX 0.4625 0.826667
301 8Q2 0.462264 0.75
302 2VA 0.45977 0.797297
303 IMP 0.458824 0.90411
304 K15 0.458333 0.698795
305 CC5 0.458333 0.84058
306 AS 0.457831 0.855263
307 DDS 0.455556 0.851351
308 V1N 0.455446 0.943662
309 NJP 0.454545 0.918919
310 7DD 0.453488 0.957143
311 93A 0.453488 0.804878
312 G7M 0.453488 0.87013
313 3L1 0.453333 0.77027
314 3D1 0.453333 0.77027
315 EO7 0.452381 0.785714
316 NDC 0.45082 0.87013
317 FB0 0.45082 0.781609
318 0WD 0.45045 0.894737
319 NVA 2AD 0.449438 0.75641
320 26A 0.447368 0.76
321 2FA 0.447368 0.810811
322 2BA 0.447059 0.914286
323 CMP 0.447059 0.927536
324 D3Y 0.446809 0.786667
325 KB1 0.444444 0.716049
326 APU 0.444444 0.893333
327 VRT 0.444444 0.766234
328 SO8 0.444444 0.786667
329 FDA 0.443548 0.809524
330 PUA 0.443478 0.858974
331 ODP 0.441441 0.883117
332 6FA 0.44 0.817073
333 103 0.439024 0.861111
334 RP1 0.439024 0.864865
335 SP1 0.439024 0.864865
336 3NZ 0.438776 0.779221
337 A C A C 0.438596 0.846154
338 7DT 0.438202 0.957143
339 NDP 0.436364 0.894737
340 NPW 0.436364 0.860759
341 MTP 0.434211 0.727273
342 FAS 0.433071 0.82716
343 SFD 0.433071 0.712766
344 FAD 0.433071 0.82716
345 IRN 0.432432 0.867647
346 ZZB 0.432432 0.792683
347 TXP 0.432432 0.894737
348 NZQ 0.432432 0.883117
349 62F 0.430769 0.8375
350 FNK 0.430769 0.781609
351 128 0.429907 0.752941
352 1DA 0.428571 0.842857
353 6MD 0.428571 0.805556
354 PAX 0.428571 0.82716
355 SLU 0.426087 0.767442
356 XNP 0.424779 0.848101
357 12D 0.424528 0.761905
358 5F1 0.423077 0.72973
359 ETB 0.422414 0.809524
360 DCA 0.422414 0.8
361 F0P 0.422018 0.725
362 WMP 0.421053 0.864865
363 GUO 0.421053 0.864865
364 FAY 0.416667 0.8375
365 38Y 0.415929 0.804878
366 5J9 0.415842 0.728395
367 COA 0.415254 0.8
368 0T1 0.415254 0.8
369 KH3 0.415094 0.690476
370 U A C C 0.413793 0.857143
371 N01 0.413793 0.90411
372 FMP 0.413793 0.871429
373 RFL 0.413534 0.797619
374 NMN AMP PO4 0.412281 0.868421
375 GP2 0.408602 0.858974
376 GDP 0.408602 0.893333
377 NAP 0.408333 0.944444
378 NOC 0.407895 0.760563
379 2ER 0.405941 0.831169
380 1PR 0.405941 0.820513
381 P5F 0.405797 0.8
382 CAO 0.404959 0.772727
383 TAP 0.404959 0.906667
384 30N 0.404959 0.731183
385 COS 0.404959 0.781609
386 AMX 0.404959 0.809524
387 XMP 0.402299 0.891892
388 G2P 0.402062 0.858974
389 APC G U 0.401709 0.833333
390 U A A U 0.401639 0.906667
391 CMX 0.401639 0.8
392 NA0 0.401639 0.931507
393 SCO 0.401639 0.8
394 9JJ 0.40146 0.8375
395 F2N 0.4 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 12AS; Ligand: AMP; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 12as.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3UH0 TSB 1.81818
2 4HWT 1B2 1.81818
3 4ZTD ALA GLY ALA GLY ALA 1.97628
4 5V59 8X1 2.12121
5 1F6D UDP 2.12121
6 4CS4 ANP 2.18978
7 4CS4 AXZ 2.18978
8 3HXU A5A 2.42424
9 3QO8 SSA 2.42424
10 5CGE 51F 2.52708
11 2CJ9 SSA 2.72727
12 5VAD 91Y 2.72727
13 2CJA ATP 2.72727
14 3ERR AMP 2.72727
15 5IKR ID8 2.72727
16 4G5H UD7 2.75482
17 4YDQ ANP 3.0303
18 4YDQ HFG 3.0303
19 5XIJ ANP 3.0303
20 5XIJ 873 3.0303
21 2ART LPA AMP 3.05344
22 1G51 AMO 3.33333
23 2J3M ATP 3.33333
24 2J3M PRI 3.33333
25 3MF2 AMP 3.33333
26 1B4N GUA 3.33333
27 3A7R LAQ 3.63636
28 1ON3 DXX 3.63636
29 1RZ1 NAD 3.72671
30 1SES AHX 3.93939
31 1B7Y FYA 3.93939
32 1SES AMP 3.93939
33 1WLE SRP 3.93939
34 4HWS 1B3 3.93939
35 5LHT TIH 3.93939
36 5M6N 7H9 4.23729
37 3CV2 COA 4.24242
38 5XIO ANP 4.24242
39 3UW5 MAA CHG PRO 0DQ 4.31034
40 2I4O ATP 4.54545
41 4H2V AMP 4.54545
42 5W3Y ACO 4.54545
43 4L9Z OXL 4.54545
44 1OJ4 ANP 4.59364
45 2UVO NAG 4.67836
46 4YRI 4JH 4.84848
47 3IAL PR8 5.15152
48 3UW4 MAA CHG PRO 0DQ 5.43478
49 2XGT NSS 5.45455
50 3BJU ATP 5.75758
51 3TEG DAH 5.75758
52 2ED4 NAD 6.04027
53 4MTI 2DX 6.08696
54 3G1Z AMP 6.13497
55 5NFB 8VT 6.25
56 5WBF LAC 6.2963
57 3A5Y KAA 6.36364
58 2ZTG A5A 6.36364
59 3CM2 X23 6.92308
60 3E9I XAH 6.9697
61 5OQW A4E 7.08661
62 4R29 SAM 7.14286
63 3QH2 3NM 7.23982
64 3A5Z KAA 7.32984
65 1V3S ATP 7.75862
66 1PBQ DK1 7.87671
67 3REU ATP 8.16327
68 5C83 4YN 8.18182
69 1X54 4AD 9.09091
70 3NEM AMO 10.6061
71 3NEM ATP 10.6061
72 4K55 H6P 12.9032
73 1E1O LYS 13.3333
74 2VSL MAA LYS PRO PHE 15.625
75 4H2X G5A 21.3592
76 4H2W AMP 21.3592
77 4H2W 5GP 21.3592
78 4AVV CD 22.549
Pocket No.: 2; Query (leader) PDB : 12AS; Ligand: AMP; Similar sites found with APoc: 60
This union binding pocket(no: 2) in the query (biounit: 12as.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y42 TYR 1.51515
2 2G50 PYR 1.51515
3 3HQP OXL 1.81818
4 5G48 1FL 1.81818
5 4X1Z FUC GAL NDG 1.81818
6 3QSB 743 2.12121
7 1VKF CIT 2.12766
8 3NZ1 3NY 2.29885
9 2O1C PPV 2.66667
10 4WOE ADP 2.72727
11 4KCT PYR 2.72727
12 2JFQ DGL 2.7972
13 5KXE 6Y2 2.88066
14 6EWZ APC 2.95359
15 4L9I 8PR 3.0303
16 5YJS SAL 3.0303
17 2VL1 GLY GLY 3.33333
18 2QHS OCA 3.37553
19 1SBR VIB 3.5
20 5L2R MLA 3.63636
21 6GNO XDI 3.7037
22 3SAO DBH 3.75
23 2QHV OC9 3.80952
24 3UPY FOM 3.82022
25 3KYF 5GP 5GP 3.8961
26 1FDJ 13P 3.93939
27 5EJL C2E 4.03226
28 1H5R THM 4.09556
29 1CZA G6P 4.24242
30 5YK1 ANP 4.24242
31 4R38 RBF 4.28571
32 2HK9 SKM 4.36364
33 6A6A DAL 4.44444
34 4RYV ZEA 4.51613
35 1F5F DHT 4.87805
36 4ZDM GLY 5.36398
37 2HJ9 AI2 5.42986
38 3GD9 GLC BGC BGC BGC 5.45455
39 4L50 D8X 6.01504
40 4MOB ADP 6.06061
41 5FUI APY 6.06061
42 4WCX ALA 6.36364
43 3CXO 1N5 6.36364
44 6C0T EE4 6.66667
45 5KJW 53C 6.9697
46 4RF7 ARG 6.9697
47 6ACS CIT 6.97674
48 3GD8 GOL 7.17489
49 1PD2 GSH 8.54271
50 4ZES MMA 9.52381
51 5Y4R C2E 9.65517
52 2VT3 ATP 9.76744
53 2RDE C2E 10
54 1SDW IYT 11.7834
55 1KTG AMP 12.3188
56 4YEE 4CQ 13.3333
57 6E1Q CFA 14.2424
58 4V15 PLP 14.2424
59 3HCH RSM 15.0685
60 4RHS SIA SIA GAL 25.4098
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