Receptor
PDB id Resolution Class Description Source Keywords
3IAL 2.2 Å EC: 6.1.1.15 GIARDIA LAMBLIA PROLYL-TRNA SYNTHETASE IN COMPLEX WITH PROLY ADENYLATE GIARDIA LAMBLIA ATCC 50803 AMINOACYL-TRNA SYNTHETASE TRNA LIGASE AARS PRORS CYSRS RS TRANSLATION ATP-BINDING NUCLEOTIDE-BINDING STRUCTURAGENOMICS MEDICAL STRUCTURAL GENOMICS OF PATHOGENIC PROTAZOLIGASE MEDICAL STRUCTURAL GENOMICS OF PATHOGENIC PROTOZOA
Ref.: STRUCTURE OF THE PROLYL-TRNA SYNTHETASE FROM THE EU PATHOGEN GIARDIA LAMBLIA. ACTA CRYSTALLOGR.,SECT.D V. 68 1194 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:602;
A:603;
A:604;
A:605;
B:602;
B:603;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PR8 A:601;
B:601;
 Valid;
Valid;
 none;
none;
 submit data
444.336 C15 H21 N6 O8 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IAL 2.2 Å EC: 6.1.1.15 GIARDIA LAMBLIA PROLYL-TRNA SYNTHETASE IN COMPLEX WITH PROLY ADENYLATE GIARDIA LAMBLIA ATCC 50803 AMINOACYL-TRNA SYNTHETASE TRNA LIGASE AARS PRORS CYSRS RS TRANSLATION ATP-BINDING NUCLEOTIDE-BINDING STRUCTURAGENOMICS MEDICAL STRUCTURAL GENOMICS OF PATHOGENIC PROTAZOLIGASE MEDICAL STRUCTURAL GENOMICS OF PATHOGENIC PROTOZOA
Ref.: STRUCTURE OF THE PROLYL-TRNA SYNTHETASE FROM THE EU PATHOGEN GIARDIA LAMBLIA. ACTA CRYSTALLOGR.,SECT.D V. 68 1194 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3IAL - PR8 C15 H21 N6 O8 P c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3IAL - PR8 C15 H21 N6 O8 P c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3IAL - PR8 C15 H21 N6 O8 P c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PR8; Similar ligands found: 328
No: Ligand ECFP6 Tc MDL keys Tc
1 PR8 1 1
2 CA0 0.712644 0.875
3 KG4 0.704545 0.875
4 8LE 0.684783 0.853659
5 5AL 0.684783 0.886076
6 A2D 0.674419 0.85
7 AT4 0.662921 0.819277
8 BA3 0.659091 0.85
9 SRP 0.652632 0.935897
10 8LH 0.652632 0.8875
11 ADP 0.651685 0.85
12 AP5 0.651685 0.85
13 B4P 0.651685 0.85
14 3UK 0.646465 0.875
15 AN2 0.644444 0.839506
16 4AD 0.642857 0.9
17 AMO 0.642857 0.911392
18 AMP 0.639535 0.848101
19 A 0.639535 0.848101
20 8LQ 0.639175 0.8875
21 QA7 0.639175 0.853659
22 M33 0.637363 0.839506
23 ADX 0.637363 0.772727
24 OOB 0.632653 0.886076
25 8QN 0.632653 0.886076
26 ATP 0.630435 0.85
27 50T 0.630435 0.817073
28 ACP 0.630435 0.851852
29 HEJ 0.630435 0.85
30 PAJ 0.626263 0.845238
31 P5A 0.623762 0.853933
32 WAQ 0.623762 0.961538
33 B5V 0.623762 0.864198
34 APR 0.623656 0.873418
35 5FA 0.623656 0.85
36 PRX 0.623656 0.851852
37 AR6 0.623656 0.873418
38 AQP 0.623656 0.85
39 DLL 0.62 0.886076
40 00A 0.62 0.843373
41 ABM 0.617977 0.82716
42 45A 0.617977 0.82716
43 AGS 0.617021 0.809524
44 AD9 0.617021 0.829268
45 AMP MG 0.613636 0.835443
46 A1R 0.61 0.936709
47 A3R 0.61 0.936709
48 ATF 0.608247 0.819277
49 LAD 0.607843 0.987179
50 9SN 0.605769 0.833333
51 A12 0.604396 0.864198
52 AP2 0.604396 0.864198
53 ACQ 0.604167 0.851852
54 ANP 0.604167 0.829268
55 NB8 0.601942 0.878049
56 TXA 0.601942 0.864198
57 ME8 0.601942 0.869048
58 1ZZ 0.601942 0.891566
59 PTJ 0.601942 0.833333
60 B5M 0.6 0.853659
61 FA5 0.6 0.911392
62 B5Y 0.6 0.853659
63 OAD 0.598039 0.875
64 V2G 0.597938 0.925
65 SRA 0.595506 0.807229
66 SON 0.591398 0.911392
67 AHX 0.588235 0.878049
68 GAP 0.587629 0.898734
69 3OD 0.586538 0.875
70 6YZ 0.585859 0.851852
71 AU1 0.585106 0.829268
72 9X8 0.582524 0.831325
73 LAQ 0.581818 0.891566
74 HQG 0.58 0.8625
75 4UU 0.577982 0.853659
76 ADP BEF 0.574468 0.848101
77 ADP MG 0.574468 0.848101
78 A22 0.574257 0.839506
79 8X1 0.574257 0.802198
80 4UV 0.574074 0.853659
81 APC 0.572917 0.864198
82 JNT 0.572816 0.898734
83 TAT 0.571429 0.819277
84 T99 0.571429 0.819277
85 NAX 0.571429 0.857143
86 25A 0.568627 0.85
87 5SV 0.568627 0.855422
88 OZV 0.568627 0.85
89 RBY 0.56701 0.8875
90 ADV 0.56701 0.8875
91 XAH 0.564815 0.938272
92 ADQ 0.563107 0.875
93 DAL AMP 0.558824 0.8625
94 DQV 0.558559 0.8625
95 4UW 0.557522 0.823529
96 9ZA 0.553398 0.843373
97 9ZD 0.553398 0.843373
98 TYM 0.552632 0.911392
99 TXE 0.552632 0.865854
100 APC MG 0.55102 0.85
101 ATP MG 0.55102 0.848101
102 ADP PO3 0.55102 0.848101
103 YLY 0.54918 0.951219
104 YLP 0.548673 0.962963
105 BEF ADP 0.545455 0.82716
106 6V0 0.54386 0.833333
107 TXD 0.54386 0.865854
108 NAI 0.54386 0.821429
109 FYA 0.542056 0.886076
110 BIS 0.542056 0.843373
111 G3A 0.540541 0.811765
112 OMR 0.53913 0.880952
113 25L 0.537037 0.839506
114 G5P 0.535714 0.811765
115 YLB 0.534483 0.962963
116 YLC 0.534483 0.9625
117 T5A 0.533898 0.848837
118 LMS 0.532609 0.752809
119 D4F 0.532258 0.825581
120 GTA 0.530973 0.784091
121 DND 0.530435 0.864198
122 ALF ADP 0.529412 0.788235
123 VO4 ADP 0.529412 0.829268
124 ANP MG 0.529412 0.839506
125 BT5 0.528926 0.904762
126 MAP 0.528846 0.809524
127 KMQ 0.527273 0.841463
128 IOT 0.525424 0.951219
129 MYR AMP 0.522936 0.869048
130 48N 0.521739 0.855422
131 YLA 0.521008 0.962963
132 UP5 0.517241 0.831325
133 A4P 0.516949 0.808989
134 AYB 0.516667 0.951219
135 5AS 0.515464 0.769231
136 AFH 0.508772 0.845238
137 GA7 0.508772 0.841463
138 7MD 0.508772 0.9625
139 LPA AMP 0.508621 0.869048
140 4TC 0.508475 0.833333
141 AP0 0.508475 0.790698
142 L3W 0.508475 0.841463
143 ADJ 0.508333 0.880952
144 AOC 0.505263 0.740741
145 TAD 0.504348 0.845238
146 CNA 0.504132 0.864198
147 ADN 0.5 0.759494
148 RAB 0.5 0.759494
149 JB6 0.5 0.865854
150 5CD 0.5 0.725
151 A3D 0.5 0.851852
152 G5A 0.5 0.808989
153 XYA 0.5 0.759494
154 M24 0.5 0.813953
155 NAD 0.495935 0.8625
156 139 0.495868 0.879518
157 UPA 0.495798 0.843373
158 ARG AMP 0.495652 0.903614
159 ADP BMA 0.495413 0.851852
160 DSZ 0.490741 0.788889
161 54H 0.490566 0.73913
162 VMS 0.490566 0.73913
163 5N5 0.488636 0.759494
164 N0B 0.488372 0.962963
165 80F 0.488 0.827586
166 F2R 0.487805 0.915663
167 TSB 0.485981 0.747253
168 A5A 0.485714 0.755556
169 BTX 0.483871 0.892857
170 COD 0.483871 0.905882
171 7MC 0.483333 0.939024
172 A4D 0.483146 0.7375
173 SSA 0.481132 0.788889
174 2A5 0.480392 0.875
175 DZD 0.48 0.890244
176 AMP DBH 0.478261 0.807229
177 M2T 0.478261 0.666667
178 DTA 0.478261 0.731707
179 NSS 0.477064 0.769231
180 52H 0.476636 0.731183
181 ATR 0.475728 0.825
182 PAP 0.475728 0.8375
183 AF3 ADP 3PG 0.475 0.823529
184 ALF ADP 3PG 0.475 0.823529
185 A3P 0.474747 0.848101
186 AHZ 0.474576 0.804598
187 ATP A 0.473684 0.8375
188 ATP A A A 0.473684 0.8375
189 MTA 0.473118 0.698795
190 NVA LMS 0.472727 0.763441
191 53H 0.472222 0.731183
192 5CA 0.472222 0.788889
193 NAD IBO 0.471074 0.85
194 NAD TDB 0.471074 0.85
195 NDC 0.470588 0.901235
196 H1Q 0.470588 0.814815
197 EAD 0.469697 0.813953
198 7D5 0.468085 0.814815
199 EP4 0.467391 0.702381
200 ZID 0.465649 0.851852
201 7D3 0.464646 0.817073
202 GSU 0.464286 0.808989
203 6RE 0.463918 0.771084
204 LSS 0.463636 0.752688
205 3DH 0.463158 0.698795
206 A2R 0.462963 0.8625
207 PPS 0.462264 0.752809
208 NAE 0.461538 0.831325
209 7D4 0.460784 0.817073
210 ITT 0.460784 0.802469
211 AMP NAD 0.460317 0.8625
212 4TA 0.460317 0.837209
213 9K8 0.460177 0.690722
214 A2P 0.46 0.835443
215 3AM 0.458333 0.835443
216 NAQ 0.458015 0.811765
217 AR6 AR6 0.457627 0.85
218 6C6 0.457143 0.911392
219 CUU 0.456311 0.85
220 5X8 0.456311 0.775
221 P1H 0.455882 0.816092
222 LEU LMS 0.455357 0.741935
223 J7C 0.454545 0.780488
224 3AT 0.45283 0.85
225 KAA 0.451327 0.842697
226 NWW 0.450549 0.683544
227 NAJ PZO 0.449612 0.790698
228 6AD 0.448598 0.781609
229 NPW 0.448 0.847059
230 2AM 0.447917 0.825
231 ARU 0.446429 0.761364
232 KOY 0.446281 0.790123
233 B1U 0.444444 0.693878
234 A3G 0.444444 0.810127
235 YSA 0.444444 0.769231
236 HFD 0.443396 0.809524
237 JSQ 0.443396 0.809524
238 NA7 0.442478 0.8875
239 SFG 0.442308 0.807692
240 IMO 0.44 0.8125
241 A3N 0.44 0.731707
242 V3L 0.439252 0.873418
243 ZAS 0.438776 0.73494
244 J4G 0.438596 0.924051
245 0WD 0.4375 0.811765
246 7C5 0.436975 0.761905
247 NO7 0.436364 0.841463
248 NAJ PYZ 0.43609 0.755556
249 8PZ 0.435897 0.769231
250 6MZ 0.435644 0.814815
251 GJV 0.435644 0.783133
252 S4M 0.435644 0.758621
253 NDE 0.434783 0.841463
254 OVE 0.434343 0.795181
255 A5D 0.433962 0.731707
256 SA8 0.433962 0.783133
257 NZQ 0.433071 0.823529
258 38V 0.432836 0.825581
259 MAO 0.431373 0.790698
260 2SA 0.431193 0.8875
261 DSH 0.43 0.825
262 O02 0.429907 0.833333
263 SAH 0.429907 0.8
264 SAI 0.429907 0.790123
265 A6D 0.429825 0.677778
266 4YB 0.429752 0.791209
267 ODP 0.429688 0.802326
268 NJP 0.429688 0.831325
269 Z5A 0.42963 0.788889
270 AVV 0.428571 0.855422
271 DAT 0.428571 0.8625
272 QXP 0.428571 0.736264
273 FB0 0.428571 0.875
274 WSA 0.427419 0.777778
275 V47 0.427273 0.772152
276 SMM 0.427273 0.738636
277 DTP 0.425926 0.8625
278 NX8 0.425926 0.814815
279 SAM 0.425926 0.744186
280 NDP 0.425197 0.811765
281 FAS 0.423611 0.837209
282 FAD 0.423611 0.837209
283 FDA 0.422535 0.8
284 K2R 0.422414 0.8625
285 EEM 0.422018 0.744186
286 TXP 0.421875 0.855422
287 6FA 0.41958 0.827586
288 FAY 0.418919 0.847059
289 NWQ 0.418367 0.666667
290 AV2 0.418182 0.783133
291 QXG 0.417391 0.728261
292 NEC 0.415842 0.716049
293 XNP 0.415385 0.813953
294 S7M 0.414414 0.744186
295 R2V 0.413793 0.736264
296 FNK 0.412162 0.793478
297 K3K 0.411765 0.72619
298 NWZ 0.411215 0.802469
299 5AD 0.411111 0.670886
300 A3S 0.409524 0.797468
301 A7D 0.409524 0.7875
302 AAT 0.409091 0.804878
303 P5F 0.409091 0.811111
304 N6P 0.408696 0.8
305 Y3J 0.408602 0.654321
306 LQJ 0.408333 0.85
307 AMZ 0.408163 0.802469
308 C2R 0.408163 0.814815
309 NVA 2AD 0.407407 0.771084
310 GGZ 0.40708 0.730337
311 RFL 0.406667 0.808989
312 MHZ 0.40566 0.790698
313 9JJ 0.405229 0.784091
314 V1N 0.404959 0.873418
315 K3E 0.404959 0.738095
316 649 0.404762 0.813187
317 SFD 0.40411 0.727273
318 71V 0.403846 0.77907
319 GEK 0.403509 0.792683
320 ETB 0.402985 0.840909
321 N5O 0.401961 0.797468
322 D5M 0.401961 0.860759
323 DA 0.401961 0.860759
324 A3T 0.401869 0.7625
325 8Q2 0.401575 0.744681
326 6IA 0.4 0.845238
327 DDS 0.4 0.8375
328 0UM 0.4 0.839506
Similar Ligands (3D)
Ligand no: 1; Ligand: PR8; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GNP 0.8796
2 FZT 0.8794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IAL; Ligand: PR8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ial.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3IAL; Ligand: PR8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ial.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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