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
Ligand no: 1; Ligand: PR8; Similar ligands found: 313
No: Ligand ECFP6 Tc MDL keys Tc
1 PR8 1 1
2 CA0 0.712644 0.875
3 KG4 0.704545 0.875
4 5AL 0.684783 0.886076
5 8LE 0.684783 0.853659
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 B4P 0.651685 0.85
12 AP5 0.651685 0.85
13 ADP 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 A 0.639535 0.848101
19 AMP 0.639535 0.848101
20 8LQ 0.639175 0.8875
21 ADX 0.637363 0.772727
22 M33 0.637363 0.839506
23 8QN 0.632653 0.886076
24 OOB 0.632653 0.886076
25 HEJ 0.630435 0.85
26 ACP 0.630435 0.851852
27 50T 0.630435 0.817073
28 ATP 0.630435 0.85
29 PAJ 0.626263 0.845238
30 WAQ 0.623762 0.961538
31 P5A 0.623762 0.853933
32 B5V 0.623762 0.864198
33 APR 0.623656 0.873418
34 PRX 0.623656 0.851852
35 AR6 0.623656 0.873418
36 5FA 0.623656 0.85
37 AQP 0.623656 0.85
38 DLL 0.62 0.886076
39 00A 0.62 0.843373
40 ABM 0.617977 0.82716
41 45A 0.617977 0.82716
42 AGS 0.617021 0.809524
43 AD9 0.617021 0.829268
44 SAP 0.617021 0.809524
45 A1R 0.61 0.936709
46 A3R 0.61 0.936709
47 ATF 0.608247 0.819277
48 LAD 0.607843 0.987179
49 9SN 0.605769 0.833333
50 AP2 0.604396 0.864198
51 A12 0.604396 0.864198
52 ACQ 0.604167 0.851852
53 ANP 0.604167 0.829268
54 TXA 0.601942 0.864198
55 NB8 0.601942 0.878049
56 1ZZ 0.601942 0.891566
57 PTJ 0.601942 0.833333
58 ME8 0.601942 0.869048
59 YAP 0.6 0.9
60 B5Y 0.6 0.853659
61 FA5 0.6 0.911392
62 B5M 0.6 0.853659
63 OAD 0.598039 0.875
64 SRA 0.595506 0.807229
65 SON 0.591398 0.911392
66 AHX 0.588235 0.878049
67 GAP 0.587629 0.898734
68 3OD 0.586538 0.875
69 6YZ 0.585859 0.851852
70 AU1 0.585106 0.829268
71 9X8 0.582524 0.831325
72 LAQ 0.581818 0.891566
73 HQG 0.58 0.8625
74 4UU 0.577982 0.853659
75 ADP MG 0.574468 0.848101
76 8X1 0.574257 0.802198
77 A22 0.574257 0.839506
78 4UV 0.574074 0.853659
79 APC 0.572917 0.864198
80 NAX 0.571429 0.857143
81 T99 0.571429 0.819277
82 TAT 0.571429 0.819277
83 OZV 0.568627 0.85
84 25A 0.568627 0.85
85 5SV 0.568627 0.855422
86 RBY 0.56701 0.8875
87 ADV 0.56701 0.8875
88 XAH 0.564815 0.938272
89 ADQ 0.563107 0.875
90 DAL AMP 0.558824 0.8625
91 DQV 0.558559 0.8625
92 4UW 0.557522 0.823529
93 9ZA 0.553398 0.843373
94 9ZD 0.553398 0.843373
95 TXE 0.552632 0.865854
96 TYM 0.552632 0.911392
97 ATP MG 0.55102 0.848101
98 APC MG 0.55102 0.85
99 ADP PO3 0.55102 0.848101
100 YLY 0.54918 0.951219
101 YLP 0.548673 0.962963
102 NAI 0.54386 0.821429
103 TXD 0.54386 0.865854
104 6V0 0.54386 0.833333
105 BIS 0.542056 0.843373
106 FYA 0.542056 0.886076
107 G3A 0.540541 0.811765
108 OMR 0.53913 0.880952
109 25L 0.537037 0.839506
110 G5P 0.535714 0.811765
111 YLC 0.534483 0.9625
112 YLB 0.534483 0.962963
113 T5A 0.533898 0.848837
114 LMS 0.532609 0.752809
115 GTA 0.530973 0.784091
116 NXX 0.530435 0.864198
117 DND 0.530435 0.864198
118 ADP ALF 0.529412 0.788235
119 ALF ADP 0.529412 0.788235
120 BT5 0.528926 0.904762
121 MAP 0.528846 0.809524
122 IOT 0.525424 0.951219
123 VO4 ADP 0.524272 0.839506
124 ADP VO4 0.524272 0.839506
125 MYR AMP 0.522936 0.869048
126 48N 0.521739 0.855422
127 YLA 0.521008 0.962963
128 UP5 0.517241 0.831325
129 A4P 0.516949 0.808989
130 AYB 0.516667 0.951219
131 5AS 0.515464 0.769231
132 7MD 0.508772 0.9625
133 AFH 0.508772 0.845238
134 GA7 0.508772 0.841463
135 LPA AMP 0.508621 0.869048
136 AP0 0.508475 0.790698
137 4TC 0.508475 0.833333
138 ADJ 0.508333 0.880952
139 AOC 0.505263 0.740741
140 A A 0.504587 0.82716
141 TYR AMP 0.504425 0.876543
142 TAD 0.504348 0.845238
143 CNA 0.504132 0.864198
144 M24 0.5 0.813953
145 G5A 0.5 0.808989
146 A3D 0.5 0.851852
147 5CD 0.5 0.725
148 XYA 0.5 0.759494
149 JB6 0.5 0.865854
150 RAB 0.5 0.759494
151 ADN 0.5 0.759494
152 NAD 0.495935 0.8625
153 139 0.495868 0.879518
154 UPA 0.495798 0.843373
155 ARG AMP 0.495652 0.903614
156 ADP BMA 0.495413 0.851852
157 DSZ 0.490741 0.788889
158 54H 0.490566 0.73913
159 VMS 0.490566 0.73913
160 5N5 0.488636 0.759494
161 N0B 0.488372 0.962963
162 80F 0.488 0.827586
163 F2R 0.487805 0.915663
164 TSB 0.485981 0.747253
165 A5A 0.485714 0.755556
166 BTX 0.483871 0.892857
167 COD 0.483871 0.905882
168 7MC 0.483333 0.939024
169 A4D 0.483146 0.7375
170 SSA 0.481132 0.788889
171 2A5 0.480392 0.875
172 DZD 0.48 0.890244
173 AMP DBH 0.478261 0.807229
174 M2T 0.478261 0.666667
175 DTA 0.478261 0.731707
176 NSS 0.477064 0.769231
177 52H 0.476636 0.731183
178 ATR 0.475728 0.825
179 PAP 0.475728 0.8375
180 AF3 ADP 3PG 0.475 0.823529
181 A3P 0.474747 0.848101
182 AHZ 0.474576 0.804598
183 ATP A 0.473684 0.8375
184 ATP A A A 0.473684 0.8375
185 MTA 0.473118 0.698795
186 NVA LMS 0.472727 0.763441
187 53H 0.472222 0.731183
188 5CA 0.472222 0.788889
189 H1Q 0.470588 0.814815
190 NDC 0.470588 0.901235
191 EAD 0.469697 0.813953
192 7D5 0.468085 0.814815
193 EP4 0.467391 0.702381
194 ZID 0.465649 0.851852
195 7D3 0.464646 0.817073
196 GSU 0.464286 0.808989
197 6RE 0.463918 0.771084
198 LSS 0.463636 0.752688
199 3DH 0.463158 0.698795
200 A2R 0.462963 0.8625
201 PPS 0.462264 0.752809
202 NAE 0.461538 0.831325
203 ITT 0.460784 0.802469
204 7D4 0.460784 0.817073
205 AMP NAD 0.460317 0.8625
206 4TA 0.460317 0.837209
207 9K8 0.460177 0.690722
208 A2P 0.46 0.835443
209 3AM 0.458333 0.835443
210 NAQ 0.458015 0.811765
211 AR6 AR6 0.457627 0.85
212 6C6 0.457143 0.911392
213 5X8 0.456311 0.775
214 P1H 0.455882 0.816092
215 LEU LMS 0.455357 0.744681
216 J7C 0.454545 0.780488
217 3AT 0.45283 0.85
218 KAA 0.451327 0.842697
219 NAJ PZO 0.449612 0.790698
220 6AD 0.448598 0.781609
221 NPW 0.448 0.847059
222 2AM 0.447917 0.825
223 ARU 0.446429 0.761364
224 KOY 0.446281 0.790123
225 YSA 0.444444 0.769231
226 B1U 0.444444 0.693878
227 A3G 0.444444 0.810127
228 HFD 0.443396 0.809524
229 JSQ 0.443396 0.809524
230 NA7 0.442478 0.8875
231 SFG 0.442308 0.807692
232 IMO 0.44 0.8125
233 A3N 0.44 0.731707
234 V3L 0.439252 0.873418
235 ZAS 0.438776 0.73494
236 J4G 0.438596 0.924051
237 G A A A 0.4375 0.811765
238 0WD 0.4375 0.811765
239 7C5 0.436975 0.761905
240 NO7 0.436364 0.841463
241 NAJ PYZ 0.43609 0.755556
242 8PZ 0.435897 0.769231
243 6MZ 0.435644 0.814815
244 S4M 0.435644 0.758621
245 GJV 0.435644 0.783133
246 NDE 0.434783 0.841463
247 OVE 0.434343 0.795181
248 A5D 0.433962 0.731707
249 SA8 0.433962 0.783133
250 NZQ 0.433071 0.823529
251 MAO 0.431373 0.790698
252 2SA 0.431193 0.8875
253 DSH 0.43 0.825
254 SAH 0.429907 0.8
255 SAI 0.429907 0.790123
256 A6D 0.429825 0.677778
257 4YB 0.429752 0.791209
258 ODP 0.429688 0.802326
259 NJP 0.429688 0.831325
260 Z5A 0.42963 0.788889
261 FB0 0.428571 0.875
262 AVV 0.428571 0.855422
263 DAT 0.428571 0.8625
264 U A 0.427481 0.821429
265 WSA 0.427419 0.777778
266 SMM 0.427273 0.738636
267 A G 0.426357 0.8
268 SAM 0.425926 0.744186
269 DTP 0.425926 0.8625
270 NDP 0.425197 0.811765
271 FAS 0.423611 0.837209
272 FAD 0.423611 0.837209
273 U A G G 0.423077 0.8
274 FDA 0.422535 0.8
275 EEM 0.422018 0.744186
276 TXP 0.421875 0.855422
277 6FA 0.41958 0.827586
278 FAY 0.418919 0.847059
279 AV2 0.418182 0.783133
280 NEC 0.415842 0.716049
281 XNP 0.415385 0.813953
282 S7M 0.414414 0.744186
283 FNK 0.412162 0.793478
284 5AD 0.411111 0.670886
285 A7D 0.409524 0.7875
286 A3S 0.409524 0.797468
287 P5F 0.409091 0.811111
288 AAT 0.409091 0.804878
289 N6P 0.408696 0.8
290 Y3J 0.408602 0.654321
291 LQJ 0.408333 0.85
292 AMZ 0.408163 0.802469
293 C2R 0.408163 0.814815
294 NVA 2AD 0.407407 0.771084
295 GGZ 0.40708 0.730337
296 RFL 0.406667 0.808989
297 MHZ 0.40566 0.790698
298 9JJ 0.405229 0.784091
299 A A A 0.405172 0.886076
300 V1N 0.404959 0.873418
301 649 0.404762 0.813187
302 SFD 0.40411 0.727273
303 71V 0.403846 0.77907
304 GEK 0.403509 0.792683
305 ETB 0.402985 0.840909
306 N5O 0.401961 0.797468
307 D5M 0.401961 0.860759
308 DA 0.401961 0.860759
309 A3T 0.401869 0.7625
310 8Q2 0.401575 0.744681
311 0UM 0.4 0.839506
312 6IA 0.4 0.845238
313 DDS 0.4 0.8375
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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