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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: 293
No: Ligand ECFP6 Tc MDL keys Tc
1 PR8 1 1
2 CA0 0.712644 0.875
3 5AL 0.684783 0.886076
4 A2D 0.674419 0.85
5 AT4 0.662921 0.819277
6 BA3 0.659091 0.85
7 SRP 0.652632 0.935897
8 AP5 0.651685 0.85
9 B4P 0.651685 0.85
10 ADP 0.651685 0.85
11 3UK 0.646465 0.875
12 AN2 0.644444 0.839506
13 4AD 0.642857 0.9
14 AMO 0.642857 0.911392
15 A 0.639535 0.848101
16 AMP 0.639535 0.848101
17 M33 0.637363 0.839506
18 ADX 0.637363 0.772727
19 8QN 0.632653 0.886076
20 OOB 0.632653 0.886076
21 ATP 0.630435 0.85
22 ACP 0.630435 0.851852
23 50T 0.630435 0.817073
24 HEJ 0.630435 0.85
25 PAJ 0.626263 0.845238
26 P5A 0.623762 0.853933
27 B5V 0.623762 0.864198
28 WAQ 0.623762 0.961538
29 APR 0.623656 0.873418
30 5FA 0.623656 0.85
31 AR6 0.623656 0.873418
32 PRX 0.623656 0.851852
33 AQP 0.623656 0.85
34 DLL 0.62 0.886076
35 00A 0.62 0.843373
36 ABM 0.617977 0.82716
37 SAP 0.617021 0.809524
38 AD9 0.617021 0.829268
39 AGS 0.617021 0.809524
40 A1R 0.61 0.936709
41 A3R 0.61 0.936709
42 ATF 0.608247 0.819277
43 LAD 0.607843 0.987179
44 9SN 0.605769 0.833333
45 AP2 0.604396 0.864198
46 A12 0.604396 0.864198
47 ANP 0.604167 0.829268
48 ACQ 0.604167 0.851852
49 NB8 0.601942 0.878049
50 ME8 0.601942 0.869048
51 1ZZ 0.601942 0.891566
52 TXA 0.601942 0.864198
53 PTJ 0.601942 0.833333
54 YAP 0.6 0.9
55 B5Y 0.6 0.853659
56 FA5 0.6 0.911392
57 B5M 0.6 0.853659
58 OAD 0.598039 0.875
59 SRA 0.595506 0.807229
60 SON 0.591398 0.911392
61 AHX 0.588235 0.878049
62 GAP 0.587629 0.898734
63 3OD 0.586538 0.875
64 6YZ 0.585859 0.851852
65 AU1 0.585106 0.829268
66 9X8 0.582524 0.831325
67 LAQ 0.581818 0.891566
68 4UU 0.577982 0.853659
69 8X1 0.574257 0.802198
70 A22 0.574257 0.839506
71 4UV 0.574074 0.853659
72 APC 0.572917 0.864198
73 T99 0.571429 0.819277
74 TAT 0.571429 0.819277
75 NAX 0.571429 0.857143
76 25A 0.568627 0.85
77 5SV 0.568627 0.855422
78 ADV 0.56701 0.8875
79 RBY 0.56701 0.8875
80 XAH 0.564815 0.938272
81 ADQ 0.563107 0.875
82 DAL AMP 0.558824 0.8625
83 DQV 0.558559 0.8625
84 4UW 0.557522 0.823529
85 9ZA 0.553398 0.843373
86 9ZD 0.553398 0.843373
87 TYM 0.552632 0.911392
88 TXE 0.552632 0.865854
89 ADP PO3 0.55102 0.848101
90 YLY 0.54918 0.951219
91 YLP 0.548673 0.962963
92 TXD 0.54386 0.865854
93 NAI 0.54386 0.821429
94 6V0 0.54386 0.833333
95 FYA 0.542056 0.886076
96 BIS 0.542056 0.843373
97 G3A 0.540541 0.811765
98 OMR 0.53913 0.880952
99 25L 0.537037 0.839506
100 G5P 0.535714 0.811765
101 YLC 0.534483 0.9625
102 YLB 0.534483 0.962963
103 T5A 0.533898 0.848837
104 LMS 0.532609 0.752809
105 GTA 0.530973 0.784091
106 NXX 0.530435 0.864198
107 DND 0.530435 0.864198
108 ADP ALF 0.529412 0.788235
109 ALF ADP 0.529412 0.788235
110 BT5 0.528926 0.904762
111 MAP 0.528846 0.809524
112 IOT 0.525424 0.951219
113 VO4 ADP 0.524272 0.839506
114 ADP VO4 0.524272 0.839506
115 MYR AMP 0.522936 0.869048
116 48N 0.521739 0.855422
117 YLA 0.521008 0.962963
118 UP5 0.517241 0.831325
119 A4P 0.516949 0.808989
120 AYB 0.516667 0.951219
121 5AS 0.515464 0.769231
122 GA7 0.508772 0.841463
123 7MD 0.508772 0.9625
124 AFH 0.508772 0.845238
125 LPA AMP 0.508621 0.869048
126 AP0 0.508475 0.790698
127 4TC 0.508475 0.833333
128 ADJ 0.508333 0.880952
129 AOC 0.505263 0.740741
130 A A 0.504587 0.82716
131 TYR AMP 0.504425 0.876543
132 TAD 0.504348 0.845238
133 CNA 0.504132 0.864198
134 5CD 0.5 0.725
135 XYA 0.5 0.759494
136 ADN 0.5 0.759494
137 RAB 0.5 0.759494
138 JB6 0.5 0.865854
139 G5A 0.5 0.808989
140 M24 0.5 0.813953
141 A3D 0.5 0.851852
142 NAD 0.495935 0.8625
143 139 0.495868 0.879518
144 UPA 0.495798 0.843373
145 ARG AMP 0.495652 0.903614
146 ADP BMA 0.495413 0.851852
147 DSZ 0.490741 0.788889
148 54H 0.490566 0.73913
149 VMS 0.490566 0.73913
150 5N5 0.488636 0.759494
151 N0B 0.488372 0.962963
152 80F 0.488 0.827586
153 F2R 0.487805 0.915663
154 TSB 0.485981 0.747253
155 A5A 0.485714 0.755556
156 COD 0.483871 0.905882
157 BTX 0.483871 0.892857
158 7MC 0.483333 0.939024
159 A4D 0.483146 0.7375
160 SSA 0.481132 0.788889
161 2A5 0.480392 0.875
162 DZD 0.48 0.890244
163 DTA 0.478261 0.731707
164 AMP DBH 0.478261 0.807229
165 M2T 0.478261 0.666667
166 NSS 0.477064 0.769231
167 52H 0.476636 0.731183
168 ATR 0.475728 0.825
169 PAP 0.475728 0.8375
170 AF3 ADP 3PG 0.475 0.823529
171 A3P 0.474747 0.848101
172 AHZ 0.474576 0.804598
173 ATP A A A 0.473684 0.8375
174 MTA 0.473118 0.698795
175 NVA LMS 0.472727 0.763441
176 53H 0.472222 0.731183
177 5CA 0.472222 0.788889
178 NDC 0.470588 0.901235
179 EAD 0.469697 0.813953
180 7D5 0.468085 0.814815
181 EP4 0.467391 0.702381
182 ZID 0.465649 0.851852
183 7D3 0.464646 0.817073
184 GSU 0.464286 0.808989
185 6RE 0.463918 0.771084
186 LSS 0.463636 0.752688
187 3DH 0.463158 0.698795
188 A2R 0.462963 0.8625
189 PPS 0.462264 0.752809
190 NAE 0.461538 0.831325
191 ITT 0.460784 0.802469
192 7D4 0.460784 0.817073
193 AMP NAD 0.460317 0.8625
194 4TA 0.460317 0.837209
195 9K8 0.460177 0.690722
196 A2P 0.46 0.835443
197 3AM 0.458333 0.835443
198 NAQ 0.458015 0.811765
199 AR6 AR6 0.457627 0.85
200 6C6 0.457143 0.911392
201 5X8 0.456311 0.775
202 P1H 0.455882 0.816092
203 LEU LMS 0.455357 0.744681
204 J7C 0.454545 0.780488
205 3AT 0.45283 0.85
206 KAA 0.451327 0.842697
207 NAJ PZO 0.449612 0.790698
208 6AD 0.448598 0.781609
209 NPW 0.448 0.847059
210 2AM 0.447917 0.825
211 ARU 0.446429 0.761364
212 A3G 0.444444 0.810127
213 YSA 0.444444 0.769231
214 HFD 0.443396 0.809524
215 NA7 0.442478 0.8875
216 SFG 0.442308 0.807692
217 A3N 0.44 0.731707
218 IMO 0.44 0.8125
219 V3L 0.439252 0.873418
220 ZAS 0.438776 0.73494
221 G A A A 0.4375 0.811765
222 0WD 0.4375 0.811765
223 7C5 0.436975 0.761905
224 NAJ PYZ 0.43609 0.755556
225 8PZ 0.435897 0.769231
226 GJV 0.435644 0.783133
227 S4M 0.435644 0.758621
228 NDE 0.434783 0.841463
229 OVE 0.434343 0.795181
230 SA8 0.433962 0.783133
231 A5D 0.433962 0.731707
232 NZQ 0.433071 0.823529
233 MAO 0.431373 0.790698
234 2SA 0.431193 0.8875
235 DSH 0.43 0.825
236 SAI 0.429907 0.790123
237 SAH 0.429907 0.8
238 A6D 0.429825 0.677778
239 4YB 0.429752 0.791209
240 ODP 0.429688 0.802326
241 NJP 0.429688 0.831325
242 Z5A 0.42963 0.788889
243 DAT 0.428571 0.8625
244 AVV 0.428571 0.855422
245 FB0 0.428571 0.875
246 U A 0.427481 0.821429
247 WSA 0.427419 0.777778
248 SMM 0.427273 0.738636
249 A G 0.426357 0.8
250 SAM 0.425926 0.744186
251 DTP 0.425926 0.8625
252 NDP 0.425197 0.811765
253 FAS 0.423611 0.837209
254 FAD 0.423611 0.837209
255 U A G G 0.423077 0.8
256 FDA 0.422535 0.8
257 EEM 0.422018 0.744186
258 TXP 0.421875 0.855422
259 6FA 0.41958 0.827586
260 FAY 0.418919 0.847059
261 AV2 0.418182 0.783133
262 NEC 0.415842 0.716049
263 XNP 0.415385 0.813953
264 S7M 0.414414 0.744186
265 FNK 0.412162 0.793478
266 5AD 0.411111 0.670886
267 A3S 0.409524 0.797468
268 A7D 0.409524 0.7875
269 P5F 0.409091 0.811111
270 AAT 0.409091 0.804878
271 N6P 0.408696 0.8
272 Y3J 0.408602 0.654321
273 AMZ 0.408163 0.802469
274 C2R 0.408163 0.814815
275 NVA 2AD 0.407407 0.771084
276 GGZ 0.40708 0.730337
277 RFL 0.406667 0.808989
278 MHZ 0.40566 0.790698
279 9JJ 0.405229 0.784091
280 A A A 0.405172 0.886076
281 V1N 0.404959 0.873418
282 649 0.404762 0.813187
283 SFD 0.40411 0.727273
284 71V 0.403846 0.77907
285 GEK 0.403509 0.792683
286 ETB 0.402985 0.840909
287 DA 0.401961 0.860759
288 D5M 0.401961 0.860759
289 A3T 0.401869 0.7625
290 8Q2 0.401575 0.744681
291 6IA 0.4 0.845238
292 0UM 0.4 0.839506
293 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: 106
This union binding pocket(no: 1) in the query (biounit: 3ial.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4UZI IMD 1.12108
2 2DXU BT5 1.2766
3 5V59 8X1 1.47368
4 1B7Y FYA 1.73745
5 2XGT NSS 1.83908
6 4XTX 590 1.85185
7 2ZTG A5A 1.9305
8 4WOE ADP 1.9305
9 4RGA 3PV 2.03562
10 4V15 PLP 2.11082
11 6E1Q CFA 2.12355
12 1E1O LYS 2.18254
13 1X54 4AD 2.30415
14 3E9I XAH 2.43408
15 1HXD BTN 2.49221
16 1G51 AMO 2.50965
17 3MF2 AMP 2.60116
18 2G30 ALA ALA PHE 2.71318
19 6EK3 OUL 2.71493
20 3RWP ABQ 2.89389
21 4MJ0 BGC SIA SIA GAL 2.90909
22 4MJ0 SIA SIA 2.90909
23 4MJ0 SIA SIA GAL 2.90909
24 5JJU AMP 2.94118
25 1ZDQ MSM 2.97619
26 3ACL 3F1 3.04054
27 4J25 OGA 3.05677
28 3G1Z AMP 3.06748
29 2J5B TYE 3.16092
30 5H9P TD2 3.16456
31 1O5O U5P 3.16742
32 2VO4 4NM 3.19635
33 4URX HXY 3.24324
34 4YNU LGC 3.28185
35 1SDW IYT 3.50318
36 3D91 REM 3.51906
37 5TVF CGQ 3.52941
38 1Y7P RIP 3.58744
39 4OEV OXL 3.64372
40 4L4J NAG NAG BMA MAN NAG 3.66795
41 1YFS ALA 3.87097
42 3TEG DAH 4.09639
43 2G36 TRP 4.11765
44 3BJU ATP 4.22265
45 2GGX NPJ 4.375
46 2Q1A 2KT 4.43686
47 1DZK PRZ 4.4586
48 2YMZ LAT 4.61538
49 6FA4 D1W 4.62428
50 4CS4 ANP 4.74453
51 4CS4 AXZ 4.74453
52 1WLE SRP 4.79042
53 12AS AMP 5.15152
54 5DBX ANP 5.18293
55 3HXU A5A 5.21542
56 1SS4 GSH 5.22876
57 3ZF8 GDP 5.2459
58 1SWG BTN 5.46875
59 1LSH PLD 5.64263
60 4B9E FAH 5.98007
61 1QKQ MAN 6.33803
62 4H2V AMP 6.36364
63 5F6U 5VK 6.36943
64 3REU ATP 6.46258
65 4FE2 AIR 6.66667
66 6GNO XDI 6.66667
67 5DKK FMN 6.89655
68 5XHA FRU 6.94981
69 5TPV TYD 7.18954
70 2ZHL NAG GAL GAL NAG 7.43243
71 5L2R MLA 8.44371
72 4NS0 PIO 9.02256
73 4IAW LIZ 9.04255
74 3A5Y KAA 9.56522
75 2JBM SRT 10.0334
76 3A5Z KAA 10.061
77 1PU7 39A 10.0917
78 3QRC SCR 10.1911
79 3NEM ATP 10.274
80 3NEM AMO 10.274
81 3UEC ALA ARG TPO LYS 10.274
82 1I7M CG 10.4478
83 2CJ9 SSA 10.8108
84 2CJA ATP 10.8108
85 2RHQ GAX 11.39
86 3ERR AMP 11.9691
87 3JYY PPV 14.6341
88 1SES AHX 14.7268
89 1SES AMP 14.7268
90 3QX9 ATP 15.942
91 4H2X G5A 16.5049
92 4H2W AMP 16.5049
93 4H2W 5GP 16.5049
94 2YKL NLD 18.3962
95 3QO8 SSA 19.112
96 3LQV ADE 20.5128
97 4Z3E GAL NGA GLA BGC GAL 25.2525
98 2GQS C2R 26.5823
99 3UH0 TSB 27.6087
100 4HWS 1B3 29.4404
101 4HWT 1B2 34.6247
102 5LY1 PPI 35.7143
103 5XIO ANP 47.1888
104 5XIO HFG 47.1888
105 5VAD PRO 48.8417
106 5VAD 91Y 48.8417
Pocket No.: 2; Query (leader) PDB : 3IAL; Ligand: PR8; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 3ial.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1WPY BTN 1.2766
2 4N49 MGT 1.63551
3 4YVN EBS 1.75439
4 5YJS SAL 1.79487
5 3A16 PXO 2.41287
6 4RF7 ARG 2.50965
7 5X7Q GLC GLC GLC GLC GLC 2.50965
8 5HWV MBN 3.07692
9 2OVW CBI 3.40633
10 5WS9 OXL 3.78947
11 3ITA AIC 4.26136
12 1QPR PHT 4.92958
13 5T7I LAT NAG GAL 5.16129
14 5DG2 GAL GLC 5.18518
15 5ZFJ 9BF 5.28634
16 5FUI APY 5.30303
17 1OJ4 CDM 5.65371
18 5VM6 9EG 7.29927
19 6A63 LAT 10.8696
20 4B1M FRU FRU 11.3514
21 6BU0 IHP 12.2137
22 4A91 GLU 12.7517
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