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 4 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: 277
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 BA3 0.659091 0.85
6 SRP 0.652632 0.935897
7 B4P 0.651685 0.85
8 ADP 0.651685 0.85
9 AP5 0.651685 0.85
10 3UK 0.646465 0.875
11 AN2 0.644444 0.839506
12 4AD 0.642857 0.9
13 AMO 0.642857 0.911392
14 AMP 0.639535 0.848101
15 A 0.639535 0.848101
16 M33 0.637363 0.839506
17 ADX 0.637363 0.772727
18 8QN 0.632653 0.886076
19 OOB 0.632653 0.886076
20 ACP 0.630435 0.851852
21 50T 0.630435 0.817073
22 ATP 0.630435 0.85
23 PAJ 0.626263 0.845238
24 WAQ 0.623762 0.961538
25 P5A 0.623762 0.853933
26 PRX 0.623656 0.851852
27 AQP 0.623656 0.85
28 5FA 0.623656 0.85
29 AR6 0.623656 0.873418
30 APR 0.623656 0.873418
31 00A 0.62 0.843373
32 DLL 0.62 0.886076
33 ABM 0.617977 0.82716
34 AD9 0.617021 0.829268
35 SAP 0.617021 0.809524
36 AGS 0.617021 0.809524
37 A1R 0.61 0.936709
38 ATF 0.608247 0.819277
39 LAD 0.607843 0.987179
40 AMP MG 0.606742 0.804878
41 9SN 0.605769 0.833333
42 A12 0.604396 0.864198
43 AP2 0.604396 0.864198
44 ACQ 0.604167 0.851852
45 ANP 0.604167 0.829268
46 PTJ 0.601942 0.833333
47 NB8 0.601942 0.878049
48 1ZZ 0.601942 0.891566
49 ME8 0.601942 0.869048
50 TXA 0.601942 0.864198
51 FA5 0.6 0.911392
52 YAP 0.6 0.9
53 OAD 0.598039 0.875
54 SRA 0.595506 0.807229
55 SON 0.591398 0.911392
56 AHX 0.588235 0.878049
57 GAP 0.587629 0.898734
58 3OD 0.586538 0.875
59 AU1 0.585106 0.829268
60 LAQ 0.581818 0.891566
61 4UU 0.577982 0.853659
62 A22 0.574257 0.839506
63 4UV 0.574074 0.853659
64 APC 0.572917 0.864198
65 TAT 0.571429 0.819277
66 NAX 0.571429 0.857143
67 5SV 0.568627 0.855422
68 25A 0.568627 0.85
69 ADP MG 0.568421 0.817073
70 ADV 0.56701 0.8875
71 RBY 0.56701 0.8875
72 XAH 0.564815 0.938272
73 ADQ 0.563107 0.875
74 BEF ADP 0.5625 0.797619
75 ADP BEF 0.5625 0.797619
76 DAL AMP 0.558824 0.8625
77 4UW 0.557522 0.823529
78 TYM 0.552632 0.911392
79 TXE 0.552632 0.865854
80 ADP PO3 0.55102 0.848101
81 YLY 0.54918 0.951219
82 YLP 0.548673 0.962963
83 ATP MG 0.545455 0.817073
84 NAI 0.54386 0.821429
85 6V0 0.54386 0.833333
86 TXD 0.54386 0.865854
87 FYA 0.542056 0.886076
88 BIS 0.542056 0.843373
89 G3A 0.540541 0.811765
90 OMR 0.53913 0.880952
91 25L 0.537037 0.839506
92 G5P 0.535714 0.811765
93 YLB 0.534483 0.962963
94 YLC 0.534483 0.9625
95 T5A 0.533898 0.848837
96 GTA 0.530973 0.784091
97 DND 0.530435 0.864198
98 NXX 0.530435 0.864198
99 ADP ALF 0.529412 0.788235
100 ALF ADP 0.529412 0.788235
101 BT5 0.528926 0.904762
102 MAP 0.528846 0.809524
103 IOT 0.525424 0.951219
104 ANP MG 0.524272 0.809524
105 VO4 ADP 0.524272 0.839506
106 ADP VO4 0.524272 0.839506
107 MYR AMP 0.522936 0.869048
108 48N 0.521739 0.855422
109 YLA 0.521008 0.962963
110 UP5 0.517241 0.831325
111 A4P 0.516949 0.808989
112 AYB 0.516667 0.951219
113 5AS 0.515464 0.769231
114 TYR AMP 0.508929 0.864198
115 AFH 0.508772 0.845238
116 7MD 0.508772 0.9625
117 LPA AMP 0.508621 0.869048
118 AP0 0.508475 0.790698
119 4TC 0.508475 0.833333
120 ADJ 0.508333 0.880952
121 AOC 0.505263 0.740741
122 A A 0.504587 0.82716
123 TAD 0.504348 0.845238
124 CNA 0.504132 0.864198
125 G5A 0.5 0.808989
126 RAB 0.5 0.759494
127 XYA 0.5 0.759494
128 JB6 0.5 0.865854
129 5CD 0.5 0.725
130 ADN 0.5 0.759494
131 M24 0.5 0.813953
132 A3D 0.5 0.851852
133 NAD 0.495935 0.8625
134 139 0.495868 0.879518
135 UPA 0.495798 0.843373
136 ADP BMA 0.495413 0.851852
137 DSZ 0.490741 0.788889
138 54H 0.490566 0.73913
139 VMS 0.490566 0.73913
140 5N5 0.488636 0.759494
141 N0B 0.488372 0.962963
142 ARG AMP 0.487179 0.903614
143 TSB 0.485981 0.747253
144 A5A 0.485714 0.755556
145 BTX 0.483871 0.892857
146 COD 0.483871 0.905882
147 7MC 0.483333 0.939024
148 A4D 0.483146 0.7375
149 SSA 0.481132 0.788889
150 2A5 0.480392 0.875
151 DZD 0.48 0.890244
152 AMP DBH 0.478261 0.807229
153 M2T 0.478261 0.666667
154 DTA 0.478261 0.731707
155 NSS 0.477064 0.769231
156 52H 0.476636 0.731183
157 ATR 0.475728 0.825
158 PAP 0.475728 0.8375
159 AF3 ADP 3PG 0.475 0.823529
160 ALF ADP 3PG 0.475 0.823529
161 LA8 ALF 3PG 0.475 0.823529
162 A3P 0.474747 0.848101
163 AHZ 0.474576 0.804598
164 ATP A A A 0.473684 0.8375
165 MTA 0.473118 0.698795
166 53H 0.472222 0.731183
167 5CA 0.472222 0.788889
168 NDC 0.470588 0.901235
169 EAD 0.469697 0.813953
170 7D5 0.468085 0.814815
171 EP4 0.467391 0.702381
172 ZID 0.465649 0.851852
173 7D3 0.464646 0.817073
174 GSU 0.464286 0.808989
175 6RE 0.463918 0.771084
176 LSS 0.463636 0.752688
177 3DH 0.463158 0.698795
178 A2R 0.462963 0.8625
179 PPS 0.462264 0.752809
180 NAE 0.461538 0.831325
181 7D4 0.460784 0.817073
182 ITT 0.460784 0.802469
183 4TA 0.460317 0.837209
184 A2P 0.46 0.835443
185 NVA LMS 0.459459 0.752688
186 3AM 0.458333 0.835443
187 NAJ PYZ 0.458015 0.793103
188 NAQ 0.458015 0.811765
189 AR6 AR6 0.457627 0.85
190 6C6 0.457143 0.911392
191 5X8 0.456311 0.775
192 P1H 0.455882 0.816092
193 LEU LMS 0.455357 0.734043
194 J7C 0.454545 0.780488
195 3AT 0.45283 0.85
196 NAD IBO 0.452381 0.809524
197 KAA 0.451327 0.842697
198 NAJ PZO 0.449612 0.790698
199 6AD 0.448598 0.781609
200 NPW 0.448 0.847059
201 2AM 0.447917 0.825
202 ARU 0.446429 0.761364
203 A3G 0.444444 0.810127
204 YSA 0.444444 0.769231
205 NA7 0.442478 0.8875
206 SFG 0.442308 0.807692
207 IMO 0.44 0.8125
208 A3N 0.44 0.731707
209 V3L 0.439252 0.873418
210 ZAS 0.438776 0.73494
211 0WD 0.4375 0.811765
212 G A A A 0.4375 0.811765
213 7C5 0.436975 0.761905
214 GJV 0.435644 0.783133
215 S4M 0.435644 0.758621
216 NDE 0.434783 0.841463
217 OVE 0.434343 0.795181
218 A5D 0.433962 0.731707
219 SA8 0.433962 0.783133
220 NZQ 0.433071 0.823529
221 AMP NAD 0.432836 0.841463
222 MAO 0.431373 0.790698
223 2SA 0.431193 0.8875
224 DSH 0.43 0.825
225 SAH 0.429907 0.8
226 SAI 0.429907 0.790123
227 A6D 0.429825 0.677778
228 4YB 0.429752 0.791209
229 NJP 0.429688 0.831325
230 ODP 0.429688 0.802326
231 Z5A 0.42963 0.788889
232 AVV 0.428571 0.855422
233 FB0 0.428571 0.875
234 DAT 0.428571 0.8625
235 WSA 0.427419 0.777778
236 SMM 0.427273 0.738636
237 SAM 0.425926 0.744186
238 DTP 0.425926 0.8625
239 NDP 0.425197 0.811765
240 FAD 0.423611 0.837209
241 FAS 0.423611 0.837209
242 U A G G 0.423077 0.8
243 FDA 0.422535 0.8
244 EEM 0.422018 0.744186
245 TXP 0.421875 0.855422
246 6FA 0.41958 0.827586
247 FAY 0.418919 0.847059
248 AV2 0.418182 0.783133
249 NEC 0.415842 0.716049
250 XNP 0.415385 0.813953
251 S7M 0.414414 0.744186
252 FNK 0.412162 0.793478
253 5AD 0.411111 0.670886
254 A3S 0.409524 0.797468
255 A7D 0.409524 0.7875
256 P5F 0.409091 0.811111
257 AAT 0.409091 0.804878
258 N6P 0.408696 0.8
259 Y3J 0.408602 0.654321
260 AMZ 0.408163 0.802469
261 C2R 0.408163 0.814815
262 GGZ 0.40708 0.730337
263 RFL 0.406667 0.808989
264 MHZ 0.40566 0.790698
265 A A A 0.405172 0.886076
266 V1N 0.404959 0.873418
267 649 0.404762 0.813187
268 SFD 0.40411 0.727273
269 71V 0.403846 0.77907
270 GEK 0.403509 0.792683
271 ETB 0.402985 0.840909
272 D5M 0.401961 0.860759
273 DA 0.401961 0.860759
274 A3T 0.401869 0.7625
275 6IA 0.4 0.845238
276 0UM 0.4 0.839506
277 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: 57
This union binding pocket(no: 1) in the query (biounit: 3ial.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UZI IMD 0.03299 0.41407 1.12108
2 1B7Y FYA 0.0002991 0.43675 1.73745
3 2XGT NSS 0.000006187 0.49188 1.83908
4 2ZTG A5A 0.0000004378 0.59662 1.9305
5 4WOE ADP 0.02383 0.40883 1.9305
6 4V15 PLP 0.01205 0.40912 2.11082
7 1E1O LYS 0.00004599 0.4665 2.18254
8 1X54 4AD 0.00001639 0.50867 2.30415
9 3E9I XAH 0.000001325 0.56287 2.43408
10 1G51 AMO 0.000002813 0.5449 2.50965
11 3MF2 AMP 0.000008141 0.51674 2.60116
12 2G30 ALA ALA PHE 0.0049 0.45493 2.71318
13 5JJU AMP 0.001016 0.46054 2.94118
14 3G1Z AMP 0.0001121 0.43208 3.06748
15 2VO4 4NM 0.04572 0.40456 3.19635
16 3D91 REM 0.02859 0.40364 3.51906
17 5TVF CGQ 0.01691 0.40995 3.52941
18 3TEG DAH 0.001426 0.42187 4.09639
19 3BJU ATP 0.0002208 0.42673 4.22265
20 1DZK PRZ 0.01066 0.40421 4.4586
21 2YMZ LAT 0.00891 0.42296 4.61538
22 4CS4 AXZ 0.00001221 0.54343 4.74453
23 4CS4 ANP 0.000007929 0.54343 4.74453
24 1WLE SRP 0.000001799 0.52663 4.79042
25 12AS AMP 0.00002904 0.50233 5.15152
26 3HXU A5A 0.0000006128 0.56291 5.21542
27 1SS4 GSH 0.02369 0.41687 5.22876
28 4HIA FMN 0.009365 0.40571 6.25
29 4H2V AMP 0.000004001 0.52376 6.36364
30 5F6U 5VK 0.004904 0.44664 6.36943
31 3REU ATP 0.00001529 0.48105 6.46258
32 5DKK FMN 0.009178 0.40035 6.89655
33 2ZHL NAG GAL GAL NAG 0.01633 0.40276 7.43243
34 4IAW LIZ 0.003471 0.43967 9.04255
35 3A5Y KAA 0.0000195 0.50553 9.56522
36 2JBM SRT 0.02225 0.41945 10.0334
37 3A5Z KAA 0.00000618 0.52845 10.061
38 3NEM AMO 0.000004506 0.53418 10.274
39 3NEM ATP 0.00002548 0.44612 10.274
40 1I7M CG 0.01356 0.41479 10.4478
41 2CJ9 SSA 0.000000003184 0.62889 10.8108
42 2CJA ATP 0.0000002093 0.54194 10.8108
43 2RHQ GAX 0.002744 0.41283 11.39
44 3ERR AMP 0.00003437 0.45606 11.9691
45 1SES AHX 0.000001436 0.58089 14.7268
46 1SES AMP 0.0000241 0.55298 14.7268
47 4H2X G5A 0.00000165 0.56404 16.5049
48 4H2W AMP 0.00002354 0.52547 16.5049
49 4H2W 5GP 0.0000355 0.51143 16.5049
50 3QO8 SSA 0.0000004856 0.60237 19.112
51 3LQV ADE 0.02409 0.41058 20.5128
52 4Z3E GAL NGA GLA BGC GAL 0.0005073 0.49537 25.2525
53 3UH0 TSB 0.00000002076 0.62626 27.6087
54 4HWS 1B3 0.00000006002 0.49839 29.4404
55 4HWT 1B2 0.00008256 0.45886 34.6247
56 5VAD PRO 0.0000003159 0.61925 48.8417
57 5VAD 91Y 0.00000000006709 0.61874 48.8417
Pocket No.: 2; Query (leader) PDB : 3IAL; Ligand: PR8; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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