-->
Receptor
PDB id Resolution Class Description Source Keywords
3HXV 1.93 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS IN WITH GLYSA ESCHERICHIA COLI AMINOACYL-TRNA SYNTHETASE LIGASE PROTEIN BIOSYNTHESIS NUCBINDING AMINO ACID-BINDING ATP-BINDING METAL-BINDING ZI
Ref.: PARADOX OF MISTRANSLATION OF SERINE FOR ALANINE CAU ALARS RECOGNITION DILEMMA. NATURE V. 462 808 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:445;
Invalid;
none;
submit data
78.133 C2 H6 O S C(CS)...
EPE A:442;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
G5A A:444;
Valid;
none;
submit data
403.371 C12 H17 N7 O7 S c1nc(...
HED A:443;
A:446;
A:447;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HXU 2.1 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS IN WITH ALASA ESCHERICHIA COLI AMINOACYL-TRNA SYNTHETASE LIGASE PROTEIN BIOSYNTHESIS NUCBINDING AMINO ACID-BINDING ATP-BINDING METAL-BINDING ZI
Ref.: PARADOX OF MISTRANSLATION OF SERINE FOR ALANINE CAU ALARS RECOGNITION DILEMMA. NATURE V. 462 808 2009
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXU - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
4 3HXZ - A5A C13 H19 N7 O7 S C[C@@H](C(....
5 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
6 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXU - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
4 3HXZ - A5A C13 H19 N7 O7 S C[C@@H](C(....
5 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
6 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXU - A5A C13 H19 N7 O7 S C[C@@H](C(....
3 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
4 3HXZ - A5A C13 H19 N7 O7 S C[C@@H](C(....
5 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
6 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
7 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
8 5V59 - 8X1 C14 H19 N7 O7 S c1nc(c2c(n....
9 1YFS - ALA C3 H7 N O2 C[C@@H](C(....
10 1YGB - SER C3 H7 N O3 C([C@@H](C....
11 1YFT - GLY C2 H5 N O2 C(C(=O)O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G5A; Similar ligands found: 263
No: Ligand ECFP6 Tc MDL keys Tc
1 G5A 1 1
2 A5A 0.746988 0.940476
3 SSA 0.738095 0.97619
4 54H 0.729412 0.918605
5 VMS 0.729412 0.918605
6 52H 0.729412 0.908046
7 LEU LMS 0.727273 0.920455
8 NSS 0.724138 0.952941
9 DSZ 0.724138 0.952941
10 5AS 0.721519 0.930233
11 53H 0.72093 0.908046
12 TSB 0.72093 0.929412
13 5CA 0.72093 0.97619
14 8X1 0.72093 0.965116
15 NVA LMS 0.715909 0.920455
16 8PZ 0.706522 0.952941
17 LSS 0.704545 0.931035
18 KAA 0.7 0.965116
19 LMS 0.688312 0.939759
20 GSU 0.681319 0.952941
21 P5A 0.681319 0.954023
22 4YB 0.670103 0.931035
23 YSA 0.645833 0.952941
24 649 0.643564 0.910112
25 8Q2 0.637255 0.920455
26 A 0.604938 0.776471
27 AMP 0.604938 0.776471
28 SRA 0.597561 0.802326
29 WSA 0.596154 0.964286
30 SON 0.593023 0.793103
31 CA0 0.586207 0.781609
32 ABM 0.583333 0.758621
33 A2D 0.583333 0.77907
34 5N5 0.578947 0.714286
35 RAB 0.573333 0.714286
36 ADN 0.573333 0.714286
37 XYA 0.573333 0.714286
38 AOC 0.571429 0.697674
39 5CD 0.571429 0.682353
40 GAP 0.571429 0.802326
41 A12 0.569767 0.772727
42 AP2 0.569767 0.772727
43 BA3 0.569767 0.77907
44 AU1 0.568182 0.781609
45 ADX 0.568182 0.894118
46 AP5 0.563218 0.77907
47 ADP 0.563218 0.77907
48 B4P 0.563218 0.77907
49 50T 0.561798 0.75
50 3DH 0.560976 0.678161
51 AN2 0.556818 0.790698
52 AT4 0.556818 0.793103
53 APR 0.555556 0.77907
54 AR6 0.555556 0.77907
55 A3G 0.552941 0.761905
56 A4D 0.551282 0.714286
57 M33 0.550562 0.770115
58 RBY 0.549451 0.772727
59 SAP 0.549451 0.804598
60 ADV 0.549451 0.772727
61 AGS 0.549451 0.804598
62 5AL 0.548387 0.790698
63 5X8 0.544444 0.729412
64 ACP 0.544444 0.781609
65 ATP 0.544444 0.77907
66 HEJ 0.544444 0.77907
67 SLU 0.54386 0.897727
68 DTA 0.54321 0.709302
69 DAL AMP 0.541667 0.770115
70 AHX 0.540816 0.827586
71 TXA 0.54 0.772727
72 PRX 0.538462 0.741573
73 AQP 0.538462 0.77907
74 5FA 0.538462 0.77907
75 APC 0.538462 0.772727
76 ANP 0.537634 0.781609
77 SRP 0.536842 0.835294
78 9ZA 0.536082 0.775281
79 9ZD 0.536082 0.775281
80 AD9 0.532609 0.761364
81 ADP PO3 0.532609 0.776471
82 EP4 0.530864 0.662921
83 4AD 0.530612 0.804598
84 AMO 0.530612 0.813953
85 DLL 0.525253 0.790698
86 NB8 0.524752 0.806818
87 M2T 0.52439 0.666667
88 6RE 0.523256 0.707865
89 ACQ 0.521277 0.781609
90 TAT 0.521277 0.793103
91 T99 0.521277 0.793103
92 VO4 ADP 0.520833 0.770115
93 ADP VO4 0.520833 0.770115
94 8QN 0.520408 0.790698
95 OOB 0.520408 0.790698
96 3UK 0.52 0.781609
97 MTA 0.518072 0.678161
98 DSH 0.517241 0.715909
99 ADQ 0.515152 0.781609
100 PAJ 0.515152 0.758242
101 LAD 0.514852 0.818182
102 J7C 0.511364 0.715909
103 A3N 0.511364 0.689655
104 ADP ALF 0.510417 0.725275
105 ATF 0.510417 0.752809
106 ALF ADP 0.510417 0.725275
107 MAP 0.510204 0.764045
108 A22 0.510204 0.770115
109 00A 0.51 0.755556
110 3OD 0.509804 0.781609
111 9K8 0.509804 0.760417
112 GJV 0.505618 0.7
113 S4M 0.505618 0.680851
114 6YZ 0.505155 0.781609
115 5SV 0.50505 0.709677
116 25A 0.50505 0.77907
117 OAD 0.504951 0.781609
118 XAH 0.504762 0.820225
119 7MD 0.504673 0.820225
120 SA8 0.5 0.681319
121 WAQ 0.5 0.775281
122 B5V 0.5 0.772727
123 9SN 0.5 0.747253
124 PR8 0.5 0.808989
125 PTJ 0.495146 0.747253
126 1ZZ 0.495146 0.723404
127 ME8 0.495146 0.78022
128 SAH 0.494737 0.712644
129 SFG 0.494624 0.697674
130 ZAS 0.494253 0.712644
131 ARG AMP 0.490741 0.771739
132 MYR AMP 0.490385 0.705263
133 9X8 0.490196 0.784091
134 ADP BMA 0.490196 0.761364
135 TYR AMP 0.485981 0.784091
136 A1R 0.485149 0.816092
137 A3R 0.485149 0.816092
138 EEM 0.484536 0.648936
139 MAO 0.483516 0.728261
140 NEC 0.483146 0.674419
141 7C5 0.481481 0.7
142 YAP 0.481132 0.804598
143 FA5 0.481132 0.813953
144 B5M 0.481132 0.764045
145 B5Y 0.481132 0.764045
146 SXZ 0.480769 0.684783
147 BIS 0.480769 0.736264
148 SAI 0.479167 0.685393
149 YLP 0.477477 0.782609
150 25L 0.47619 0.770115
151 594 0.475 0.833333
152 S7M 0.474747 0.684783
153 SMM 0.474747 0.680851
154 SAM 0.474227 0.684783
155 6V0 0.473214 0.766667
156 A7D 0.473118 0.72093
157 TAD 0.472727 0.777778
158 EO7 0.472527 0.896552
159 AMP DBH 0.472222 0.722222
160 4UV 0.472222 0.764045
161 A A 0.471154 0.758621
162 LAQ 0.468468 0.76087
163 5AD 0.468354 0.630952
164 MHZ 0.468085 0.691489
165 JB6 0.466667 0.795455
166 FYA 0.466667 0.790698
167 3AM 0.465909 0.764706
168 YLB 0.464912 0.782609
169 7MC 0.464912 0.802198
170 48N 0.464286 0.766667
171 LPA AMP 0.464286 0.741935
172 4UU 0.463636 0.764045
173 AR6 AR6 0.463636 0.758621
174 GEK 0.460784 0.727273
175 NXX 0.460177 0.772727
176 NAX 0.460177 0.769231
177 DND 0.460177 0.772727
178 DQV 0.459459 0.790698
179 A3S 0.457447 0.75
180 0UM 0.456311 0.692308
181 OMR 0.45614 0.715789
182 AF3 ADP 3PG 0.45614 0.73913
183 TXE 0.45614 0.775281
184 AHZ 0.455357 0.723404
185 AAT 0.454545 0.7
186 ATP A A A 0.453704 0.767442
187 A5D 0.453608 0.709302
188 YLC 0.452174 0.8
189 A2P 0.451613 0.764706
190 A3P 0.451613 0.776471
191 AFH 0.45045 0.758242
192 67D 0.449153 0.909091
193 A3T 0.447917 0.717647
194 K15 0.447619 0.659574
195 NAI 0.447368 0.755556
196 TXD 0.447368 0.775281
197 4UW 0.447368 0.73913
198 Y3J 0.445783 0.616279
199 F2R 0.445378 0.782609
200 7D7 0.444444 0.651163
201 IOT 0.444444 0.774194
202 V3L 0.444444 0.77907
203 TYM 0.443478 0.813953
204 7D5 0.443182 0.727273
205 COD 0.441667 0.776596
206 G3A 0.441441 0.747253
207 YLA 0.440678 0.782609
208 2AM 0.438202 0.755814
209 62X 0.438095 0.645833
210 GA7 0.4375 0.772727
211 G5P 0.4375 0.747253
212 AYB 0.436975 0.774194
213 CNA 0.436975 0.793103
214 UP5 0.434783 0.764045
215 590 0.434109 0.84375
216 GTA 0.433628 0.723404
217 NAJ PZO 0.430894 0.747253
218 AMP NAD 0.429752 0.770115
219 NAD 0.429752 0.790698
220 4TC 0.42735 0.766667
221 UPA 0.42735 0.775281
222 A2R 0.427184 0.770115
223 BT5 0.42623 0.755319
224 DZD 0.42623 0.777778
225 PPS 0.425743 0.872093
226 BS5 0.425 0.83871
227 PAP 0.424242 0.767442
228 ATR 0.424242 0.755814
229 NVA 2AD 0.424242 0.707865
230 YLY 0.424 0.774194
231 OVE 0.423913 0.770115
232 A4P 0.423729 0.747368
233 3AD 0.423529 0.722892
234 A3D 0.422764 0.781609
235 KB1 0.422018 0.673913
236 A6D 0.420561 0.677419
237 S8M 0.419048 0.727273
238 2VA 0.418367 0.701149
239 BTX 0.418033 0.763441
240 NAJ PYZ 0.417323 0.715789
241 3NZ 0.416667 0.727273
242 139 0.416667 0.769231
243 T5A 0.416667 0.744681
244 AP0 0.415254 0.728261
245 2A5 0.414141 0.761364
246 N0B 0.414062 0.782609
247 M24 0.412698 0.75
248 80F 0.41129 0.763441
249 7D3 0.410526 0.730337
250 CC5 0.409639 0.710843
251 D3Y 0.409524 0.732558
252 NAE 0.409449 0.764045
253 KH3 0.408696 0.670213
254 7D4 0.408163 0.730337
255 4TA 0.406504 0.734043
256 NAQ 0.40625 0.747253
257 SO8 0.405941 0.693182
258 VRT 0.405941 0.715909
259 ADJ 0.404959 0.734043
260 J1D 0.403226 0.728155
261 ZID 0.403101 0.781609
262 IMO 0.4 0.744186
263 FB0 0.4 0.734694
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HXU; Ligand: A5A; Similar sites found with APoc: 149
This union binding pocket(no: 1) in the query (biounit: 3hxu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4RD0 GDP 1.20482
2 4YDQ HFG 1.36054
3 4YDQ ANP 1.36054
4 2E4G TRP 1.36054
5 5KJW 53C 1.40515
6 3E9I XAH 1.5873
7 1MJT ITU 1.72911
8 5VAD 91Y 1.81406
9 5VAD PRO 1.81406
10 6E1Q CFA 1.81406
11 5O9W AKG 1.90736
12 3MF2 AMP 2.02312
13 2H12 OAA 2.06422
14 1X54 4AD 2.07373
15 3E7S AT2 2.08817
16 2QPU QPU 2.22222
17 1QHO MAL 2.26757
18 3A5Y KAA 2.31884
19 12AS AMP 2.42424
20 4CM9 YGL 2.43056
21 6F1J EDG 2.46154
22 5VKM GAL SIA 2.46914
23 2J3M PRI 2.49433
24 2J3M ATP 2.49433
25 1WLE SRP 2.49433
26 1E1O LYS 2.49433
27 3SAO DBH 2.5
28 3A5Z KAA 2.6178
29 4HWT 1B2 2.66344
30 4RF7 ARG 2.72109
31 1G51 AMO 2.75862
32 3G1Z AMP 2.76074
33 4ZTD ALA GLY ALA GLY ALA 2.7668
34 2JLD AG1 2.85714
35 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.85714
36 1GJW GLC 2.94785
37 3R6K FUC GAL GLA 2.95082
38 2FN1 PYR 2.97483
39 4IEN GDP 3.06748
40 4DFU QUE 3.10559
41 5LUN OGA 3.125
42 1B7Y FYA 3.1746
43 2I4O ATP 3.1746
44 5G48 1FL 3.20856
45 2XGT NSS 3.21839
46 1SS4 GSH 3.26797
47 3QSB 743 3.27869
48 4MOB ADP 3.31325
49 2BVE PH5 3.36134
50 1I7E IBS 3.39623
51 3REU ATP 3.40136
52 5XIJ ANP 3.40136
53 5XIJ 873 3.40136
54 4ZDM GLY 3.44828
55 3MEH THP 3.4965
56 3CBC DBS 3.53535
57 3QPB URA 3.5461
58 3TEG DAH 3.61446
59 5XIO ANP 3.62812
60 5XIO HFG 3.62812
61 4H2V AMP 3.63636
62 4CS4 ANP 3.64964
63 4CS4 AXZ 3.64964
64 5EOO CIT 3.77358
65 1GT4 UNA 3.77358
66 4BTV RB3 3.77907
67 5F6U 5VK 3.82166
68 3KVY URA 3.8835
69 2WMC MGP 3.93258
70 4HNN LYS 4.04624
71 1LSH PLD 4.07523
72 3BJU ATP 4.08163
73 4YRI 4JH 4.08163
74 2VL1 GLY GLY 4.08163
75 2G36 TRP 4.11765
76 2QHS OCA 4.21941
77 3QO8 SSA 4.30839
78 2AGC DAO 4.32099
79 3QRC SCR 4.4586
80 3AKI AH8 4.53515
81 2PNC CLU 4.53515
82 1F9V ADP 4.61095
83 4DZ1 DAL 4.6332
84 5DYO FLU 4.71698
85 2CJ9 SSA 4.7619
86 2CJA ATP 4.7619
87 2QHV OC9 4.7619
88 3UEC ALA ARG TPO LYS 4.79452
89 3LL5 IPE 4.81928
90 3LL5 ADP 4.81928
91 3GD8 GOL 4.93274
92 1VRP ADP 4.98688
93 3IAL PR8 5.21542
94 3UH0 TSB 5.21542
95 5FPE 3TR 5.42636
96 4C2C ALA ALA ALA 5.44218
97 1SES AHX 5.46318
98 1SES AMP 5.46318
99 1L7P SEP 5.6872
100 1UPR 4IP 5.69106
101 4H2X G5A 5.82524
102 4H2W AMP 5.82524
103 4H2W 5GP 5.82524
104 3ERR AMP 6.12245
105 3NEM AMO 6.16438
106 3NEM ATP 6.16438
107 3QXV MTX 6.34921
108 3H0L ADP 6.38298
109 6GNO XDI 6.66667
110 5H4S RAM 6.69014
111 3G2Y GF4 6.84411
112 2YKL NLD 7.07547
113 5YJS SAL 7.17949
114 3T4L ZEA 7.40741
115 6DW2 HD4 7.45098
116 1DCP HBI 7.69231
117 4K55 H6P 8.06452
118 5CIC 51R 8.33333
119 4WOE ADP 8.39002
120 3BIB PSF 8.62069
121 1M5W DXP 8.64198
122 2ART LPA AMP 8.77863
123 1UNQ 4IP 8.8
124 2Z3U CRR 8.94118
125 5D9G GLU ASN LEU TYR PHE GLN 8.94309
126 3PNA CMP 9.09091
127 2AG4 OLA 9.14634
128 5HWV MBN 9.23077
129 3TW1 AHN 9.2827
130 5VM6 9EG 9.48905
131 1PVS 7HP 9.57447
132 4HWS 1B3 9.73236
133 5WL1 CUY 10.101
134 5WL1 D3D 10.101
135 2HJ4 PNZ 10.3704
136 2RBK VN4 11.1111
137 1I7Q PYR 11.1111
138 4NPL AKG 11.2
139 3VMG 9CA 11.3043
140 4IAW LIZ 11.7021
141 1ECM TSA 11.9266
142 5F7U GLC GLC 12.2449
143 4V1F BQ1 12.7907
144 3ZXE PGZ 14.2857
145 3HCH RSM 14.3836
146 6FA4 D1W 14.4509
147 1UY4 XYP XYP XYP XYP 14.4828
148 4OGQ 7PH 14.7059
149 4OCT AKG 16.6667
APoc FAQ
Feedback