Receptor
PDB id Resolution Class Description Source Keywords
3HY0 1.9 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS G23 COMPLEX 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
EPE A:443;
B:443;
Invalid;
Invalid;
none;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
G5A A:442;
B:442;
Valid;
Valid;
none;
none;
submit data
403.371 C12 H17 N7 O7 S c1nc(...
HED A:444;
A:445;
B:444;
B:445;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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 3 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
3 3HXZ - A5A C13 H19 N7 O7 S CC(C(=O)NS....
4 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
5 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
7 3HXU - A5A C13 H19 N7 O7 S CC(C(=O)NS....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
3 3HXZ - A5A C13 H19 N7 O7 S CC(C(=O)NS....
4 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
5 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
7 3HXU - A5A C13 H19 N7 O7 S CC(C(=O)NS....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1YGB - SER C3 H7 N O3 C(C(C(=O)O....
2 1YFS - ALA C3 H7 N O2 CC(C(=O)O)....
3 1YFT - GLY C2 H5 N O2 C(C(=O)O)N
4 3HXX - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
5 3HXW - SSA C13 H19 N7 O8 S c1nc(c2c(n....
6 3HXZ - A5A C13 H19 N7 O7 S CC(C(=O)NS....
7 3HXV - G5A C12 H17 N7 O7 S c1nc(c2c(n....
8 3HXY - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
9 3HY0 - G5A C12 H17 N7 O7 S c1nc(c2c(n....
10 3HXU - A5A C13 H19 N7 O7 S CC(C(=O)NS....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G5A; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 G5A 1 1
2 A5A 0.746988 0.940476
3 SSA 0.738095 0.97619
4 52H 0.729412 0.908046
5 VMS 0.729412 0.918605
6 54H 0.729412 0.918605
7 DSZ 0.724138 0.952941
8 NSS 0.724138 0.952941
9 5AS 0.721519 0.930233
10 5CA 0.72093 0.97619
11 53H 0.72093 0.908046
12 TSB 0.72093 0.929412
13 LSS 0.704545 0.931035
14 KAA 0.7 0.965116
15 NVA LMS 0.696629 0.909091
16 LEU LMS 0.688889 0.909091
17 P5A 0.681319 0.954023
18 GSU 0.681319 0.952941
19 YSA 0.645833 0.952941
20 A 0.604938 0.776471
21 AMP 0.604938 0.776471
22 SRA 0.597561 0.802326
23 WSA 0.596154 0.964286
24 SON 0.593023 0.793103
25 AMP MG 0.590361 0.738636
26 CA0 0.586207 0.781609
27 ABM 0.583333 0.758621
28 A2D 0.583333 0.77907
29 5N5 0.578947 0.714286
30 ADN 0.573333 0.714286
31 RAB 0.573333 0.714286
32 XYA 0.573333 0.714286
33 AOC 0.571429 0.697674
34 5CD 0.571429 0.682353
35 GAP 0.571429 0.802326
36 BA3 0.569767 0.77907
37 A12 0.569767 0.772727
38 AP2 0.569767 0.772727
39 ADX 0.568182 0.894118
40 AU1 0.568182 0.781609
41 ADP 0.563218 0.77907
42 B4P 0.563218 0.77907
43 AP5 0.563218 0.77907
44 50T 0.561798 0.75
45 3DH 0.560976 0.678161
46 AR6 0.555556 0.77907
47 APR 0.555556 0.77907
48 A3G 0.552941 0.761905
49 A4D 0.551282 0.714286
50 M33 0.550562 0.770115
51 ADP MG 0.550562 0.75
52 AGS 0.549451 0.804598
53 ADV 0.549451 0.772727
54 RBY 0.549451 0.772727
55 SAP 0.549451 0.804598
56 5AL 0.548387 0.790698
57 BEF ADP 0.544444 0.733333
58 ATP 0.544444 0.77907
59 ADP BEF 0.544444 0.733333
60 ACP 0.544444 0.781609
61 SLU 0.54386 0.897727
62 DTA 0.54321 0.709302
63 AHX 0.540816 0.827586
64 TXA 0.54 0.772727
65 PRX 0.538462 0.741573
66 APC 0.538462 0.772727
67 5FA 0.538462 0.77907
68 AQP 0.538462 0.77907
69 ANP 0.537634 0.781609
70 SRP 0.536842 0.835294
71 ADP PO3 0.532609 0.776471
72 AD9 0.532609 0.761364
73 EP4 0.530864 0.662921
74 AMO 0.530612 0.813953
75 4AD 0.530612 0.804598
76 ATP MG 0.526882 0.75
77 DAL AMP 0.525773 0.770115
78 DLL 0.525253 0.790698
79 NB8 0.524752 0.806818
80 M2T 0.52439 0.666667
81 TAT 0.521277 0.793103
82 ACQ 0.521277 0.781609
83 ADP VO4 0.520833 0.770115
84 ANP MG 0.520833 0.764045
85 MTA 0.518072 0.678161
86 DSH 0.517241 0.715909
87 ADQ 0.515152 0.781609
88 PAJ 0.515152 0.758242
89 LAD 0.514852 0.818182
90 A3N 0.511364 0.689655
91 ATF 0.510417 0.752809
92 ALF ADP 0.510417 0.725275
93 ADP ALF 0.510417 0.725275
94 A22 0.510204 0.770115
95 MAP 0.510204 0.764045
96 00A 0.51 0.755556
97 3OD 0.509804 0.781609
98 S4M 0.505618 0.680851
99 25A 0.50505 0.77907
100 OAD 0.504951 0.781609
101 XAH 0.504762 0.820225
102 7MD 0.504673 0.820225
103 SA8 0.5 0.681319
104 PR8 0.5 0.808989
105 ME8 0.495146 0.78022
106 PTJ 0.495146 0.747253
107 1ZZ 0.495146 0.723404
108 SAH 0.494737 0.712644
109 SFG 0.494624 0.697674
110 ZAS 0.494253 0.712644
111 MYR AMP 0.490385 0.705263
112 ADP BMA 0.490196 0.761364
113 A1R 0.485149 0.816092
114 EEM 0.484536 0.648936
115 MAO 0.483516 0.728261
116 NEC 0.483146 0.674419
117 FA5 0.481132 0.813953
118 YAP 0.481132 0.804598
119 BIS 0.480769 0.736264
120 SAI 0.479167 0.685393
121 YLP 0.477477 0.782609
122 25L 0.47619 0.770115
123 SMM 0.474747 0.680851
124 S7M 0.474747 0.684783
125 SAM 0.474227 0.684783
126 A7D 0.473118 0.72093
127 TAD 0.472727 0.777778
128 AMP DBH 0.472222 0.722222
129 LAQ 0.468468 0.76087
130 5AD 0.468354 0.630952
131 MHZ 0.468085 0.691489
132 FYA 0.466667 0.790698
133 3AM 0.465909 0.764706
134 7MC 0.464912 0.802198
135 YLB 0.464912 0.782609
136 LPA AMP 0.464286 0.741935
137 AR6 AR6 0.463636 0.758621
138 GEK 0.460784 0.727273
139 DND 0.460177 0.772727
140 NAX 0.460177 0.769231
141 NXX 0.460177 0.772727
142 A3S 0.457447 0.75
143 0UM 0.456311 0.692308
144 AF3 ADP 3PG 0.45614 0.73913
145 LA8 ALF 3PG 0.45614 0.73913
146 ALF ADP 3PG 0.45614 0.73913
147 AHZ 0.455357 0.723404
148 AAT 0.454545 0.7
149 ATP A A A 0.453704 0.767442
150 A5D 0.453608 0.709302
151 YLC 0.452174 0.8
152 A2P 0.451613 0.764706
153 A3P 0.451613 0.776471
154 PA7 0.451613 0.681818
155 AFH 0.45045 0.758242
156 A3T 0.447917 0.717647
157 K15 0.447619 0.659574
158 NAI 0.447368 0.755556
159 TXD 0.447368 0.775281
160 IOT 0.444444 0.774194
161 V3L 0.444444 0.77907
162 TYM 0.443478 0.813953
163 COD 0.441667 0.776596
164 G3A 0.441441 0.747253
165 YLA 0.440678 0.782609
166 2AM 0.438202 0.755814
167 G5P 0.4375 0.747253
168 AYB 0.436975 0.774194
169 CNA 0.436975 0.793103
170 UP5 0.434783 0.764045
171 GTA 0.433628 0.723404
172 NAD IBO 0.433333 0.744444
173 NAJ PZO 0.430894 0.747253
174 NAD 0.429752 0.790698
175 UPA 0.42735 0.775281
176 4TC 0.42735 0.766667
177 A2R 0.427184 0.770115
178 DZD 0.42623 0.777778
179 BT5 0.42623 0.755319
180 PPS 0.425743 0.872093
181 BS5 0.425 0.83871
182 PAP 0.424242 0.767442
183 ATR 0.424242 0.755814
184 YLY 0.424 0.774194
185 OVE 0.423913 0.770115
186 A4P 0.423729 0.747368
187 3AD 0.423529 0.722892
188 A3D 0.422764 0.781609
189 A6D 0.420561 0.677419
190 2VA 0.418367 0.701149
191 BTX 0.418033 0.763441
192 T5A 0.416667 0.744681
193 139 0.416667 0.769231
194 3NZ 0.416667 0.727273
195 AP0 0.415254 0.728261
196 2A5 0.414141 0.761364
197 N0B 0.414062 0.782609
198 M24 0.412698 0.75
199 CC5 0.409639 0.710843
200 D3Y 0.409524 0.732558
201 NAE 0.409449 0.764045
202 KH3 0.408696 0.670213
203 4TA 0.406504 0.734043
204 NAQ 0.40625 0.747253
205 NAJ PYZ 0.40625 0.75
206 ADJ 0.404959 0.734043
207 J1D 0.403226 0.728155
208 ZID 0.403101 0.781609
209 AMP NAD 0.403101 0.752809
210 IMO 0.4 0.744186
211 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: 61
This union binding pocket(no: 1) in the query (biounit: 3hxu.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3A5Z KAA 2.268e-09 0.68014
2 3A5Z KAA 1.75e-09 0.67668
3 2XGT NSS 5.489e-09 0.65868
4 3A5Y KAA 4.016e-09 0.65576
5 4CS4 AXZ 3.727e-08 0.6556
6 3A5Y KAA 5.653e-09 0.65257
7 4CS4 ANP 2.596e-08 0.65214
8 3E9I XAH 1.755e-08 0.64247
9 3E9I XAH 3.222e-08 0.63129
10 1X54 4AD 1.906e-08 0.63063
11 2J3M PRI 1.957e-08 0.62733
12 3NEM AMO 2.958e-08 0.62538
13 4H2X G5A 6.813e-08 0.6245
14 2J3M ATP 2.106e-08 0.62308
15 1SES AHX 3.619e-07 0.60819
16 4H2V AMP 4.061e-08 0.60371
17 3QO8 SSA 4.879e-07 0.60227
18 3MF2 AMP 7.405e-08 0.60063
19 1G51 AMO 1.371e-07 0.59999
20 3REU ATP 1.389e-08 0.59393
21 2CJ9 SSA 4.493e-08 0.58768
22 3G1Z AMP 1.555e-09 0.58352
23 1E1O LYS 3.228e-07 0.58201
24 1WLE SRP 1.477e-07 0.5657
25 3IAL PR8 6.128e-07 0.56291
26 12AS AMP 1.26e-06 0.55955
27 3NEM ATP 1.191e-08 0.55399
28 3BJU ATP 6.292e-08 0.54929
29 1B7Y FYA 2.171e-06 0.54744
30 3BJU ATP 8.173e-08 0.54583
31 3BJU ATP 8.173e-08 0.54583
32 1SES AMP 3.41e-05 0.54541
33 4H2W AMP 1.765e-07 0.54524
34 2I4O ATP 5.011e-08 0.53323
35 2I4O ATP 7.703e-08 0.52877
36 4H2W 5GP 1.175e-06 0.52266
37 3UH0 TSB 1.111e-05 0.51348
38 2CJA ATP 9.158e-06 0.48843
39 4HWS 1B3 1.499e-05 0.48504
40 1SS4 GSH 0.000599 0.45715
41 1SS4 GSH 0.000599 0.45715
42 3ERR AMP 4.007e-05 0.45086
43 4DZ1 DAL 0.005931 0.44132
44 4HWT 1B2 0.0002957 0.43893
45 2WMC MGP 0.005452 0.43849
46 2QHV OC9 0.005412 0.4349
47 3TEG DAH 0.0009069 0.42818
48 4GID 0GH 0.02371 0.42225
49 3VMG 9CA 0.009018 0.41516
50 1UY4 XYP XYP XYP XYP 0.01502 0.41271
51 3T4L ZEA 0.001646 0.40623
52 3PNA CMP 0.02105 0.40512
53 3PNA CMP 0.02105 0.40512
54 3PNA CMP 0.02109 0.40509
55 1M83 ATP 0.01407 0.40501
56 3MEH THP 0.01487 0.40472
57 3LL5 IPE 0.0115 0.40182
58 3LL5 ADP 0.0115 0.40182
59 3E7S AT2 0.03037 0.40163
60 3LL5 ADP 0.01194 0.40112
61 1L7P SEP 0.02546 0.40093
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