Receptor
PDB id Resolution Class Description Source Keywords
3HXW 1.93 Å EC: 6.1.1.7 CRYSTAL STRUCTURE OF CATALYTIC FRAGMENT OF E. COLI ALARS IN WITH SERSA 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;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
HED A:444;
A:445;
A:446;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
154.251 C4 H10 O2 S2 C(CSS...
SSA A:442;
Valid;
none;
submit data
433.397 C13 H19 N7 O8 S c1nc(...
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: SSA; Similar ligands found: 202
No: Ligand ECFP6 Tc MDL keys Tc
1 SSA 1 1
2 5CA 0.876543 1
3 LSS 0.833333 0.931035
4 DSZ 0.833333 0.97619
5 A5A 0.817073 0.940476
6 53H 0.809524 0.908046
7 GSU 0.804598 0.952941
8 KAA 0.804598 0.942529
9 54H 0.797619 0.918605
10 VMS 0.797619 0.918605
11 TSB 0.788235 0.952381
12 52H 0.776471 0.908046
13 YSA 0.76087 0.952941
14 NSS 0.75 0.97619
15 NVA LMS 0.741573 0.909091
16 G5A 0.738095 0.97619
17 LEU LMS 0.733333 0.909091
18 WSA 0.7 0.964286
19 5AS 0.686747 0.908046
20 P5A 0.652632 0.931818
21 AHX 0.631579 0.848837
22 SRP 0.595745 0.835294
23 SON 0.58427 0.793103
24 A 0.576471 0.776471
25 AMP 0.576471 0.776471
26 5AL 0.574468 0.790698
27 AMP MG 0.563218 0.738636
28 BA3 0.561798 0.8
29 CA0 0.56044 0.802326
30 A2D 0.556818 0.8
31 ABM 0.556818 0.758621
32 AP5 0.555556 0.8
33 B4P 0.555556 0.8
34 SRA 0.551724 0.802326
35 A3S 0.549451 0.771084
36 AOC 0.545455 0.697674
37 A12 0.544444 0.793103
38 AP2 0.544444 0.793103
39 RAB 0.544304 0.73494
40 ADN 0.544304 0.73494
41 XYA 0.544304 0.73494
42 ADX 0.543478 0.916667
43 AU1 0.543478 0.802326
44 5CD 0.54321 0.682353
45 XAH 0.542857 0.8
46 AMO 0.54 0.835294
47 ADP 0.538462 0.8
48 SLU 0.538462 0.897727
49 ATP 0.537634 0.8
50 SAH 0.536842 0.712644
51 3DH 0.534884 0.678161
52 NB8 0.533981 0.827586
53 5FA 0.531915 0.8
54 AQP 0.531915 0.8
55 GAP 0.53125 0.781609
56 5N5 0.530864 0.714286
57 ADP MG 0.526882 0.75
58 M33 0.526882 0.790698
59 SA8 0.526316 0.663043
60 SAP 0.526316 0.825581
61 AGS 0.526316 0.825581
62 A4D 0.52439 0.73494
63 LAD 0.524272 0.797753
64 50T 0.521277 0.770115
65 ACP 0.521277 0.802326
66 SFG 0.521277 0.697674
67 ADP BEF 0.521277 0.733333
68 BEF ADP 0.521277 0.733333
69 DAL AMP 0.52 0.770115
70 DLL 0.519608 0.790698
71 ME8 0.519231 0.78022
72 TXA 0.519231 0.793103
73 DTA 0.517647 0.709302
74 PRX 0.515789 0.741573
75 APR 0.515789 0.8
76 AR6 0.515789 0.8
77 APC 0.515789 0.793103
78 TAT 0.515464 0.813953
79 ANP 0.515464 0.802326
80 7MD 0.513761 0.820225
81 AD9 0.510417 0.781609
82 RBY 0.510417 0.793103
83 ADP PO3 0.510417 0.776471
84 ADV 0.510417 0.793103
85 0UM 0.509804 0.673913
86 4AD 0.509804 0.825581
87 PAJ 0.509804 0.777778
88 EP4 0.505882 0.644444
89 SAI 0.505155 0.685393
90 ATP MG 0.505155 0.75
91 ATF 0.50505 0.772727
92 00A 0.504854 0.755556
93 FA5 0.504673 0.813953
94 YAP 0.504673 0.804598
95 SMM 0.5 0.680851
96 SAM 0.5 0.684783
97 M2T 0.5 0.666667
98 A7D 0.5 0.72093
99 S7M 0.5 0.684783
100 ACQ 0.5 0.802326
101 ANP MG 0.5 0.764045
102 EEM 0.494949 0.648936
103 MTA 0.494253 0.678161
104 FYA 0.490566 0.790698
105 PTJ 0.490566 0.747253
106 MAP 0.490196 0.784091
107 A22 0.490196 0.790698
108 ADP ALF 0.49 0.725275
109 ALF ADP 0.49 0.725275
110 A3N 0.48913 0.689655
111 YLP 0.486726 0.763441
112 K15 0.485714 0.642105
113 OAD 0.485714 0.802326
114 25A 0.485437 0.77907
115 ADP VO4 0.485149 0.770115
116 PR8 0.481132 0.788889
117 ADQ 0.480769 0.802326
118 A1R 0.480769 0.816092
119 DSH 0.478261 0.696629
120 TYM 0.478261 0.813953
121 1ZZ 0.476636 0.723404
122 3OD 0.476636 0.802326
123 BIS 0.476636 0.755556
124 A3T 0.474227 0.738095
125 YLC 0.474138 0.78022
126 YLB 0.474138 0.763441
127 ZAS 0.472527 0.693182
128 25L 0.472222 0.790698
129 MYR AMP 0.472222 0.705263
130 ADP BMA 0.471698 0.781609
131 AMP DBH 0.468468 0.741573
132 S4M 0.468085 0.663158
133 MAO 0.463158 0.709677
134 A3G 0.462366 0.761905
135 NEC 0.462366 0.674419
136 YLA 0.462185 0.763441
137 7MC 0.461538 0.802198
138 AYB 0.458333 0.755319
139 TAD 0.45614 0.797753
140 IOT 0.453782 0.755319
141 LA8 ALF 3PG 0.452991 0.73913
142 ALF ADP 3PG 0.452991 0.73913
143 LAQ 0.452174 0.76087
144 MHZ 0.44898 0.673684
145 LPA AMP 0.448276 0.741935
146 D3Y 0.447619 0.752941
147 AFH 0.447368 0.777778
148 5AD 0.445783 0.630952
149 3AM 0.445652 0.764706
150 2VA 0.444444 0.72093
151 DND 0.444444 0.793103
152 TXD 0.444444 0.775281
153 NAX 0.444444 0.788889
154 NXX 0.444444 0.793103
155 GTA 0.443478 0.741935
156 KH3 0.443478 0.652632
157 GEK 0.443396 0.727273
158 AF3 ADP 3PG 0.440678 0.73913
159 3NZ 0.440367 0.747126
160 AHZ 0.439655 0.723404
161 COD 0.439024 0.776596
162 G3A 0.438596 0.766667
163 ATP A A A 0.4375 0.767442
164 A5D 0.435644 0.709302
165 AR6 AR6 0.434783 0.758621
166 G5P 0.434783 0.766667
167 BS5 0.434426 0.83871
168 N0B 0.434109 0.763441
169 YLY 0.433071 0.755319
170 A3P 0.43299 0.776471
171 A2P 0.43299 0.764706
172 PA7 0.43299 0.681818
173 UP5 0.432203 0.784091
174 NAI 0.432203 0.775281
175 NAD IBO 0.430894 0.744444
176 BT5 0.424 0.755319
177 AAT 0.423077 0.681319
178 CNA 0.422764 0.813953
179 A4P 0.421488 0.747368
180 2AM 0.419355 0.776471
181 NAD 0.416 0.790698
182 T5A 0.414634 0.763441
183 V3L 0.413462 0.77907
184 4TC 0.413223 0.786517
185 UPA 0.413223 0.795455
186 AP0 0.413223 0.747253
187 2A5 0.411765 0.781609
188 PPS 0.409524 0.894118
189 A3D 0.409449 0.781609
190 ATR 0.407767 0.776471
191 PAP 0.407767 0.788235
192 NAJ PZO 0.40625 0.747253
193 OVE 0.40625 0.790698
194 2SA 0.40566 0.813953
195 A6D 0.405405 0.677419
196 BTX 0.404762 0.763441
197 NAQ 0.40458 0.747253
198 3AD 0.404494 0.722892
199 139 0.403226 0.788889
200 ADJ 0.403226 0.734043
201 DZD 0.401575 0.777778
202 M24 0.4 0.75
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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