Receptor
PDB id Resolution Class Description Source Keywords
1B7Y 2.5 Å EC: 6.1.1.20 PHENYLALANYL TRNA SYNTHETASE COMPLEXED WITH PHENYLALANINYL-A THERMUS THERMOPHILUS ENZYME TRNA SYNTHETASE ALPHA/BETA HOMODIMER LIGASE
Ref.: CRYSTAL STRUCTURES OF PHENYLALANYL-TRNA SYNTHETASE WITH PHENYLALANINE AND A PHENYLALANYL-ADENYLATE ANA J.MOL.BIOL. V. 287 555 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FYA A:1002;
 Valid;
 none;
 submit data
480.412 C19 H25 N6 O7 P c1ccc...
MG A:1001;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B7Y 2.5 Å EC: 6.1.1.20 PHENYLALANYL TRNA SYNTHETASE COMPLEXED WITH PHENYLALANINYL-A THERMUS THERMOPHILUS ENZYME TRNA SYNTHETASE ALPHA/BETA HOMODIMER LIGASE
Ref.: CRYSTAL STRUCTURES OF PHENYLALANYL-TRNA SYNTHETASE WITH PHENYLALANINE AND A PHENYLALANYL-ADENYLATE ANA J.MOL.BIOL. V. 287 555 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1B7Y - FYA C19 H25 N6 O7 P c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1B7Y - FYA C19 H25 N6 O7 P c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1B7Y - FYA C19 H25 N6 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FYA; Similar ligands found: 271
No: Ligand ECFP6 Tc MDL keys Tc
1 FYA 1 1
2 FA5 0.72449 0.945946
3 DLL 0.680412 0.918919
4 A2D 0.666667 0.931507
5 PRX 0.652174 0.906667
6 BA3 0.651685 0.931507
7 AP5 0.644444 0.931507
8 B4P 0.644444 0.931507
9 ADP 0.644444 0.905405
10 APR 0.634409 0.905405
11 AR6 0.634409 0.905405
12 A 0.632184 0.930556
13 AMP 0.632184 0.930556
14 M33 0.630435 0.893333
15 ADX 0.630435 0.817073
16 CA0 0.630435 0.881579
17 5AL 0.625 0.893333
18 YAP 0.625 0.933333
19 ACP 0.623656 0.906667
20 50T 0.623656 0.893333
21 ATP 0.623656 0.905405
22 5FA 0.617021 0.905405
23 AQP 0.617021 0.905405
24 SRP 0.612245 0.92
25 ABM 0.611111 0.905405
26 SAP 0.610526 0.858974
27 AGS 0.610526 0.858974
28 AD9 0.610526 0.881579
29 AMP MG 0.6 0.88
30 AHX 0.598039 0.884615
31 ANP 0.597938 0.881579
32 ACQ 0.597938 0.906667
33 A12 0.597826 0.894737
34 AP2 0.597826 0.894737
35 SRA 0.588889 0.881579
36 AMO 0.588235 0.92
37 LAD 0.586538 0.873418
38 ATF 0.585859 0.87013
39 A22 0.584158 0.918919
40 AU1 0.578947 0.881579
41 25A 0.578431 0.931507
42 ADV 0.57732 0.894737
43 RBY 0.57732 0.894737
44 OAD 0.576923 0.881579
45 A1R 0.572816 0.921053
46 4AD 0.572816 0.907895
47 PAJ 0.572816 0.82716
48 00A 0.567308 0.871795
49 APC 0.56701 0.894737
50 NB8 0.566038 0.884615
51 1ZZ 0.566038 0.829268
52 ME8 0.566038 0.851852
53 TAT 0.565657 0.87013
54 ADP MG 0.5625 0.868421
55 TYM 0.561404 0.945946
56 XAH 0.559633 0.851852
57 ADQ 0.557692 0.906667
58 ADP BEF 0.556701 0.846154
59 BEF ADP 0.556701 0.846154
60 3OD 0.551402 0.881579
61 PTJ 0.551402 0.8375
62 TXA 0.551402 0.87013
63 25L 0.546296 0.918919
64 ADP PO3 0.545455 0.90411
65 YLP 0.54386 0.853659
66 PR8 0.542056 0.886076
67 ATP MG 0.54 0.868421
68 NXX 0.53913 0.894737
69 DND 0.53913 0.894737
70 BIS 0.537037 0.848101
71 SON 0.536082 0.894737
72 GAP 0.534653 0.857143
73 ANP MG 0.533981 0.858974
74 AFH 0.530973 0.873418
75 YLC 0.529915 0.851852
76 YLB 0.529915 0.853659
77 AMP DBH 0.526786 0.881579
78 NAI 0.525862 0.871795
79 ADP ALF 0.524272 0.835443
80 ALF ADP 0.524272 0.835443
81 DAL AMP 0.52381 0.868421
82 MAP 0.52381 0.858974
83 LAQ 0.521739 0.829268
84 IOT 0.521008 0.843373
85 ADP VO4 0.519231 0.893333
86 YLA 0.516667 0.853659
87 AOC 0.515789 0.810811
88 A5D 0.514852 0.8
89 GTA 0.513043 0.829268
90 AYB 0.512397 0.843373
91 ATP A A A 0.508929 0.917808
92 G3A 0.508772 0.860759
93 YSA 0.504425 0.811765
94 7MD 0.504348 0.875
95 G5P 0.504348 0.860759
96 COD 0.504065 0.823529
97 A3P 0.5 0.90411
98 PAP 0.5 0.891892
99 CNA 0.5 0.92
100 NAX 0.5 0.886076
101 TXD 0.5 0.896104
102 TSB 0.495327 0.767442
103 A5A 0.495238 0.776471
104 5AS 0.494949 0.770115
105 RAB 0.494253 0.808219
106 XYA 0.494253 0.808219
107 ADN 0.494253 0.808219
108 NAD 0.491935 0.918919
109 139 0.491803 0.886076
110 T5A 0.491803 0.876543
111 AP0 0.491667 0.860759
112 UPA 0.491667 0.871795
113 ADP BMA 0.490909 0.881579
114 SSA 0.490566 0.790698
115 2A5 0.490196 0.881579
116 UP5 0.487395 0.883117
117 54H 0.485981 0.758621
118 A2R 0.485981 0.893333
119 VMS 0.485981 0.758621
120 PPS 0.485714 0.795181
121 ATR 0.485437 0.878378
122 ZID 0.484615 0.906667
123 YLY 0.484375 0.843373
124 3AM 0.484211 0.890411
125 A3D 0.484127 0.906667
126 5N5 0.483146 0.783784
127 5CA 0.481481 0.790698
128 53H 0.481481 0.75
129 NAE 0.48062 0.883117
130 BTX 0.48 0.853659
131 ADJ 0.479675 0.864198
132 7MC 0.479339 0.853659
133 4TC 0.479339 0.884615
134 AR6 AR6 0.478632 0.905405
135 MYR AMP 0.477876 0.807229
136 A4D 0.477778 0.783784
137 5CD 0.477778 0.794521
138 NAQ 0.476923 0.860759
139 BT5 0.47619 0.843373
140 A4P 0.47541 0.811765
141 N0B 0.473282 0.876543
142 M24 0.472868 0.839506
143 DSZ 0.472727 0.790698
144 LSS 0.472727 0.772727
145 52H 0.472222 0.75
146 WSA 0.471074 0.821429
147 A2P 0.47 0.890411
148 G5A 0.466667 0.790698
149 DZD 0.464567 0.897436
150 EP4 0.462366 0.74359
151 V3L 0.462264 0.905405
152 TAD 0.462185 0.85
153 NAD IBO 0.460317 0.858974
154 GSU 0.460177 0.790698
155 KAA 0.460177 0.764045
156 NSS 0.459459 0.790698
157 LA8 ALF 3PG 0.459016 0.82716
158 AF3 ADP 3PG 0.459016 0.82716
159 ALF ADP 3PG 0.459016 0.82716
160 3DH 0.458333 0.763158
161 M2T 0.457447 0.725
162 DTA 0.457447 0.8
163 ITT 0.456311 0.853333
164 NVA LMS 0.455357 0.752809
165 MTA 0.452632 0.763158
166 NDE 0.452555 0.894737
167 SFG 0.451923 0.786667
168 LEU LMS 0.451327 0.752809
169 F2N 0.447368 0.825581
170 AHZ 0.446281 0.785714
171 NDC 0.446043 0.884615
172 0WD 0.445312 0.860759
173 G A A A 0.445312 0.8375
174 OVE 0.444444 0.844156
175 2AM 0.443299 0.878378
176 LPA AMP 0.442623 0.807229
177 D3Y 0.441441 0.826667
178 NA7 0.438596 0.92
179 SMM 0.436364 0.717647
180 FB0 0.435714 0.795455
181 A3N 0.435644 0.753247
182 IMO 0.435644 0.864865
183 6IA 0.435185 0.85
184 NAJ PZO 0.435115 0.8375
185 P5A 0.434783 0.775281
186 3NZ 0.434783 0.818182
187 ZAS 0.434343 0.779221
188 4TA 0.434109 0.864198
189 EAD 0.433824 0.8625
190 NAJ PYZ 0.432836 0.839506
191 A3S 0.432692 0.824324
192 ETB 0.431818 0.802326
193 DCA 0.431818 0.813953
194 S4M 0.431373 0.717647
195 6AD 0.431193 0.82716
196 FAQ 0.430556 0.816092
197 SA8 0.429907 0.740741
198 ARU 0.429825 0.783133
199 FDA 0.429577 0.823529
200 MHZ 0.428571 0.75
201 2SA 0.427273 0.894737
202 MAO 0.427184 0.792683
203 6FA 0.426573 0.853659
204 NJP 0.426357 0.883117
205 6C6 0.425926 0.92
206 SAI 0.425926 0.769231
207 SAH 0.425926 0.779221
208 FA9 0.425806 0.876543
209 DSH 0.425743 0.782051
210 6K6 0.424779 0.891892
211 A3T 0.424528 0.786667
212 DAT 0.424528 0.893333
213 S7M 0.423423 0.722892
214 DTP 0.422018 0.893333
215 SAM 0.422018 0.722892
216 NDP 0.421875 0.860759
217 P1H 0.421429 0.841463
218 FAD 0.42069 0.864198
219 SFD 0.42069 0.744681
220 FAS 0.42069 0.864198
221 ACO 0.42029 0.786517
222 AMP NAD 0.419118 0.87013
223 A7D 0.419048 0.789474
224 FNK 0.418919 0.816092
225 EEM 0.418182 0.722892
226 N6P 0.417391 0.902778
227 CAO 0.416058 0.786517
228 COS 0.416058 0.795455
229 COA 0.414815 0.813953
230 AV2 0.414414 0.831169
231 BYC 0.413793 0.816092
232 PO4 PO4 A A A A PO4 0.413793 0.890411
233 A A A 0.413793 0.918919
234 A6D 0.413793 0.73494
235 V1N 0.413223 0.931507
236 AVV 0.412281 0.884615
237 NEC 0.411765 0.714286
238 DA 0.411765 0.917808
239 D5M 0.411765 0.917808
240 A3G 0.411765 0.813333
241 3AT 0.409091 0.905405
242 0UM 0.408696 0.753086
243 CO6 0.408451 0.795455
244 FAY 0.406667 0.875
245 5AD 0.406593 0.736111
246 TAP 0.405797 0.871795
247 AMX 0.405797 0.823529
248 30N 0.405797 0.744681
249 Z5A 0.405797 0.811765
250 2MC 0.405594 0.76087
251 AAT 0.405405 0.7625
252 ODP 0.40458 0.85
253 FYN 0.404255 0.813953
254 COW 0.40411 0.806818
255 CA8 0.40411 0.739583
256 RFL 0.403974 0.833333
257 GGZ 0.403509 0.771084
258 SCO 0.402878 0.813953
259 CMX 0.402878 0.813953
260 3HC 0.402778 0.804598
261 101 0.401961 0.891892
262 PGS 0.401869 0.802469
263 OXK 0.401408 0.795455
264 COK 0.401408 0.795455
265 SOP 0.401408 0.795455
266 4CA 0.401361 0.806818
267 FAM 0.4 0.795455
268 FCX 0.4 0.786517
269 NPW 0.4 0.875
270 GEK 0.4 0.75
271 0FQ 0.4 0.816092
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B7Y; Ligand: FYA; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1b7y.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3A5Y KAA 0.000000001631 0.64669
2 3A5Y KAA 0.000000001532 0.63948
3 3E9I XAH 0.000000007204 0.6369
4 3E9I XAH 0.000000008437 0.63414
5 4CS4 AXZ 0.00000005592 0.6278
6 4CS4 ANP 0.00000003394 0.62661
7 3A5Z KAA 0.0000000204 0.61877
8 3A5Z KAA 0.00000002028 0.61129
9 1E1O LYS 0.00000009802 0.58426
10 3NEM AMO 0.0000001141 0.58166
11 1G51 AMO 0.0000001599 0.57829
12 4H2X G5A 0.000002054 0.567
13 2XGT NSS 0.0000005222 0.55788
14 2ZTG A5A 0.000005479 0.55448
15 12AS AMP 0.0000007391 0.55189
16 3HXU A5A 0.000002171 0.54744
17 3QO8 SSA 0.00001304 0.54375
18 1X54 4AD 0.0000009437 0.54053
19 1SES AHX 0.00002807 0.52834
20 3G1Z AMP 0.0000000577 0.5029
21 4H2V AMP 0.000004691 0.49456
22 3MF2 AMP 0.000007756 0.49263
23 3REU ATP 0.000001979 0.48924
24 2J3M ATP 0.00001539 0.48336
25 2CJ9 SSA 0.000006202 0.48178
26 2J3M PRI 0.0000256 0.48015
27 2I4O ATP 0.000000754 0.46817
28 1SES AMP 0.001761 0.46455
29 4HWS 1B3 0.0001099 0.4638
30 2I4O ATP 0.000001436 0.46099
31 3UH0 TSB 0.0001022 0.45702
32 3BJU ATP 0.00001172 0.44959
33 1WLE SRP 0.00006317 0.44957
34 3NEM ATP 0.000004666 0.44813
35 3BJU ATP 0.00001395 0.44734
36 3BJU ATP 0.00001395 0.44734
37 3CV2 COA 0.00618 0.44475
38 3CV2 COA 0.006323 0.44434
39 3IAL PR8 0.0002991 0.43675
40 4H2W AMP 0.00005488 0.43185
41 2CJA ATP 0.00008316 0.42815
42 3E7S AT2 0.02081 0.42225
43 3ZJX BOG 0.01655 0.42164
44 2V0U FMN 0.004042 0.42084
45 4E4N 0NL 0.005413 0.41875
46 3A7R LAQ 0.003477 0.41655
47 3KYG 5GP 5GP 0.007287 0.41649
48 2PR5 FMN 0.005259 0.41576
49 2PR5 FMN 0.005259 0.41576
50 3P7N FMN 0.005774 0.41395
51 2E5A LAQ 0.002419 0.41379
52 2WKQ FMN 0.006062 0.41301
53 2XG5 EC5 0.02581 0.41158
54 2XG5 EC2 0.02581 0.41158
55 4E4N 0NL 0.007354 0.40927
56 1JQN DCO 0.01587 0.40784
57 4HIA FMN 0.00729 0.40215
58 2GMM MAN MAN 0.04785 0.40185
59 3KYG 5GP 5GP 0.01106 0.40138
60 1TV5 ORO 0.03905 0.40017
61 1TV5 ORO 0.03905 0.40017
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