Receptor
PDB id Resolution Class Description Source Keywords
3N2Y 2.49 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF TYROSYL-TRNA SYNTHETASE COMPLEXED WITH TETRAZOLYL)-PHENYLALANINE METHANOCALDOCOCCUS JANNASCHII AMINOACYL-TRNA SYNTHETASE PHOTOCLICK CHEMISTRY P-(2-TETRAZPHENYLALANINE LIGASE
Ref.: A BIOSYNTHETIC ROUTE TO PHOTOCLICK CHEMISTRY ON PRO J.AM.CHEM.SOC. V. 132 14812 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TEF A:315;
B:315;
 Valid;
Valid;
 none;
none;
 submit data
233.227 C10 H11 N5 O2 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N5U 1.6 Å EC: 6.1.1.1 STRUCTURE OF P-BORONOPHENYLALANYL TRNA SYNTHETASE IN COMPLEX BORONOPHENYLALANINE AND ADENOSINE MONOPHOSPHATE METHANOCALDOCOCCUS JANNASCHII (STRAIN 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) AMINOACYLATION LIGASE NON-NATURAL AMINO ACID SYNTHETIC BI
Ref.: STRUCTURAL BASIS FOR THE SPECIFIC COTRANSLATIONAL INCORPORATION OF P-BORONOPHENYLALANINE INTO BIOSYNT PROTEINS. BIOCHEMISTRY V. 57 2597 2018
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
2 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
3 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
4 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
5 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
6 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
7 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
8 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
9 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
10 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
11 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
12 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
13 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
14 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
15 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
16 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
17 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
18 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
19 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
20 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
21 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
15 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
16 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
17 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
18 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
19 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
20 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
21 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
22 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2CYB - TYR C9 H11 N O3 c1cc(ccc1C....
2 4NX2 - 2LT C9 H9 Cl2 N O3 c1c(cc(c(c....
3 3QE4 - 4CF C10 H10 N2 O2 c1cc(ccc1C....
4 4NDA - NIY C9 H10 N2 O5 c1cc(c(cc1....
5 3D6V - TFQ C11 H12 F3 N O2 c1cc(ccc1C....
6 2AG6 - 4BF C9 H10 Br N O2 c1cc(ccc1C....
7 3D6U - T11 C11 H12 F3 N3 O2 c1cc(ccc1C....
8 4PBT - 2LQ C18 H24 N2 O3 c1cc(ccc1C....
9 5N5U - AMP C10 H14 N5 O7 P c1nc(c2c(n....
10 2HGZ - PBF C16 H15 N O3 c1ccc(cc1)....
11 4PBR - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
12 5L7P - BUU C16 H16 N2 O6 c1ccc(c(c1....
13 2PXH - BP5 C13 H13 N3 O2 c1ccnc(c1)....
14 5NSF - 96Z C13 H15 N O2 C1C=CC2=CC....
15 3N2Y - TEF C10 H11 N5 O2 c1cc(ccc1C....
16 6WRN - NIY C9 H10 N2 O5 c1cc(c(cc1....
17 1ZH6 - 4AF C11 H13 N O3 CC(=O)c1cc....
18 4PBS - 2L7 C13 H17 Br N2 O3 CC(C)(C(=O....
19 6WRK - NIY C9 H10 N2 O5 c1cc(c(cc1....
20 1ZH0 - NAL C13 H13 N O2 c1ccc2cc(c....
21 6WRQ - NIY C9 H10 N2 O5 c1cc(c(cc1....
22 6WRT - NIY C9 H10 N2 O5 c1cc(c(cc1....
23 2CYC - TYR C9 H11 N O3 c1cc(ccc1C....
24 1Q11 - TYE C9 H13 N O2 c1cc(ccc1C....
25 5THH - TYR C9 H11 N O3 c1cc(ccc1C....
26 3VGJ - TYR AMP n/a n/a
27 2J5B - TYE C9 H13 N O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TEF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TEF 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TEF; Similar ligands found: 251
No: Ligand Similarity coefficient
1 BP5 0.9634
2 D26 0.9391
3 4AF 0.9321
4 CT0 0.9320
5 7N8 0.9316
6 D25 0.9273
7 C0V 0.9252
8 PTR 0.9248
9 1Q1 0.9201
10 J1K 0.9201
11 MKN 0.9191
12 3K1 0.9190
13 1OT 0.9187
14 PPN 0.9177
15 MI2 0.9160
16 124 0.9153
17 245 0.9141
18 1EB 0.9140
19 6DH 0.9138
20 RPN 0.9127
21 4FC 0.9122
22 120 0.9121
23 20P 0.9119
24 2L7 0.9107
25 ZTW 0.9104
26 1Q2 0.9103
27 BMZ 0.9096
28 122 0.9096
29 CR4 0.9096
30 4CF 0.9096
31 GJG 0.9095
32 4ZW 0.9092
33 CIU 0.9086
34 J2N 0.9082
35 S45 0.9080
36 HDI 0.9076
37 G2V 0.9072
38 NPX 0.9070
39 SYD 0.9060
40 121 0.9059
41 F91 0.9058
42 2L1 0.9058
43 QTD 0.9053
44 J84 0.9051
45 1R5 0.9048
46 BSU 0.9045
47 BFL 0.9043
48 22M 0.9034
49 7KE 0.9023
50 FTK 0.9016
51 M25 0.9016
52 Y27 0.9015
53 SJR 0.9015
54 2OX 0.9010
55 PB2 0.9001
56 NNF 0.8996
57 OLU 0.8996
58 L15 0.8994
59 NVS 0.8993
60 801 0.8991
61 AD6 0.8990
62 20N 0.8989
63 7ZO 0.8985
64 LC1 0.8984
65 90G 0.8977
66 NK5 0.8975
67 7EH 0.8974
68 14N 0.8969
69 RF2 0.8967
70 8V8 0.8966
71 JVB 0.8964
72 M28 0.8963
73 397 0.8958
74 HPK 0.8950
75 K3T 0.8949
76 B15 0.8939
77 9JH 0.8938
78 REG 0.8937
79 3G3 0.8937
80 4CN 0.8936
81 35K 0.8936
82 135 0.8932
83 5TT 0.8932
84 5R9 0.8927
85 EUH 0.8927
86 LZ4 0.8925
87 47X 0.8924
88 L02 0.8924
89 UN3 0.8923
90 NAL 0.8920
91 J3B 0.8919
92 TFQ 0.8916
93 0LA 0.8909
94 39R 0.8909
95 0UL 0.8904
96 NPS 0.8894
97 521 0.8893
98 4NP 0.8891
99 AJ1 0.8887
100 WCU 0.8885
101 613 0.8881
102 4VC 0.8879
103 U55 0.8877
104 4UM 0.8877
105 BXS 0.8876
106 856 0.8875
107 6P3 0.8871
108 EZL 0.8871
109 0QA 0.8870
110 52F 0.8869
111 JVD 0.8869
112 ESJ 0.8866
113 FCW 0.8859
114 HPX 0.8857
115 PIQ 0.8856
116 M5A 0.8855
117 EEK 0.8849
118 TID 0.8847
119 4UE 0.8847
120 K4T 0.8841
121 1CE 0.8836
122 8CC 0.8834
123 N4E 0.8833
124 QTK 0.8832
125 0MB 0.8830
126 109 0.8829
127 FZ0 0.8828
128 VFJ 0.8828
129 ZUF 0.8826
130 WDW 0.8826
131 5WK 0.8824
132 WA1 0.8815
133 EES 0.8812
134 YZ9 0.8805
135 S0A 0.8803
136 GHQ 0.8794
137 A8D 0.8793
138 1FE 0.8792
139 K0G 0.8791
140 HMO 0.8787
141 GJW 0.8787
142 27K 0.8786
143 6DQ 0.8784
144 68C 0.8781
145 8EU 0.8778
146 G1L 0.8776
147 KLS 0.8774
148 F02 0.8774
149 GEN 0.8773
150 Z25 0.8768
151 TFX 0.8768
152 M29 0.8766
153 AP6 0.8762
154 RKY 0.8759
155 D64 0.8759
156 0DF 0.8759
157 Z3R 0.8758
158 HAU 0.8758
159 7EL 0.8756
160 A11 0.8754
161 AT2 0.8750
162 IXG 0.8749
163 AJG 0.8743
164 LWA 0.8742
165 BX4 0.8740
166 KW7 0.8740
167 9EG 0.8738
168 LIG 0.8733
169 EYJ 0.8732
170 6H2 0.8732
171 E6Q 0.8724
172 NIF 0.8724
173 A5K 0.8724
174 T1N 0.8723
175 Q8D 0.8722
176 RYJ 0.8721
177 LEG 0.8719
178 72D 0.8716
179 C5F 0.8716
180 7FU 0.8714
181 EYY 0.8712
182 3CX 0.8710
183 PQS 0.8709
184 JON 0.8709
185 4DE 0.8708
186 1HP 0.8707
187 9NB 0.8705
188 F6R 0.8703
189 2JP 0.8701
190 HPZ 0.8698
191 HTK 0.8697
192 68B 0.8696
193 2P3 0.8692
194 1V6 0.8692
195 J2P 0.8691
196 C0E 0.8689
197 H50 0.8688
198 T11 0.8685
199 5EZ 0.8685
200 JW2 0.8683
201 250 0.8681
202 1AJ 0.8677
203 KU1 0.8675
204 1A5 0.8674
205 2JX 0.8671
206 P7V 0.8664
207 A6W 0.8661
208 JA5 0.8657
209 S0J 0.8651
210 K97 0.8650
211 LIT 0.8646
212 0OK 0.8643
213 H75 0.8642
214 NKI 0.8637
215 EP1 0.8630
216 KWV 0.8630
217 4Z0 0.8629
218 EPE 0.8625
219 SNJ 0.8625
220 A05 0.8622
221 PMM 0.8621
222 L4K 0.8615
223 1V4 0.8610
224 1V3 0.8610
225 FLP 0.8606
226 0ON 0.8603
227 EZ1 0.8602
228 OA4 0.8598
229 HHB 0.8595
230 BIH 0.8591
231 1PB 0.8587
232 A98 0.8586
233 0HY 0.8586
234 7G0 0.8585
235 N9M 0.8585
236 5XM 0.8575
237 MQR 0.8572
238 FQY 0.8568
239 OSY 0.8567
240 40N 0.8566
241 FNT 0.8558
242 1OU 0.8558
243 A6Z 0.8556
244 VGV 0.8554
245 RYY 0.8554
246 SJK 0.8540
247 JL7 0.8540
248 FYR 0.8535
249 5M2 0.8532
250 651 0.8531
251 M4N 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N5U; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5n5u.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5N5U; Ligand: AMP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5n5u.bio1) has 50 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5n5u.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5N5U; Ligand: 7N8; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5n5u.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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