Receptor
PDB id Resolution Class Description Source Keywords
2V0C 1.85 Å EC: 6.1.1.4 LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE IN THE S YNTHETIC SITE AND AN ADDUCT OF AMP WITH 5-FLUORO-1,3- DI HYDRO-1-HYDROXY-2,1-BENZOXABOROLE (AN2690) IN THE EDI TING SIT THERMUS THERMOPHILUS LIGASE NUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS CLSS I AMINOACYL- TRNA SYNTHETASE ATP + L-LEUCINE + TRNA (LEU) GIVES AMP + PPI + L-LEUCYL-TRNA(LEU) AMINOACYL-TRNA SYNTHETASE ZINC ATP-BINDING METAL-BINDING
Ref.: AN ANTIFUNGAL AGENT INHIBITS AN AMINOACYL-TRNA SYNTHETASE BY TRAPPING TRNA IN THE EDITING SITE. SCIENCE V. 316 1759 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANZ A:1817;
Valid;
none;
submit data
480.129 C17 H17 B F N5 O8 P [B@@-...
LEU LMS A:1501;
Valid;
none;
submit data
460.492 n/a S(=O)...
SO4 A:1818;
A:1819;
A:1820;
A:1821;
A:1822;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1815;
A:1816;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V0C 1.85 Å EC: 6.1.1.4 LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE IN THE S YNTHETIC SITE AND AN ADDUCT OF AMP WITH 5-FLUORO-1,3- DI HYDRO-1-HYDROXY-2,1-BENZOXABOROLE (AN2690) IN THE EDI TING SIT THERMUS THERMOPHILUS LIGASE NUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS CLSS I AMINOACYL- TRNA SYNTHETASE ATP + L-LEUCINE + TRNA (LEU) GIVES AMP + PPI + L-LEUCYL-TRNA(LEU) AMINOACYL-TRNA SYNTHETASE ZINC ATP-BINDING METAL-BINDING
Ref.: AN ANTIFUNGAL AGENT INHIBITS AN AMINOACYL-TRNA SYNTHETASE BY TRAPPING TRNA IN THE EDITING SITE. SCIENCE V. 316 1759 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1OBC - NVA 2AD n/a n/a
2 1H3N - LEU LMS n/a n/a
3 2V0C - LEU LMS n/a n/a
4 1OBH - NVA LMS n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1OBC - NVA 2AD n/a n/a
2 1H3N - LEU LMS n/a n/a
3 2V0C - LEU LMS n/a n/a
4 1OBH - NVA LMS n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1OBC - NVA 2AD n/a n/a
2 1H3N - LEU LMS n/a n/a
3 2V0C - LEU LMS n/a n/a
4 1OBH - NVA LMS n/a n/a
5 6Q8B - L3U C16 H26 N4 O9 S CC(C)C[C@@....
6 6Q8A - HQ5 C15 H25 N5 O8 S CC(C)C[C@@....
7 6Q8C - LSU C15 H24 N4 O9 S CC(C)C[C@@....
8 6Q89 - LSS C16 H25 N7 O7 S CC(C)C[C@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ANZ; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 ANZ 1 1
2 ZZB 0.711712 0.936709
3 WMP 0.649573 0.945946
4 7D5 0.489796 0.7875
5 A3P 0.480769 0.820513
6 AMP 0.475248 0.820513
7 A 0.475248 0.820513
8 A2H 0.46875 0.851852
9 A52 0.464567 0.825
10 A2P 0.45283 0.831169
11 TM1 0.45 0.77907
12 38Y 0.44697 0.878049
13 AV2 0.438596 0.846154
14 7D3 0.429907 0.768293
15 PAP 0.428571 0.810127
16 D5M 0.424528 0.7875
17 DA 0.424528 0.7875
18 3AM 0.423077 0.807692
19 ADP 0.422018 0.8
20 J4G 0.421488 0.761905
21 45A 0.420561 0.777778
22 ABM 0.420561 0.777778
23 A2D 0.420561 0.8
24 APC 0.419643 0.771084
25 PPS 0.417391 0.727273
26 LQJ 0.416 0.822785
27 8LQ 0.415254 0.75
28 GGZ 0.415254 0.744186
29 7D4 0.414414 0.768293
30 CA0 0.414414 0.759036
31 2AM 0.413462 0.820513
32 A12 0.412844 0.771084
33 BA3 0.412844 0.8
34 AP2 0.412844 0.771084
35 9SN 0.41129 0.851852
36 HEJ 0.410714 0.8
37 KG4 0.410714 0.759036
38 ATP 0.410714 0.8
39 B5V 0.409836 0.792683
40 AP5 0.409091 0.8
41 B4P 0.409091 0.8
42 V3L 0.408696 0.8
43 B5M 0.408 0.783133
44 5FA 0.40708 0.8
45 AQP 0.40708 0.8
46 2A5 0.40708 0.759036
47 SON 0.405405 0.771084
48 AN2 0.405405 0.790123
49 ADP MG 0.405405 0.797468
50 AT4 0.405405 0.771084
51 5AL 0.405172 0.768293
52 ATR 0.403509 0.820513
53 SRA 0.401869 0.780488
54 M33 0.401786 0.768293
55 ADX 0.401786 0.707865
56 AU1 0.401786 0.780488
57 ATF 0.401709 0.8375
58 8QN 0.4 0.768293
59 25A 0.4 0.822785
60 OOB 0.4 0.790123
Ligand no: 2; Ligand: LEU LMS; Similar ligands found: 250
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU LMS 1 1
2 NVA LMS 0.808989 0.954545
3 NSS 0.797753 0.942529
4 LSS 0.797753 0.988372
5 A5A 0.781609 0.930233
6 54H 0.764045 0.953488
7 VMS 0.764045 0.953488
8 TSB 0.755556 0.91954
9 52H 0.744444 0.942529
10 53H 0.736264 0.942529
11 SSA 0.733333 0.920455
12 G5A 0.727273 0.920455
13 5CA 0.717391 0.920455
14 DSZ 0.702128 0.920455
15 KAA 0.680412 0.89011
16 GSU 0.680412 0.920455
17 5AS 0.678161 0.877778
18 YSA 0.647059 0.920455
19 8X1 0.645833 0.89011
20 8PZ 0.621359 0.920455
21 P5A 0.613861 0.880435
22 LMS 0.609195 0.906977
23 WSA 0.6 0.931035
24 B1U 0.584906 0.851064
25 4YB 0.577982 0.9
26 649 0.571429 0.880435
27 8Q2 0.566372 0.89011
28 5AL 0.555556 0.784091
29 45A 0.554348 0.752809
30 ABM 0.554348 0.752809
31 DAL AMP 0.54902 0.784091
32 SON 0.547368 0.766667
33 A 0.538462 0.75
34 AMP 0.538462 0.75
35 A2D 0.537634 0.752809
36 3DH 0.533333 0.674157
37 8LH 0.529412 0.786517
38 9ZD 0.528846 0.788889
39 9ZA 0.528846 0.788889
40 BA3 0.526316 0.752809
41 M33 0.525773 0.764045
42 CA0 0.525773 0.755556
43 4AD 0.52381 0.797753
44 AP5 0.520833 0.752809
45 B4P 0.520833 0.752809
46 KG4 0.520408 0.755556
47 8LQ 0.519231 0.806818
48 AHX 0.518868 0.78022
49 TXA 0.518519 0.766667
50 SRA 0.516129 0.775281
51 PRX 0.515152 0.755556
52 GAP 0.514852 0.755556
53 8QN 0.514286 0.784091
54 48N 0.513043 0.76087
55 AOC 0.510638 0.674157
56 AP2 0.510417 0.747253
57 A12 0.510417 0.747253
58 AU1 0.510204 0.755556
59 ADX 0.510204 0.863636
60 8LE 0.509804 0.797753
61 PAJ 0.509434 0.791209
62 ADN 0.505882 0.670455
63 XYA 0.505882 0.670455
64 RAB 0.505882 0.670455
65 5CD 0.505747 0.659091
66 ADP 0.505155 0.752809
67 HEJ 0.50505 0.752809
68 50T 0.50505 0.725275
69 ATP 0.50505 0.752809
70 5X8 0.50505 0.704545
71 9K8 0.504587 0.755102
72 ADP MG 0.5 0.770115
73 AR6 0.5 0.752809
74 DTA 0.5 0.685393
75 AN2 0.5 0.764045
76 AQP 0.5 0.752809
77 SRP 0.5 0.786517
78 5FA 0.5 0.752809
79 SLU 0.5 0.868132
80 APR 0.5 0.752809
81 AT4 0.5 0.766667
82 AGS 0.49505 0.777778
83 SAP 0.49505 0.777778
84 AD9 0.49505 0.736264
85 5N5 0.494253 0.651685
86 NB8 0.490909 0.78022
87 PTJ 0.490909 0.8
88 ACP 0.49 0.755556
89 EP4 0.488889 0.696629
90 A4D 0.488636 0.670455
91 ARG AMP 0.486957 0.729167
92 XAH 0.486726 0.755319
93 OAD 0.486239 0.775281
94 5SV 0.485981 0.723404
95 ANP 0.485437 0.755556
96 APC 0.485149 0.747253
97 M2T 0.483516 0.738636
98 TYR AMP 0.482456 0.777778
99 AMO 0.481481 0.786517
100 ADP PO3 0.480392 0.770115
101 ADV 0.480392 0.747253
102 SA8 0.480392 0.677419
103 RBY 0.480392 0.747253
104 APC MG 0.480392 0.752809
105 ATP MG 0.480392 0.770115
106 NEC 0.479167 0.633333
107 MTA 0.478261 0.693182
108 3OD 0.477477 0.775281
109 ME8 0.477477 0.793478
110 1ZZ 0.477477 0.736842
111 DLL 0.477064 0.764045
112 A22 0.476636 0.744444
113 H1Q 0.475248 0.761364
114 MYR AMP 0.473214 0.736842
115 9X8 0.472727 0.777778
116 3UK 0.472727 0.755556
117 OOB 0.472222 0.764045
118 ADP VO4 0.471698 0.764045
119 VO4 ADP 0.471698 0.764045
120 S7M 0.471698 0.698925
121 TAT 0.471154 0.766667
122 ACQ 0.471154 0.755556
123 T99 0.471154 0.766667
124 6RE 0.46875 0.666667
125 WAQ 0.468468 0.75
126 LAD 0.468468 0.752688
127 ADQ 0.46789 0.736264
128 HQG 0.46729 0.744444
129 B5M 0.464912 0.758242
130 SXZ 0.464286 0.736264
131 00A 0.463636 0.731183
132 MAP 0.462963 0.73913
133 ADP ALF 0.462264 0.72043
134 ATF 0.462264 0.728261
135 ALF ADP 0.462264 0.72043
136 YLP 0.462185 0.739583
137 7MD 0.461538 0.755319
138 SAH 0.461538 0.688889
139 SAI 0.461538 0.663043
140 SFG 0.460784 0.674157
141 A3T 0.460784 0.693182
142 ADP BMA 0.459459 0.736264
143 A3N 0.459184 0.630435
144 J7C 0.459184 0.655914
145 25A 0.458716 0.752809
146 GEK 0.458716 0.722222
147 6YZ 0.457944 0.755556
148 SMM 0.457944 0.731183
149 DQV 0.457627 0.764045
150 SAM 0.457143 0.717391
151 9SN 0.45614 0.723404
152 PR8 0.455357 0.744681
153 B5V 0.455357 0.747253
154 OMR 0.454545 0.729167
155 TXE 0.454545 0.731183
156 GJV 0.454545 0.659574
157 A3R 0.454545 0.75
158 0UM 0.454545 0.670213
159 S4M 0.454545 0.677083
160 A1R 0.454545 0.75
161 7C5 0.452991 0.677419
162 EEM 0.45283 0.680851
163 COD 0.452381 0.789474
164 B5Y 0.452174 0.758242
165 FA5 0.452174 0.786517
166 YAP 0.452174 0.777778
167 NVA 2AD 0.451923 0.722222
168 FYA 0.451327 0.764045
169 MHZ 0.45098 0.670103
170 7MC 0.45082 0.757895
171 AP0 0.45082 0.723404
172 YLC 0.45082 0.755319
173 YLB 0.45082 0.757895
174 MAO 0.45 0.723404
175 A3G 0.44898 0.696629
176 DSH 0.44898 0.655914
177 25L 0.447368 0.744444
178 K15 0.446429 0.65625
179 NAI 0.446281 0.731183
180 OZV 0.445455 0.752809
181 TAD 0.445378 0.752688
182 GTA 0.445378 0.736842
183 F2R 0.444444 0.721649
184 AMP DBH 0.444444 0.717391
185 ZAS 0.443299 0.688889
186 A3S 0.441176 0.704545
187 A7D 0.441176 0.677778
188 JB6 0.438596 0.769231
189 BIS 0.438596 0.712766
190 KOY 0.438017 0.681319
191 GA7 0.436975 0.766667
192 CNA 0.436508 0.786517
193 AYB 0.436508 0.75
194 DND 0.434426 0.766667
195 TXD 0.434426 0.731183
196 NXX 0.434426 0.766667
197 4UW 0.434426 0.734043
198 6V0 0.434426 0.723404
199 NAX 0.434426 0.744681
200 SO8 0.433962 0.707865
201 2VA 0.432692 0.715909
202 4UV 0.432203 0.73913
203 5AD 0.431818 0.627907
204 AF3 ADP 3PG 0.430894 0.734043
205 TYM 0.430894 0.786517
206 A A 0.429825 0.752809
207 LAQ 0.429752 0.736842
208 AHZ 0.429752 0.736842
209 LPA AMP 0.42623 0.736842
210 EO7 0.425743 0.866667
211 4UU 0.425 0.73913
212 AFH 0.425 0.715789
213 62X 0.424779 0.677083
214 A5D 0.424528 0.685393
215 80F 0.423077 0.739583
216 UP5 0.422764 0.73913
217 HY8 0.422764 0.645833
218 IOT 0.420635 0.714286
219 VRT 0.420561 0.711111
220 N5O 0.42 0.666667
221 NAJ PZO 0.419847 0.741935
222 3AM 0.418367 0.719101
223 NAQ 0.41791 0.78022
224 J4G 0.417391 0.777778
225 YLA 0.417323 0.721649
226 6IA 0.416667 0.771739
227 G3A 0.416667 0.723404
228 594 0.416667 0.808081
229 ATP A A A 0.415254 0.761364
230 ATP A 0.415254 0.761364
231 G5P 0.413223 0.723404
232 AR6 AR6 0.413223 0.752809
233 A4P 0.412698 0.69
234 N5A 0.411765 0.644444
235 6MZ 0.411765 0.741573
236 KH3 0.409836 0.649485
237 A2P 0.407767 0.738636
238 A3P 0.407767 0.75
239 NAD 0.407692 0.784091
240 NAJ PYZ 0.407407 0.71134
241 T5A 0.40625 0.739583
242 139 0.40625 0.726316
243 3NZ 0.405172 0.703297
244 UPA 0.404762 0.731183
245 4TC 0.404762 0.741935
246 N0B 0.404412 0.721649
247 YLY 0.402985 0.75
248 A3D 0.401515 0.795455
249 FB0 0.401408 0.73
250 AAT 0.4 0.642105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V0C; Ligand: ANZ; 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: 2v0c.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2V0C; Ligand: LEU LMS; 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: 2v0c.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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