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 7 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 7 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 (4)
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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ANZ; Similar ligands found: 54
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 DA 0.424528 0.7875
17 D5M 0.424528 0.7875
18 3AM 0.423077 0.807692
19 ADP 0.422018 0.8
20 A2D 0.420561 0.8
21 ABM 0.420561 0.777778
22 APC 0.419643 0.771084
23 PPS 0.417391 0.727273
24 GGZ 0.415254 0.744186
25 CA0 0.414414 0.759036
26 7D4 0.414414 0.768293
27 2AM 0.413462 0.820513
28 BA3 0.412844 0.8
29 AP2 0.412844 0.771084
30 A12 0.412844 0.771084
31 9SN 0.41129 0.851852
32 ATP 0.410714 0.8
33 HEJ 0.410714 0.8
34 B5V 0.409836 0.792683
35 AP5 0.409091 0.8
36 B4P 0.409091 0.8
37 V3L 0.408696 0.8
38 B5M 0.408 0.783133
39 2A5 0.40708 0.759036
40 AQP 0.40708 0.8
41 5FA 0.40708 0.8
42 AN2 0.405405 0.790123
43 SON 0.405405 0.771084
44 AT4 0.405405 0.771084
45 5AL 0.405172 0.768293
46 ATR 0.403509 0.820513
47 SRA 0.401869 0.780488
48 ADX 0.401786 0.707865
49 M33 0.401786 0.768293
50 AU1 0.401786 0.780488
51 ATF 0.401709 0.8375
52 OOB 0.4 0.790123
53 8QN 0.4 0.768293
54 25A 0.4 0.822785
Ligand no: 2; Ligand: LEU LMS; Similar ligands found: 231
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 VMS 0.764045 0.953488
7 54H 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 GSU 0.680412 0.920455
16 KAA 0.680412 0.89011
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 4YB 0.577982 0.9
25 649 0.571429 0.880435
26 8Q2 0.566372 0.89011
27 5AL 0.555556 0.784091
28 ABM 0.554348 0.752809
29 DAL AMP 0.54902 0.784091
30 SON 0.547368 0.766667
31 AMP 0.538462 0.75
32 A 0.538462 0.75
33 A2D 0.537634 0.752809
34 3DH 0.533333 0.674157
35 9ZD 0.528846 0.788889
36 9ZA 0.528846 0.788889
37 BA3 0.526316 0.752809
38 M33 0.525773 0.764045
39 CA0 0.525773 0.755556
40 4AD 0.52381 0.797753
41 AP5 0.520833 0.752809
42 B4P 0.520833 0.752809
43 AHX 0.518868 0.78022
44 TXA 0.518519 0.766667
45 SRA 0.516129 0.775281
46 PRX 0.515152 0.755556
47 GAP 0.514852 0.755556
48 8QN 0.514286 0.784091
49 48N 0.513043 0.76087
50 AOC 0.510638 0.674157
51 AP2 0.510417 0.747253
52 A12 0.510417 0.747253
53 AU1 0.510204 0.755556
54 ADX 0.510204 0.863636
55 PAJ 0.509434 0.791209
56 RAB 0.505882 0.670455
57 ADN 0.505882 0.670455
58 XYA 0.505882 0.670455
59 5CD 0.505747 0.659091
60 ADP 0.505155 0.752809
61 50T 0.50505 0.725275
62 HEJ 0.50505 0.752809
63 5X8 0.50505 0.704545
64 ATP 0.50505 0.752809
65 9K8 0.504587 0.755102
66 SLU 0.5 0.868132
67 5FA 0.5 0.752809
68 DTA 0.5 0.685393
69 AR6 0.5 0.752809
70 AT4 0.5 0.766667
71 AN2 0.5 0.764045
72 AQP 0.5 0.752809
73 APR 0.5 0.752809
74 SRP 0.5 0.786517
75 AD9 0.49505 0.736264
76 SAP 0.49505 0.777778
77 AGS 0.49505 0.777778
78 5N5 0.494253 0.651685
79 NB8 0.490909 0.78022
80 PTJ 0.490909 0.8
81 ACP 0.49 0.755556
82 EP4 0.488889 0.696629
83 A4D 0.488636 0.670455
84 ARG AMP 0.486957 0.729167
85 XAH 0.486726 0.755319
86 OAD 0.486239 0.775281
87 5SV 0.485981 0.723404
88 ANP 0.485437 0.755556
89 APC 0.485149 0.747253
90 M2T 0.483516 0.738636
91 TYR AMP 0.482456 0.777778
92 AMO 0.481481 0.786517
93 RBY 0.480392 0.747253
94 ADP PO3 0.480392 0.770115
95 SA8 0.480392 0.677419
96 ADV 0.480392 0.747253
97 NEC 0.479167 0.633333
98 MTA 0.478261 0.693182
99 1ZZ 0.477477 0.736842
100 3OD 0.477477 0.775281
101 ME8 0.477477 0.793478
102 DLL 0.477064 0.764045
103 A22 0.476636 0.744444
104 MYR AMP 0.473214 0.736842
105 9X8 0.472727 0.777778
106 3UK 0.472727 0.755556
107 OOB 0.472222 0.764045
108 S7M 0.471698 0.698925
109 VO4 ADP 0.471698 0.764045
110 ADP VO4 0.471698 0.764045
111 ACQ 0.471154 0.755556
112 TAT 0.471154 0.766667
113 T99 0.471154 0.766667
114 6RE 0.46875 0.666667
115 WAQ 0.468468 0.75
116 LAD 0.468468 0.752688
117 ADQ 0.46789 0.736264
118 B5M 0.464912 0.758242
119 SXZ 0.464286 0.736264
120 00A 0.463636 0.731183
121 MAP 0.462963 0.73913
122 ATF 0.462264 0.728261
123 ALF ADP 0.462264 0.72043
124 ADP ALF 0.462264 0.72043
125 YLP 0.462185 0.739583
126 7MD 0.461538 0.755319
127 SAI 0.461538 0.663043
128 SAH 0.461538 0.688889
129 A3T 0.460784 0.693182
130 SFG 0.460784 0.674157
131 ADP BMA 0.459459 0.736264
132 J7C 0.459184 0.655914
133 A3N 0.459184 0.630435
134 25A 0.458716 0.752809
135 GEK 0.458716 0.722222
136 6YZ 0.457944 0.755556
137 SMM 0.457944 0.731183
138 DQV 0.457627 0.764045
139 SAM 0.457143 0.717391
140 9SN 0.45614 0.723404
141 PR8 0.455357 0.744681
142 B5V 0.455357 0.747253
143 0UM 0.454545 0.670213
144 GJV 0.454545 0.659574
145 A3R 0.454545 0.75
146 S4M 0.454545 0.677083
147 TXE 0.454545 0.731183
148 OMR 0.454545 0.729167
149 A1R 0.454545 0.75
150 7C5 0.452991 0.677419
151 EEM 0.45283 0.680851
152 COD 0.452381 0.789474
153 B5Y 0.452174 0.758242
154 FA5 0.452174 0.786517
155 YAP 0.452174 0.777778
156 NVA 2AD 0.451923 0.722222
157 FYA 0.451327 0.764045
158 MHZ 0.45098 0.670103
159 7MC 0.45082 0.757895
160 YLC 0.45082 0.755319
161 AP0 0.45082 0.723404
162 YLB 0.45082 0.757895
163 MAO 0.45 0.723404
164 A3G 0.44898 0.696629
165 DSH 0.44898 0.655914
166 25L 0.447368 0.744444
167 K15 0.446429 0.65625
168 NAI 0.446281 0.731183
169 GTA 0.445378 0.736842
170 TAD 0.445378 0.752688
171 F2R 0.444444 0.721649
172 AMP DBH 0.444444 0.717391
173 ZAS 0.443299 0.688889
174 A7D 0.441176 0.677778
175 A3S 0.441176 0.704545
176 BIS 0.438596 0.712766
177 JB6 0.438596 0.769231
178 GA7 0.436975 0.766667
179 AYB 0.436508 0.75
180 CNA 0.436508 0.786517
181 NXX 0.434426 0.766667
182 6V0 0.434426 0.723404
183 4UW 0.434426 0.734043
184 TXD 0.434426 0.731183
185 DND 0.434426 0.766667
186 NAX 0.434426 0.744681
187 SO8 0.433962 0.707865
188 2VA 0.432692 0.715909
189 4UV 0.432203 0.73913
190 5AD 0.431818 0.627907
191 TYM 0.430894 0.786517
192 AF3 ADP 3PG 0.430894 0.734043
193 A A 0.429825 0.752809
194 AHZ 0.429752 0.736842
195 LAQ 0.429752 0.736842
196 LPA AMP 0.42623 0.736842
197 EO7 0.425743 0.866667
198 AFH 0.425 0.715789
199 4UU 0.425 0.73913
200 62X 0.424779 0.677083
201 A5D 0.424528 0.685393
202 80F 0.423077 0.739583
203 UP5 0.422764 0.73913
204 IOT 0.420635 0.714286
205 VRT 0.420561 0.711111
206 NAJ PZO 0.419847 0.741935
207 3AM 0.418367 0.719101
208 NAQ 0.41791 0.78022
209 YLA 0.417323 0.721649
210 G3A 0.416667 0.723404
211 594 0.416667 0.808081
212 6IA 0.416667 0.771739
213 ATP A A A 0.415254 0.761364
214 AR6 AR6 0.413223 0.752809
215 G5P 0.413223 0.723404
216 A4P 0.412698 0.69
217 KH3 0.409836 0.649485
218 A2P 0.407767 0.738636
219 A3P 0.407767 0.75
220 NAD 0.407692 0.784091
221 NAJ PYZ 0.407407 0.71134
222 T5A 0.40625 0.739583
223 139 0.40625 0.726316
224 3NZ 0.405172 0.703297
225 UPA 0.404762 0.731183
226 4TC 0.404762 0.741935
227 N0B 0.404412 0.721649
228 YLY 0.402985 0.75
229 A3D 0.401515 0.795455
230 FB0 0.401408 0.73
231 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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