Receptor
PDB id Resolution Class Description Source Keywords
3A7R 2.05 Å EC: 2.7.7.63 CRYSTAL STRUCTURE OF E. COLI LIPOATE-PROTEIN LIGASE A IN COMPLEX WITH LIPOYL-AMP. ESCHERICHIA COLI ADENYLATE-FORMING ENZYME LIPOIC ACID ATP-BINDING CYTOPLASM NUCLEOTIDE-BINDING TRANSFERASE LIPOYL LIGASE
Ref.: GLOBAL CONFORMATIONAL CHANGE ASSOCIATED WITH THE TWO-STEP REACTION CATALYZED BY ESCHERICHIA COLI LIPOATE-PROTEIN LIGASE A. J.BIOL.CHEM. V. 285 9971 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LAQ A:401;
Valid;
none;
submit data
535.532 C18 H26 N5 O8 P S2 c1nc(...
MG A:1201;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:501;
A:502;
A:503;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A7R 2.05 Å EC: 2.7.7.63 CRYSTAL STRUCTURE OF E. COLI LIPOATE-PROTEIN LIGASE A IN COMPLEX WITH LIPOYL-AMP. ESCHERICHIA COLI ADENYLATE-FORMING ENZYME LIPOIC ACID ATP-BINDING CYTOPLASM NUCLEOTIDE-BINDING TRANSFERASE LIPOYL LIGASE
Ref.: GLOBAL CONFORMATIONAL CHANGE ASSOCIATED WITH THE TWO-STEP REACTION CATALYZED BY ESCHERICHIA COLI LIPOATE-PROTEIN LIGASE A. J.BIOL.CHEM. V. 285 9971 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4TVY - 37R C17 H18 N2 O4 c1cc2c(cc1....
2 3A7R - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
3 5T8U - LPA C8 H14 O2 S2 C1CSS[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LAQ; Similar ligands found: 284
No: Ligand ECFP6 Tc MDL keys Tc
1 LAQ 1 1
2 LPA AMP 0.813725 0.975
3 WAQ 0.722772 0.925
4 1ZZ 0.715686 0.880952
5 BT5 0.652542 0.916667
6 8LQ 0.640777 0.853659
7 CA0 0.639175 0.864198
8 KG4 0.632653 0.864198
9 8LE 0.617647 0.843373
10 DLL 0.607477 0.875
11 TXA 0.605505 0.853659
12 A2D 0.604167 0.839506
13 OOB 0.603774 0.875
14 5AL 0.601942 0.875
15 AN2 0.59596 0.829268
16 AT4 0.59596 0.876543
17 QA7 0.59434 0.843373
18 00A 0.592593 0.833333
19 BA3 0.591837 0.839506
20 ME8 0.590909 0.837209
21 SRP 0.590476 0.853659
22 8LH 0.590476 0.853659
23 M33 0.59 0.829268
24 8QN 0.588785 0.875
25 3UK 0.587156 0.864198
26 AP5 0.585859 0.839506
27 ADP 0.585859 0.839506
28 B4P 0.585859 0.839506
29 ACP 0.584158 0.819277
30 PAJ 0.583333 0.813953
31 PR8 0.581818 0.891566
32 ADX 0.574257 0.804598
33 AMP 0.572917 0.8375
34 A 0.572917 0.8375
35 AGS 0.572816 0.865854
36 MYR AMP 0.571429 0.858824
37 4AD 0.568807 0.843373
38 AMO 0.568807 0.853659
39 ATP 0.568627 0.839506
40 50T 0.568627 0.807229
41 HEJ 0.568627 0.839506
42 LAD 0.567568 0.879518
43 B5V 0.567568 0.853659
44 9SN 0.566372 0.823529
45 AR6 0.563107 0.8625
46 5FA 0.563107 0.839506
47 PRX 0.563107 0.841463
48 AQP 0.563107 0.839506
49 APR 0.563107 0.8625
50 PTJ 0.5625 0.823529
51 ACQ 0.561905 0.819277
52 GAP 0.561905 0.841463
53 FA5 0.561404 0.853659
54 A12 0.56 0.831325
55 AP2 0.56 0.831325
56 OAD 0.558559 0.864198
57 AD9 0.557692 0.819277
58 ABM 0.555556 0.817073
59 45A 0.555556 0.817073
60 AMP MG 0.55102 0.825
61 SON 0.54902 0.876543
62 NB8 0.548673 0.823529
63 3OD 0.548673 0.864198
64 B5M 0.547826 0.843373
65 B5Y 0.547826 0.843373
66 ANP 0.54717 0.819277
67 6YZ 0.546296 0.819277
68 OMR 0.545455 0.870588
69 IOT 0.544715 0.850575
70 4UU 0.542373 0.843373
71 V2G 0.542056 0.845238
72 HQG 0.541284 0.851852
73 A3R 0.540541 0.833333
74 ADQ 0.540541 0.841463
75 4UW 0.53719 0.813953
76 ATF 0.537037 0.809524
77 A22 0.536364 0.829268
78 AHX 0.535714 0.802326
79 SRA 0.535354 0.864198
80 ADP MG 0.533981 0.8375
81 ADP BEF 0.533981 0.8375
82 APC 0.533333 0.831325
83 25A 0.531532 0.839506
84 5SV 0.531532 0.845238
85 9X8 0.530973 0.865854
86 AU1 0.528846 0.819277
87 RBY 0.528302 0.853659
88 ADV 0.528302 0.853659
89 A1R 0.526786 0.833333
90 4UV 0.525424 0.843373
91 NAX 0.52459 0.804598
92 DAL AMP 0.522523 0.851852
93 JNT 0.522124 0.841463
94 FYA 0.521739 0.829268
95 TYM 0.520325 0.853659
96 TAT 0.518519 0.876543
97 T99 0.518519 0.876543
98 OZV 0.517857 0.839506
99 XAH 0.516949 0.837209
100 YLP 0.516393 0.860465
101 YLB 0.516129 0.860465
102 APC MG 0.514019 0.839506
103 DND 0.512195 0.853659
104 BIS 0.508621 0.833333
105 9ZD 0.504425 0.833333
106 9ZA 0.504425 0.833333
107 25L 0.504274 0.829268
108 48N 0.504065 0.823529
109 YLC 0.504 0.858824
110 BTX 0.503876 0.904762
111 DQV 0.5 0.851852
112 ADP PO3 0.5 0.8375
113 TXD 0.5 0.833333
114 ATP MG 0.5 0.8375
115 NAI 0.5 0.811765
116 YLY 0.496241 0.850575
117 KMQ 0.495798 0.831325
118 VO4 ADP 0.495495 0.819277
119 BEF ADP 0.495413 0.817073
120 D4F 0.492537 0.858824
121 COD 0.492308 0.831461
122 YLA 0.492188 0.860465
123 GA7 0.491803 0.788235
124 AYB 0.488372 0.850575
125 CNA 0.488372 0.831325
126 6V0 0.488 0.802326
127 A3D 0.484848 0.841463
128 F2R 0.484615 0.818182
129 TXE 0.484127 0.833333
130 G3A 0.483607 0.802326
131 MAP 0.482456 0.8
132 ANP MG 0.482143 0.829268
133 ALF ADP 0.482143 0.77907
134 NAD 0.480916 0.851852
135 ADJ 0.48062 0.827586
136 LMS 0.480392 0.784091
137 AP0 0.480315 0.781609
138 L3W 0.480315 0.831325
139 G5P 0.479675 0.802326
140 AFH 0.479675 0.793103
141 7MD 0.479675 0.858824
142 ADP BMA 0.478632 0.819277
143 DZD 0.477273 0.835294
144 A4P 0.476562 0.741935
145 TAD 0.475806 0.879518
146 AMP DBH 0.47541 0.797619
147 AOC 0.471154 0.731707
148 JB6 0.470588 0.901235
149 8X1 0.469565 0.755319
150 TSB 0.469565 0.777778
151 T5A 0.469231 0.797753
152 G5A 0.468468 0.76087
153 H1Q 0.46789 0.804878
154 ARG AMP 0.467742 0.806818
155 5AS 0.46729 0.76087
156 GTA 0.464 0.775281
157 N0B 0.463768 0.860465
158 M24 0.463235 0.804598
159 RAB 0.463158 0.728395
160 XYA 0.463158 0.728395
161 ADN 0.463158 0.728395
162 P5A 0.462185 0.804348
163 ALF ADP 3PG 0.460938 0.793103
164 VMS 0.46087 0.769231
165 54H 0.46087 0.769231
166 52H 0.46087 0.76087
167 AHZ 0.460317 0.858824
168 PAP 0.459459 0.82716
169 ATP A A A 0.459016 0.82716
170 ATP A 0.459016 0.82716
171 139 0.458015 0.825581
172 A3P 0.457944 0.8375
173 NAD IBO 0.457364 0.839506
174 UPA 0.457364 0.811765
175 NAD TDB 0.457364 0.839506
176 7MC 0.457364 0.83908
177 4TC 0.457364 0.802326
178 NAQ 0.456522 0.802326
179 A5A 0.45614 0.786517
180 AR6 AR6 0.456 0.839506
181 UP5 0.453125 0.821429
182 SSA 0.452174 0.76087
183 80F 0.451852 0.818182
184 2A5 0.45045 0.819277
185 AF3 ADP 3PG 0.449612 0.793103
186 DSZ 0.449153 0.78022
187 5CD 0.44898 0.716049
188 AMP NAD 0.447761 0.851852
189 PPS 0.447368 0.784091
190 ATR 0.446429 0.814815
191 DTA 0.445545 0.7875
192 53H 0.444444 0.76087
193 5CA 0.444444 0.76087
194 NDE 0.444444 0.831325
195 YSA 0.443548 0.76087
196 ZID 0.442857 0.841463
197 3AM 0.442308 0.802469
198 MTA 0.441176 0.710843
199 NAE 0.438849 0.821429
200 5N5 0.438776 0.707317
201 649 0.438462 0.804348
202 KAA 0.438017 0.793478
203 GSU 0.438017 0.8
204 NSS 0.436975 0.76087
205 LSS 0.436975 0.744681
206 7D5 0.436893 0.783133
207 EAD 0.43662 0.784091
208 A2R 0.435897 0.851852
209 8PZ 0.435484 0.76087
210 7D3 0.435185 0.785714
211 6AD 0.434783 0.813953
212 P1H 0.434483 0.786517
213 9K8 0.434426 0.736842
214 A4D 0.434343 0.728395
215 6RE 0.433962 0.681818
216 NVA LMS 0.433333 0.755319
217 3DH 0.432692 0.710843
218 38V 0.432624 0.795455
219 ITT 0.432432 0.792683
220 7D4 0.432432 0.785714
221 A2P 0.431193 0.825
222 LEU LMS 0.429752 0.734043
223 NJP 0.42963 0.821429
224 5X8 0.428571 0.743902
225 CUU 0.428571 0.817073
226 NDC 0.428571 0.890244
227 SFG 0.428571 0.753086
228 HYC 0.426667 0.770115
229 0WD 0.426471 0.802326
230 3AT 0.426087 0.817073
231 V3L 0.426087 0.8625
232 J7C 0.425926 0.689655
233 NPW 0.425373 0.795455
234 7C5 0.425197 0.752941
235 AAT 0.422414 0.752941
236 GJV 0.422018 0.693182
237 EP4 0.421569 0.674419
238 B1U 0.420635 0.721649
239 4YB 0.418605 0.782609
240 NA7 0.418033 0.853659
241 M2T 0.417476 0.678161
242 O02 0.417391 0.802326
243 NAJ PZO 0.417266 0.781609
244 WSA 0.416667 0.769231
245 DSH 0.416667 0.75
246 V47 0.415254 0.7625
247 9JJ 0.415094 0.775281
248 KOY 0.412214 0.780488
249 ARU 0.409836 0.733333
250 COS 0.409722 0.844444
251 LQJ 0.409449 0.817073
252 FB0 0.409396 0.784946
253 CAJ 0.409396 0.804348
254 S4M 0.409091 0.692308
255 A5D 0.408696 0.7875
256 0T1 0.408451 0.802198
257 NWW 0.405941 0.675
258 4TA 0.405797 0.786517
259 2AM 0.40566 0.792683
260 NAJ PYZ 0.405594 0.747253
261 JSQ 0.405172 0.8
262 SAH 0.405172 0.768293
263 HFD 0.405172 0.8
264 QXP 0.404959 0.728261
265 NDP 0.404412 0.802326
266 ACO 0.40411 0.815217
267 DAT 0.403509 0.807229
268 SMM 0.403361 0.711111
269 J4G 0.403226 0.865854
270 8Q2 0.402985 0.736842
271 CO6 0.402685 0.824176
272 HXC 0.402597 0.806452
273 DTP 0.401709 0.807229
274 K3K 0.401575 0.697674
275 TXP 0.40146 0.823529
276 BS5 0.40146 0.776596
277 IMO 0.4 0.802469
278 NO7 0.4 0.788235
279 NAD BBN 0.4 0.758242
280 2MC 0.4 0.789474
281 A3N 0.4 0.682353
282 AMX 0.4 0.811111
283 SCD 0.4 0.822222
284 CAO 0.4 0.815217
Similar Ligands (3D)
Ligand no: 1; Ligand: LAQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A7R; Ligand: LAQ; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3a7r.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6JOM LAQ 44.2136
2 2E5A LAQ 46.5875
3 2ART LPA AMP 48.4733
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