Receptor
PDB id Resolution Class Description Source Keywords
3A7R 2.05 Å EC: 6.3.4.- 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: 6.3.4.- 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
Ligand no: 1; Ligand: LAQ; Similar ligands found: 256
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 CA0 0.639175 0.864198
7 DLL 0.607477 0.875
8 TXA 0.605505 0.853659
9 A2D 0.604167 0.839506
10 OOB 0.603774 0.875
11 5AL 0.601942 0.875
12 AN2 0.59596 0.829268
13 AT4 0.59596 0.876543
14 00A 0.592593 0.833333
15 BA3 0.591837 0.839506
16 ME8 0.590909 0.837209
17 SRP 0.590476 0.853659
18 M33 0.59 0.829268
19 8QN 0.588785 0.875
20 3UK 0.587156 0.864198
21 B4P 0.585859 0.839506
22 AP5 0.585859 0.839506
23 ADP 0.585859 0.839506
24 ACP 0.584158 0.819277
25 PAJ 0.583333 0.813953
26 PR8 0.581818 0.891566
27 YAP 0.575221 0.843373
28 ADX 0.574257 0.804598
29 AMP 0.572917 0.8375
30 A 0.572917 0.8375
31 SAP 0.572816 0.865854
32 AGS 0.572816 0.865854
33 MYR AMP 0.571429 0.858824
34 4AD 0.568807 0.843373
35 AMO 0.568807 0.853659
36 HEJ 0.568627 0.839506
37 ATP 0.568627 0.839506
38 50T 0.568627 0.807229
39 B5V 0.567568 0.853659
40 LAD 0.567568 0.879518
41 9SN 0.566372 0.823529
42 5FA 0.563107 0.839506
43 AR6 0.563107 0.8625
44 PRX 0.563107 0.841463
45 AQP 0.563107 0.839506
46 APR 0.563107 0.8625
47 PTJ 0.5625 0.823529
48 ACQ 0.561905 0.819277
49 GAP 0.561905 0.841463
50 FA5 0.561404 0.853659
51 AP2 0.56 0.831325
52 A12 0.56 0.831325
53 OAD 0.558559 0.864198
54 AD9 0.557692 0.819277
55 ABM 0.555556 0.817073
56 SON 0.54902 0.876543
57 3OD 0.548673 0.864198
58 NB8 0.548673 0.823529
59 B5Y 0.547826 0.843373
60 B5M 0.547826 0.843373
61 ANP 0.54717 0.819277
62 6YZ 0.546296 0.819277
63 OMR 0.545455 0.870588
64 IOT 0.544715 0.850575
65 4UU 0.542373 0.843373
66 A3R 0.540541 0.833333
67 ADQ 0.540541 0.841463
68 4UW 0.53719 0.813953
69 ATF 0.537037 0.809524
70 A22 0.536364 0.829268
71 AHX 0.535714 0.802326
72 SRA 0.535354 0.864198
73 APC 0.533333 0.831325
74 25A 0.531532 0.839506
75 5SV 0.531532 0.845238
76 9X8 0.530973 0.865854
77 AU1 0.528846 0.819277
78 ADV 0.528302 0.853659
79 RBY 0.528302 0.853659
80 A1R 0.526786 0.833333
81 4UV 0.525424 0.843373
82 NAX 0.52459 0.804598
83 DAL AMP 0.522523 0.851852
84 FYA 0.521739 0.829268
85 TYM 0.520325 0.853659
86 TAT 0.518519 0.876543
87 T99 0.518519 0.876543
88 XAH 0.516949 0.837209
89 YLP 0.516393 0.860465
90 YLB 0.516129 0.860465
91 NXX 0.512195 0.853659
92 DND 0.512195 0.853659
93 BIS 0.508621 0.833333
94 9ZD 0.504425 0.833333
95 9ZA 0.504425 0.833333
96 25L 0.504274 0.829268
97 48N 0.504065 0.823529
98 YLC 0.504 0.858824
99 BTX 0.503876 0.904762
100 ADP PO3 0.5 0.8375
101 DQV 0.5 0.851852
102 NAI 0.5 0.811765
103 TXD 0.5 0.833333
104 YLY 0.496241 0.850575
105 COD 0.492308 0.831461
106 YLA 0.492188 0.860465
107 GA7 0.491803 0.788235
108 ADP VO4 0.491071 0.829268
109 VO4 ADP 0.491071 0.829268
110 AYB 0.488372 0.850575
111 CNA 0.488372 0.831325
112 6V0 0.488 0.802326
113 TYR AMP 0.487603 0.821429
114 A3D 0.484848 0.841463
115 F2R 0.484615 0.818182
116 TXE 0.484127 0.833333
117 G3A 0.483607 0.802326
118 MAP 0.482456 0.8
119 ADP ALF 0.482143 0.77907
120 ALF ADP 0.482143 0.77907
121 NAD 0.480916 0.851852
122 ADJ 0.48062 0.827586
123 LMS 0.480392 0.784091
124 AP0 0.480315 0.781609
125 G5P 0.479675 0.802326
126 7MD 0.479675 0.858824
127 AFH 0.479675 0.793103
128 ADP BMA 0.478632 0.819277
129 DZD 0.477273 0.835294
130 A4P 0.476562 0.741935
131 TAD 0.475806 0.879518
132 AMP DBH 0.47541 0.797619
133 A A 0.474576 0.817073
134 AOC 0.471154 0.731707
135 JB6 0.470588 0.901235
136 8X1 0.469565 0.755319
137 TSB 0.469565 0.777778
138 T5A 0.469231 0.797753
139 G5A 0.468468 0.76087
140 ARG AMP 0.467742 0.806818
141 5AS 0.46729 0.76087
142 GTA 0.464 0.775281
143 N0B 0.463768 0.860465
144 M24 0.463235 0.804598
145 XYA 0.463158 0.728395
146 ADN 0.463158 0.728395
147 RAB 0.463158 0.728395
148 P5A 0.462185 0.804348
149 54H 0.46087 0.769231
150 VMS 0.46087 0.769231
151 52H 0.46087 0.76087
152 AHZ 0.460317 0.858824
153 PAP 0.459459 0.82716
154 ATP A A A 0.459016 0.82716
155 139 0.458015 0.825581
156 A3P 0.457944 0.8375
157 UPA 0.457364 0.811765
158 4TC 0.457364 0.802326
159 7MC 0.457364 0.83908
160 NAQ 0.456522 0.802326
161 A5A 0.45614 0.786517
162 AR6 AR6 0.456 0.839506
163 UP5 0.453125 0.821429
164 SSA 0.452174 0.76087
165 80F 0.451852 0.818182
166 2A5 0.45045 0.819277
167 AF3 ADP 3PG 0.449612 0.793103
168 DSZ 0.449153 0.78022
169 5CD 0.44898 0.716049
170 AMP NAD 0.447761 0.851852
171 PPS 0.447368 0.784091
172 ATR 0.446429 0.814815
173 DTA 0.445545 0.7875
174 53H 0.444444 0.76087
175 NDE 0.444444 0.831325
176 5CA 0.444444 0.76087
177 YSA 0.443548 0.76087
178 ZID 0.442857 0.841463
179 3AM 0.442308 0.802469
180 MTA 0.441176 0.710843
181 NAE 0.438849 0.821429
182 5N5 0.438776 0.707317
183 649 0.438462 0.804348
184 GSU 0.438017 0.8
185 KAA 0.438017 0.793478
186 LSS 0.436975 0.744681
187 NSS 0.436975 0.76087
188 7D5 0.436893 0.783133
189 EAD 0.43662 0.784091
190 A2R 0.435897 0.851852
191 8PZ 0.435484 0.76087
192 7D3 0.435185 0.785714
193 6AD 0.434783 0.813953
194 P1H 0.434483 0.786517
195 9K8 0.434426 0.736842
196 A4D 0.434343 0.728395
197 6RE 0.433962 0.681818
198 NVA LMS 0.433333 0.755319
199 3DH 0.432692 0.710843
200 ITT 0.432432 0.792683
201 7D4 0.432432 0.785714
202 A2P 0.431193 0.825
203 LEU LMS 0.429752 0.736842
204 NJP 0.42963 0.821429
205 5X8 0.428571 0.743902
206 SFG 0.428571 0.753086
207 NDC 0.428571 0.890244
208 HYC 0.426667 0.770115
209 0WD 0.426471 0.802326
210 V3L 0.426087 0.8625
211 3AT 0.426087 0.817073
212 J7C 0.425926 0.689655
213 NPW 0.425373 0.795455
214 7C5 0.425197 0.752941
215 AAT 0.422414 0.752941
216 GJV 0.422018 0.693182
217 EP4 0.421569 0.674419
218 4YB 0.418605 0.782609
219 NA7 0.418033 0.853659
220 M2T 0.417476 0.678161
221 NAJ PZO 0.417266 0.781609
222 WSA 0.416667 0.769231
223 DSH 0.416667 0.75
224 A G 0.416058 0.790698
225 G A A A 0.416058 0.781609
226 9JJ 0.415094 0.775281
227 U A G G 0.413043 0.790698
228 ARU 0.409836 0.733333
229 COS 0.409722 0.844444
230 FB0 0.409396 0.784946
231 CAJ 0.409396 0.804348
232 S4M 0.409091 0.692308
233 A5D 0.408696 0.7875
234 0T1 0.408451 0.802198
235 A A A 0.406504 0.851852
236 4TA 0.405797 0.786517
237 2AM 0.40566 0.792683
238 NAJ PYZ 0.405594 0.747253
239 SAH 0.405172 0.768293
240 HFD 0.405172 0.8
241 NDP 0.404412 0.802326
242 ACO 0.40411 0.815217
243 DAT 0.403509 0.807229
244 SMM 0.403361 0.711111
245 8Q2 0.402985 0.736842
246 CO6 0.402685 0.824176
247 HXC 0.402597 0.806452
248 DTP 0.401709 0.807229
249 TXP 0.40146 0.823529
250 BS5 0.40146 0.776596
251 IMO 0.4 0.802469
252 CAO 0.4 0.815217
253 AMX 0.4 0.811111
254 SCD 0.4 0.822222
255 A3N 0.4 0.682353
256 2MC 0.4 0.789474
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: 2
This union binding pocket(no: 1) in the query (biounit: 3a7r.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 2E5A LAQ 46.5875
2 2ART LPA AMP 48.4733
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