Receptor
PDB id Resolution Class Description Source Keywords
2ART 2.4 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF LIPOATE-PROTEIN LIGASE A BOUND WITH LIPOYL-AMP THERMOPLASMA ACIDOPHILUM LIGASE
Ref.: CRYSTAL STRUCTURE OF LIPOATE-PROTEIN LIGASE A BOUND WITH THE ACTIVATED INTERMEDIATE: INSIGHTS INTO INTERACTION WITH LIPOYL DOMAINS J.BIOL.CHEM. V. 280 38081 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LPA AMP A:301;
Valid;
none;
submit data
534.531 n/a P(=O)...
MG A:1301;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ART 2.4 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF LIPOATE-PROTEIN LIGASE A BOUND WITH LIPOYL-AMP THERMOPLASMA ACIDOPHILUM LIGASE
Ref.: CRYSTAL STRUCTURE OF LIPOATE-PROTEIN LIGASE A BOUND WITH THE ACTIVATED INTERMEDIATE: INSIGHTS INTO INTERACTION WITH LIPOYL DOMAINS J.BIOL.CHEM. V. 280 38081 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 2ARU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2ART - LPA AMP n/a n/a
3 2C8M - LPA C8 H14 O2 S2 C1CSS[C@@H....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2ARU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2ART - LPA AMP n/a n/a
3 2C8M - LPA C8 H14 O2 S2 C1CSS[C@@H....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2ARU - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2ART - LPA AMP n/a n/a
3 2C8M - LPA C8 H14 O2 S2 C1CSS[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LPA AMP; Similar ligands found: 240
No: Ligand ECFP6 Tc MDL keys Tc
1 LPA AMP 1 1
2 LAQ 0.813725 0.975
3 MYR AMP 0.718447 0.880952
4 GAP 0.683673 0.864198
5 DAL AMP 0.619048 0.875
6 ADP MG 0.606061 0.860759
7 WAQ 0.576577 0.901235
8 1ZZ 0.571429 0.858824
9 ATP MG 0.567308 0.860759
10 ADP PO3 0.567308 0.860759
11 TYR AMP 0.560345 0.843373
12 ADP VO4 0.555556 0.829268
13 VO4 ADP 0.555556 0.829268
14 A12 0.554455 0.809524
15 AP2 0.554455 0.809524
16 CA0 0.553398 0.841463
17 AMP 0.55102 0.814815
18 A 0.55102 0.814815
19 ARG AMP 0.550847 0.827586
20 KG4 0.548077 0.841463
21 ALF ADP 0.546296 0.8
22 ADP ALF 0.546296 0.8
23 ADP BMA 0.539823 0.841463
24 APC MG 0.537736 0.8625
25 8LE 0.537037 0.821429
26 ABM 0.534653 0.795181
27 45A 0.534653 0.795181
28 A2D 0.534653 0.817073
29 ADP 0.533981 0.817073
30 8LQ 0.531532 0.831325
31 BT5 0.53125 0.894118
32 ME8 0.530435 0.816092
33 TXA 0.530435 0.831325
34 AT4 0.528846 0.853659
35 AN2 0.528846 0.807229
36 SON 0.528846 0.853659
37 APC 0.528302 0.809524
38 BA3 0.524272 0.817073
39 M33 0.52381 0.807229
40 RBY 0.523364 0.831325
41 ADV 0.523364 0.831325
42 5AL 0.522936 0.851852
43 A A 0.521739 0.817073
44 AP5 0.519231 0.817073
45 B4P 0.519231 0.817073
46 ACP 0.518868 0.797619
47 AHZ 0.516393 0.880952
48 SRA 0.514852 0.841463
49 8LH 0.513514 0.831325
50 SRP 0.513514 0.831325
51 8QN 0.513274 0.851852
52 OOB 0.513274 0.851852
53 AR6 AR6 0.512397 0.8625
54 AMP NAD 0.511628 0.875
55 AU1 0.509434 0.797619
56 ADX 0.509434 0.784091
57 SAP 0.509259 0.843373
58 AGS 0.509259 0.843373
59 PAJ 0.508772 0.793103
60 PR8 0.508621 0.869048
61 ATP 0.504673 0.817073
62 50T 0.504673 0.785714
63 HEJ 0.504673 0.817073
64 00A 0.504348 0.811765
65 DLL 0.504348 0.851852
66 PTJ 0.504274 0.802326
67 ATP A A A 0.504202 0.85
68 ATP A 0.504202 0.85
69 AF3 ADP 3PG 0.504 0.813953
70 3UK 0.5 0.841463
71 OAD 0.5 0.841463
72 PRX 0.5 0.819277
73 AQP 0.5 0.817073
74 AR6 0.5 0.839506
75 APR 0.5 0.839506
76 5FA 0.5 0.817073
77 ACQ 0.5 0.797619
78 AMP DBH 0.495868 0.819277
79 9SN 0.495798 0.802326
80 LAD 0.495726 0.857143
81 4AD 0.495652 0.843373
82 AMO 0.495652 0.831325
83 AD9 0.495413 0.797619
84 OMR 0.492063 0.848837
85 YAP 0.491667 0.821429
86 3OD 0.491525 0.841463
87 9X8 0.487179 0.843373
88 9ZD 0.486957 0.811765
89 9ZA 0.486957 0.811765
90 6YZ 0.486726 0.797619
91 T99 0.486486 0.853659
92 TAT 0.486486 0.853659
93 ANP 0.486486 0.797619
94 B5V 0.483051 0.831325
95 A1R 0.482759 0.811765
96 ADQ 0.482759 0.819277
97 A3R 0.482759 0.811765
98 HQG 0.482456 0.829268
99 A3D 0.481203 0.841463
100 FA5 0.479339 0.831325
101 NB8 0.478992 0.802326
102 AHX 0.478632 0.781609
103 A22 0.478261 0.807229
104 ATF 0.477876 0.788235
105 NAD 0.477273 0.851852
106 H1Q 0.477064 0.804878
107 7MD 0.475806 0.837209
108 4UU 0.475806 0.821429
109 LMS 0.475728 0.764045
110 25A 0.474138 0.817073
111 5SV 0.474138 0.823529
112 4UW 0.472441 0.793103
113 TAD 0.472 0.857143
114 B5M 0.467213 0.821429
115 B5Y 0.467213 0.821429
116 AOC 0.466667 0.731707
117 JB6 0.466667 0.878049
118 8X1 0.465517 0.736842
119 TSB 0.465517 0.758242
120 MAP 0.465517 0.77907
121 G5A 0.464286 0.741935
122 XAH 0.463415 0.816092
123 5AS 0.462963 0.741935
124 OZV 0.461538 0.817073
125 NAX 0.460938 0.784091
126 4UV 0.459677 0.821429
127 P5A 0.458333 0.784946
128 XYA 0.458333 0.728395
129 ADN 0.458333 0.728395
130 RAB 0.458333 0.728395
131 IOT 0.458015 0.829545
132 54H 0.456897 0.75
133 52H 0.456897 0.741935
134 VMS 0.456897 0.75
135 NAJ PZO 0.455882 0.802326
136 BIS 0.454545 0.811765
137 7MC 0.453846 0.818182
138 YLB 0.453846 0.83908
139 NAJ PYZ 0.453237 0.766667
140 NAQ 0.453237 0.802326
141 YLP 0.453125 0.83908
142 48N 0.453125 0.802326
143 A5A 0.452174 0.766667
144 DZD 0.451852 0.813953
145 25L 0.45082 0.807229
146 NXX 0.449612 0.853659
147 DND 0.449612 0.853659
148 NAI 0.449612 0.790698
149 TXD 0.449612 0.811765
150 DQV 0.448819 0.829268
151 SSA 0.448276 0.741935
152 F2R 0.447761 0.797753
153 NAE 0.446043 0.821429
154 DSZ 0.445378 0.76087
155 U A 0.445255 0.811765
156 4TA 0.444444 0.806818
157 BTX 0.444444 0.882353
158 5CD 0.444444 0.716049
159 G A A A 0.444444 0.802326
160 A G 0.444444 0.811765
161 COD 0.444444 0.811111
162 YLC 0.442748 0.837209
163 FYA 0.442623 0.807229
164 U A G G 0.441176 0.811765
165 DTA 0.441176 0.7875
166 GA7 0.440945 0.767442
167 53H 0.440678 0.741935
168 5CA 0.440678 0.741935
169 ZID 0.439716 0.841463
170 YLY 0.438849 0.829545
171 6V0 0.438462 0.781609
172 A A A 0.438017 0.875
173 MTA 0.436893 0.710843
174 NDC 0.435374 0.890244
175 TYM 0.435115 0.831325
176 TXE 0.435115 0.811765
177 GSU 0.434426 0.78022
178 KAA 0.434426 0.774194
179 5N5 0.434343 0.707317
180 LSS 0.433333 0.726316
181 NSS 0.433333 0.76087
182 YLA 0.432836 0.83908
183 ADJ 0.432836 0.806818
184 AP0 0.431818 0.761364
185 NDE 0.431507 0.831325
186 A4D 0.43 0.728395
187 6RE 0.429907 0.701149
188 NVA LMS 0.429752 0.755319
189 AFH 0.429688 0.772727
190 CNA 0.42963 0.831325
191 AYB 0.42963 0.829545
192 YSA 0.428571 0.741935
193 3DH 0.428571 0.710843
194 A4P 0.428571 0.723404
195 A3P 0.427273 0.814815
196 PO4 PO4 A A A A PO4 0.42623 0.825
197 LEU LMS 0.42623 0.736842
198 SFG 0.424779 0.753086
199 5X8 0.424779 0.743902
200 N01 0.42446 0.851852
201 649 0.424242 0.784946
202 J7C 0.422018 0.689655
203 G3A 0.421875 0.781609
204 7C5 0.421875 0.752941
205 8PZ 0.420635 0.741935
206 9K8 0.419355 0.736842
207 7D5 0.419048 0.761905
208 G5P 0.418605 0.781609
209 M24 0.41844 0.784091
210 GJV 0.418182 0.712644
211 EP4 0.417476 0.674419
212 PAP 0.417391 0.804878
213 B1U 0.417323 0.721649
214 Z5A 0.416667 0.78022
215 GTA 0.415385 0.775281
216 A2P 0.414414 0.802469
217 SAH 0.413793 0.768293
218 M2T 0.413462 0.697674
219 NMN AMP PO4 0.413043 0.821429
220 DSH 0.412844 0.75
221 139 0.411765 0.804598
222 T5A 0.411765 0.777778
223 3AM 0.411215 0.780488
224 UPA 0.410448 0.790698
225 4TC 0.410448 0.781609
226 V3L 0.410256 0.839506
227 N0B 0.409722 0.83908
228 2A5 0.408696 0.797619
229 A U 0.407407 0.821429
230 80F 0.407143 0.797753
231 AAT 0.40678 0.752941
232 UP5 0.406015 0.8
233 S4M 0.405405 0.711111
234 7D3 0.405405 0.764706
235 HYC 0.405229 0.770115
236 ATR 0.405172 0.792683
237 4YB 0.40458 0.763441
238 A C A C 0.404255 0.802326
239 U A C C 0.404255 0.811765
240 SMM 0.4 0.730337
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ART; Ligand: LPA AMP; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2art.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 2E5A LAQ 46.1832
2 3A7R LAQ 48.4733
3 5T8U LPA 48.855
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