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 41 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 27 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 21 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 (2D)
Ligand no: 1; Ligand: LPA AMP; Similar ligands found: 244
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 ADP BEF 0.606061 0.860759
8 AMP MG 0.57732 0.848101
9 WAQ 0.576577 0.901235
10 1ZZ 0.571429 0.858824
11 ATP MG 0.567308 0.860759
12 ADP PO3 0.567308 0.860759
13 BEF ADP 0.561905 0.839506
14 VO4 ADP 0.560748 0.819277
15 A12 0.554455 0.809524
16 AP2 0.554455 0.809524
17 CA0 0.553398 0.841463
18 A 0.55102 0.814815
19 AMP 0.55102 0.814815
20 ARG AMP 0.550847 0.827586
21 KG4 0.548077 0.841463
22 ALF ADP 0.546296 0.8
23 ANP MG 0.546296 0.829268
24 ADP BMA 0.539823 0.841463
25 APC MG 0.537736 0.8625
26 8LE 0.537037 0.821429
27 45A 0.534653 0.795181
28 A2D 0.534653 0.817073
29 ABM 0.534653 0.795181
30 ADP 0.533981 0.817073
31 8LQ 0.531532 0.831325
32 BT5 0.53125 0.894118
33 TXA 0.530435 0.831325
34 ME8 0.530435 0.816092
35 SON 0.528846 0.853659
36 AT4 0.528846 0.853659
37 AN2 0.528846 0.807229
38 ALF ADP 3PG 0.528455 0.813953
39 APC 0.528302 0.809524
40 BA3 0.524272 0.817073
41 M33 0.52381 0.807229
42 ADV 0.523364 0.831325
43 RBY 0.523364 0.831325
44 V2G 0.522936 0.823529
45 5AL 0.522936 0.851852
46 AP5 0.519231 0.817073
47 B4P 0.519231 0.817073
48 ACP 0.518868 0.797619
49 QA7 0.517857 0.821429
50 AHZ 0.516393 0.880952
51 SRA 0.514852 0.841463
52 8LH 0.513514 0.831325
53 SRP 0.513514 0.831325
54 8QN 0.513274 0.851852
55 OOB 0.513274 0.851852
56 AR6 AR6 0.512397 0.8625
57 AMP NAD 0.511628 0.875
58 ADX 0.509434 0.784091
59 AU1 0.509434 0.797619
60 AGS 0.509259 0.843373
61 PAJ 0.508772 0.793103
62 PR8 0.508621 0.869048
63 ATP 0.504673 0.817073
64 HEJ 0.504673 0.817073
65 50T 0.504673 0.785714
66 00A 0.504348 0.811765
67 DLL 0.504348 0.851852
68 PTJ 0.504274 0.802326
69 ATP A 0.504202 0.85
70 ATP A A A 0.504202 0.85
71 AF3 ADP 3PG 0.504 0.813953
72 NAD IBO 0.5 0.8625
73 3UK 0.5 0.841463
74 NAD TDB 0.5 0.8625
75 ACQ 0.5 0.797619
76 OAD 0.5 0.841463
77 5FA 0.5 0.817073
78 PRX 0.5 0.819277
79 APR 0.5 0.839506
80 AR6 0.5 0.839506
81 AQP 0.5 0.817073
82 AMP DBH 0.495868 0.819277
83 9SN 0.495798 0.802326
84 LAD 0.495726 0.857143
85 AMO 0.495652 0.831325
86 4AD 0.495652 0.843373
87 AD9 0.495413 0.797619
88 OMR 0.492063 0.848837
89 3OD 0.491525 0.841463
90 9X8 0.487179 0.843373
91 9ZD 0.486957 0.811765
92 9ZA 0.486957 0.811765
93 6YZ 0.486726 0.797619
94 TAT 0.486486 0.853659
95 ANP 0.486486 0.797619
96 T99 0.486486 0.853659
97 B5V 0.483051 0.831325
98 A1R 0.482759 0.811765
99 ADQ 0.482759 0.819277
100 A3R 0.482759 0.811765
101 HQG 0.482456 0.829268
102 A3D 0.481203 0.841463
103 FA5 0.479339 0.831325
104 NB8 0.478992 0.802326
105 AHX 0.478632 0.781609
106 A22 0.478261 0.807229
107 ATF 0.477876 0.788235
108 NAD 0.477273 0.851852
109 H1Q 0.477064 0.804878
110 7MD 0.475806 0.837209
111 4UU 0.475806 0.821429
112 LMS 0.475728 0.764045
113 25A 0.474138 0.817073
114 5SV 0.474138 0.823529
115 4UW 0.472441 0.793103
116 TAD 0.472 0.857143
117 B5Y 0.467213 0.821429
118 B5M 0.467213 0.821429
119 JB6 0.466667 0.878049
120 AOC 0.466667 0.731707
121 JNT 0.466102 0.819277
122 TSB 0.465517 0.758242
123 8X1 0.465517 0.736842
124 MAP 0.465517 0.77907
125 G5A 0.464286 0.741935
126 XAH 0.463415 0.816092
127 5AS 0.462963 0.741935
128 OZV 0.461538 0.817073
129 NAX 0.460938 0.784091
130 4UV 0.459677 0.821429
131 ADN 0.458333 0.728395
132 XYA 0.458333 0.728395
133 RAB 0.458333 0.728395
134 P5A 0.458333 0.784946
135 IOT 0.458015 0.829545
136 52H 0.456897 0.741935
137 VMS 0.456897 0.75
138 54H 0.456897 0.75
139 NAJ PZO 0.455882 0.802326
140 BIS 0.454545 0.811765
141 7MC 0.453846 0.818182
142 YLB 0.453846 0.83908
143 NAJ PYZ 0.453237 0.766667
144 NAQ 0.453237 0.802326
145 YLP 0.453125 0.83908
146 48N 0.453125 0.802326
147 A5A 0.452174 0.766667
148 DZD 0.451852 0.813953
149 25L 0.45082 0.807229
150 DND 0.449612 0.853659
151 TXD 0.449612 0.811765
152 NAI 0.449612 0.790698
153 DQV 0.448819 0.829268
154 SSA 0.448276 0.741935
155 F2R 0.447761 0.797753
156 NAE 0.446043 0.821429
157 DSZ 0.445378 0.76087
158 COD 0.444444 0.811111
159 BTX 0.444444 0.882353
160 5CD 0.444444 0.716049
161 4TA 0.444444 0.806818
162 KMQ 0.443548 0.809524
163 YLC 0.442748 0.837209
164 FYA 0.442623 0.807229
165 DTA 0.441176 0.7875
166 GA7 0.440945 0.767442
167 5CA 0.440678 0.741935
168 53H 0.440678 0.741935
169 ZID 0.439716 0.841463
170 YLY 0.438849 0.829545
171 6V0 0.438462 0.781609
172 LEU LMS 0.438017 0.752688
173 MTA 0.436893 0.710843
174 NDC 0.435374 0.890244
175 TXE 0.435115 0.811765
176 TYM 0.435115 0.831325
177 KAA 0.434426 0.774194
178 GSU 0.434426 0.78022
179 5N5 0.434343 0.707317
180 LSS 0.433333 0.726316
181 NSS 0.433333 0.76087
182 ADJ 0.432836 0.806818
183 YLA 0.432836 0.83908
184 L3W 0.431818 0.809524
185 AP0 0.431818 0.761364
186 NDE 0.431507 0.831325
187 A4D 0.43 0.728395
188 6RE 0.429907 0.701149
189 NVA LMS 0.429752 0.755319
190 AFH 0.429688 0.772727
191 AYB 0.42963 0.829545
192 CNA 0.42963 0.831325
193 A4P 0.428571 0.723404
194 3DH 0.428571 0.710843
195 YSA 0.428571 0.741935
196 A3P 0.427273 0.814815
197 PO4 PO4 A A A A PO4 0.42623 0.825
198 D4F 0.425532 0.837209
199 NAD BBN 0.424837 0.758242
200 SFG 0.424779 0.753086
201 5X8 0.424779 0.743902
202 N01 0.42446 0.851852
203 649 0.424242 0.784946
204 J7C 0.422018 0.689655
205 7C5 0.421875 0.752941
206 G3A 0.421875 0.781609
207 8PZ 0.420635 0.741935
208 9K8 0.419355 0.736842
209 NAD CJ3 0.419355 0.771739
210 7D5 0.419048 0.761905
211 G5P 0.418605 0.781609
212 M24 0.41844 0.784091
213 GJV 0.418182 0.712644
214 EP4 0.417476 0.674419
215 PAP 0.417391 0.804878
216 B1U 0.417323 0.721649
217 Z5A 0.416667 0.78022
218 GTA 0.415385 0.775281
219 A2P 0.414414 0.802469
220 SAH 0.413793 0.768293
221 O02 0.413793 0.781609
222 M2T 0.413462 0.697674
223 NMN AMP PO4 0.413043 0.821429
224 DSH 0.412844 0.75
225 T5A 0.411765 0.777778
226 V47 0.411765 0.7625
227 139 0.411765 0.804598
228 3AM 0.411215 0.780488
229 UPA 0.410448 0.790698
230 4TC 0.410448 0.781609
231 V3L 0.410256 0.839506
232 N0B 0.409722 0.83908
233 2A5 0.408696 0.797619
234 80F 0.407143 0.797753
235 AAT 0.40678 0.752941
236 UP5 0.406015 0.8
237 S4M 0.405405 0.711111
238 7D3 0.405405 0.764706
239 HYC 0.405229 0.770115
240 ATR 0.405172 0.792683
241 4YB 0.40458 0.763441
242 FAD T2C 0.403614 0.770833
243 NWW 0.401961 0.675
244 SMM 0.4 0.730337
Similar Ligands (3D)
Ligand no: 1; Ligand: LPA AMP; 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 : 2ART; Ligand: LPA AMP; Similar sites found with APoc: 4
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 6JOM LAQ 46.9466
3 3A7R LAQ 48.4733
4 5T8U LPA 48.855
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