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 S1SCC...
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 34 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 23 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: 216
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 0.603774 0.875
6 ADP MG 0.6 0.829268
7 BEF ADP 0.594059 0.809524
8 ADP BEF 0.594059 0.809524
9 TYR AMP 0.578947 0.853659
10 WAQ 0.576577 0.901235
11 1ZZ 0.571429 0.858824
12 AMP MG 0.571429 0.817073
13 ARG AMP 0.567797 0.827586
14 ADP PO3 0.567308 0.860759
15 ATP MG 0.561905 0.829268
16 ADP VO4 0.555556 0.829268
17 VO4 ADP 0.555556 0.829268
18 A12 0.554455 0.809524
19 AP2 0.554455 0.809524
20 CA0 0.553398 0.841463
21 AMP 0.55102 0.814815
22 A 0.55102 0.814815
23 ALF ADP 0.546296 0.8
24 ADP ALF 0.546296 0.8
25 ANP MG 0.541284 0.8
26 ADP BMA 0.539823 0.841463
27 A2D 0.534653 0.817073
28 ABM 0.534653 0.795181
29 ADP 0.533981 0.817073
30 BT5 0.53125 0.894118
31 ME8 0.530435 0.816092
32 TXA 0.530435 0.831325
33 SON 0.528846 0.853659
34 AN2 0.528846 0.807229
35 ALF ADP 3PG 0.528455 0.813953
36 LA8 ALF 3PG 0.528455 0.813953
37 APC 0.528302 0.809524
38 BA3 0.524272 0.817073
39 M33 0.52381 0.807229
40 ADV 0.523364 0.831325
41 RBY 0.523364 0.831325
42 5AL 0.522936 0.851852
43 A A 0.521739 0.817073
44 B4P 0.519231 0.817073
45 AP5 0.519231 0.817073
46 ACP 0.518868 0.797619
47 AHZ 0.516393 0.880952
48 SRA 0.514852 0.841463
49 SRP 0.513514 0.831325
50 OOB 0.513274 0.851852
51 8QN 0.513274 0.851852
52 AR6 AR6 0.512397 0.8625
53 ADX 0.509434 0.784091
54 AU1 0.509434 0.797619
55 SAP 0.509259 0.843373
56 AGS 0.509259 0.843373
57 PAJ 0.508772 0.793103
58 PR8 0.508621 0.869048
59 ATP 0.504673 0.817073
60 50T 0.504673 0.785714
61 DLL 0.504348 0.851852
62 00A 0.504348 0.811765
63 PTJ 0.504274 0.802326
64 ATP A A A 0.504202 0.85
65 AF3 ADP 3PG 0.504 0.813953
66 AMP NAD 0.503704 0.853659
67 APR 0.5 0.839506
68 OAD 0.5 0.841463
69 3UK 0.5 0.841463
70 ACQ 0.5 0.797619
71 PRX 0.5 0.819277
72 5FA 0.5 0.817073
73 AQP 0.5 0.817073
74 AR6 0.5 0.839506
75 AMP DBH 0.495868 0.819277
76 9SN 0.495798 0.802326
77 LAD 0.495726 0.857143
78 AMO 0.495652 0.831325
79 4AD 0.495652 0.843373
80 AD9 0.495413 0.797619
81 OMR 0.492063 0.848837
82 YAP 0.491667 0.821429
83 3OD 0.491525 0.841463
84 ANP 0.486486 0.797619
85 TAT 0.486486 0.853659
86 A1R 0.482759 0.811765
87 ADQ 0.482759 0.819277
88 A3D 0.481203 0.841463
89 NAD IBO 0.480916 0.821429
90 FA5 0.479339 0.831325
91 NB8 0.478992 0.802326
92 AHX 0.478632 0.781609
93 A22 0.478261 0.807229
94 ATF 0.477876 0.788235
95 NAD 0.477273 0.851852
96 7MD 0.475806 0.837209
97 4UU 0.475806 0.821429
98 25A 0.474138 0.817073
99 5SV 0.474138 0.823529
100 4UW 0.472441 0.793103
101 TAD 0.472 0.857143
102 AOC 0.466667 0.731707
103 JB6 0.466667 0.878049
104 TSB 0.465517 0.758242
105 MAP 0.465517 0.77907
106 G5A 0.464286 0.741935
107 XAH 0.463415 0.816092
108 5AS 0.462963 0.741935
109 NAX 0.460938 0.784091
110 4UV 0.459677 0.821429
111 XYA 0.458333 0.728395
112 RAB 0.458333 0.728395
113 P5A 0.458333 0.784946
114 ADN 0.458333 0.728395
115 IOT 0.458015 0.829545
116 54H 0.456897 0.75
117 52H 0.456897 0.741935
118 VMS 0.456897 0.75
119 NAJ PZO 0.455882 0.802326
120 BIS 0.454545 0.811765
121 7MC 0.453846 0.818182
122 YLB 0.453846 0.83908
123 NAJ PYZ 0.453237 0.784091
124 NAQ 0.453237 0.802326
125 YLP 0.453125 0.83908
126 48N 0.453125 0.802326
127 A5A 0.452174 0.766667
128 DZD 0.451852 0.813953
129 25L 0.45082 0.807229
130 TXD 0.449612 0.811765
131 DND 0.449612 0.853659
132 NAI 0.449612 0.790698
133 NXX 0.449612 0.853659
134 SSA 0.448276 0.741935
135 NAE 0.446043 0.821429
136 DSZ 0.445378 0.76087
137 BTX 0.444444 0.882353
138 G A A A 0.444444 0.802326
139 5CD 0.444444 0.716049
140 COD 0.444444 0.811111
141 4TA 0.444444 0.806818
142 YLC 0.442748 0.837209
143 FYA 0.442623 0.807229
144 U A G G 0.441176 0.811765
145 DTA 0.441176 0.7875
146 53H 0.440678 0.741935
147 5CA 0.440678 0.741935
148 ZID 0.439716 0.841463
149 YLY 0.438849 0.829545
150 6V0 0.438462 0.781609
151 LEU LMS 0.438017 0.744681
152 A A A 0.438017 0.875
153 MTA 0.436893 0.710843
154 NDC 0.435374 0.890244
155 TYM 0.435115 0.831325
156 TXE 0.435115 0.811765
157 KAA 0.434426 0.774194
158 GSU 0.434426 0.78022
159 5N5 0.434343 0.707317
160 NSS 0.433333 0.76087
161 LSS 0.433333 0.726316
162 YLA 0.432836 0.83908
163 ADJ 0.432836 0.806818
164 AP0 0.431818 0.761364
165 NDE 0.431507 0.831325
166 A4D 0.43 0.728395
167 6RE 0.429907 0.701149
168 NVA LMS 0.429752 0.763441
169 AFH 0.429688 0.772727
170 CNA 0.42963 0.831325
171 AYB 0.42963 0.829545
172 3DH 0.428571 0.710843
173 A4P 0.428571 0.723404
174 YSA 0.428571 0.741935
175 A3P 0.427273 0.814815
176 PO4 PO4 A A A A PO4 0.42623 0.825
177 NAD BBN 0.424837 0.758242
178 SFG 0.424779 0.753086
179 5X8 0.424779 0.743902
180 N01 0.42446 0.851852
181 649 0.424242 0.784946
182 J7C 0.422018 0.689655
183 G3A 0.421875 0.781609
184 7C5 0.421875 0.752941
185 NAD CJ3 0.419355 0.771739
186 7D5 0.419048 0.761905
187 G5P 0.418605 0.781609
188 M24 0.41844 0.784091
189 GJV 0.418182 0.712644
190 EP4 0.417476 0.674419
191 PAP 0.417391 0.804878
192 Z5A 0.416667 0.78022
193 GTA 0.415385 0.775281
194 A2P 0.414414 0.802469
195 SAH 0.413793 0.768293
196 M2T 0.413462 0.697674
197 NMN AMP PO4 0.413043 0.821429
198 DSH 0.412844 0.75
199 T5A 0.411765 0.777778
200 139 0.411765 0.804598
201 3AM 0.411215 0.780488
202 UPA 0.410448 0.790698
203 4TC 0.410448 0.781609
204 V3L 0.410256 0.839506
205 N0B 0.409722 0.83908
206 2A5 0.408696 0.797619
207 A U 0.407407 0.821429
208 AAT 0.40678 0.752941
209 UP5 0.406015 0.8
210 7D3 0.405405 0.764706
211 S4M 0.405405 0.711111
212 HYC 0.405229 0.770115
213 ATR 0.405172 0.792683
214 4YB 0.40458 0.763441
215 U A C C 0.404255 0.811765
216 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: 32
This union binding pocket(no: 1) in the query (biounit: 2art.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XTX 590 0.00001011 0.46593 2.29008
2 3A5Z KAA 0.00005131 0.42218 2.29008
3 4O1Z MXM 0.007852 0.41312 2.29008
4 3A5Y KAA 0.00007132 0.41272 2.29008
5 4TS1 TYR 0.04008 0.4092 2.29008
6 1X54 4AD 0.00004751 0.41827 2.67176
7 5LX9 OLB 0.02941 0.40186 2.67176
8 4YUW 4JU 0.01977 0.40311 3.05344
9 4YUW S4M 0.0215 0.4012 3.05344
10 2XGT NSS 0.000101 0.4175 3.43511
11 5L2J 6UL 0.001075 0.43631 3.81679
12 5L2J 70E 0.001171 0.43631 3.81679
13 4CS4 AXZ 0.0003313 0.44047 4.19847
14 4CS4 ANP 0.0002923 0.43543 4.19847
15 3ZJX BOG 0.006001 0.45551 4.58015
16 2PHW MAN MAN 0.04279 0.40764 4.7619
17 2RHQ GAX 0.001102 0.44726 4.96183
18 3RY9 1CA 0.00657 0.42651 5.2
19 3SHR CMP 0.03455 0.40511 5.34351
20 1SES AHX 0.01382 0.4146 5.72519
21 3E9I XAH 0.0002927 0.41204 7.25191
22 3NEM AMO 0.0001911 0.40284 8.39695
23 1KDK DHT 0.007246 0.41168 9.60452
24 4DQ2 BTX 0.0000387 0.44239 15.2672
25 5BVE 4VG 0.003308 0.41459 16.7939
26 3G08 FEE 0.005623 0.40203 17.1717
27 1WPY BTN 0.00003133 0.43684 21.7021
28 2DXU BT5 0.00005066 0.4457 22.5532
29 5LXT GTP 0.001612 0.43361 27.972
30 2E5A LAQ 0.0000000000005069 0.68696 46.1832
31 3A7R LAQ 0.0000000000006211 0.7415 48.4733
32 5T8U LPA 0.00000000006725 0.51077 48.855
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