Receptor
PDB id Resolution Class Description Source Keywords
2E5A 2.1 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF BOVINE LIPOYLTRANSFERASE IN COMPLEX WITH LIPOYL-AMP BOS TAURUS LIPOYLTRANSFERASE LIPOYL-AMP LIGASE
Ref.: CRYSTAL STRUCTURE OF BOVINE LIPOYLTRANSFERASE IN COMPLEX WITH LIPOYL-AMP J.MOL.BIOL. V. 371 222 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:5001;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
LAQ A:2001;
Valid;
none;
submit data
535.532 C18 H26 N5 O8 P S2 c1nc(...
MG A:3001;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:4001;
A:4002;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E5A 2.1 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF BOVINE LIPOYLTRANSFERASE IN COMPLEX WITH LIPOYL-AMP BOS TAURUS LIPOYLTRANSFERASE LIPOYL-AMP LIGASE
Ref.: CRYSTAL STRUCTURE OF BOVINE LIPOYLTRANSFERASE IN COMPLEX WITH LIPOYL-AMP J.MOL.BIOL. V. 371 222 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2E5A - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2E5A - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2E5A - LAQ C18 H26 N5 O8 P S2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LAQ; Similar ligands found: 243
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 00A 0.592593 0.833333
14 BA3 0.591837 0.839506
15 ME8 0.590909 0.837209
16 SRP 0.590476 0.853659
17 M33 0.59 0.829268
18 8QN 0.588785 0.875
19 3UK 0.587156 0.864198
20 ADP 0.585859 0.839506
21 B4P 0.585859 0.839506
22 AP5 0.585859 0.839506
23 ACP 0.584158 0.819277
24 PAJ 0.583333 0.813953
25 PR8 0.581818 0.891566
26 YAP 0.575221 0.843373
27 ADX 0.574257 0.804598
28 A 0.572917 0.8375
29 AMP 0.572917 0.8375
30 SAP 0.572816 0.865854
31 AGS 0.572816 0.865854
32 MYR AMP 0.571429 0.858824
33 AMO 0.568807 0.853659
34 4AD 0.568807 0.843373
35 ATP 0.568627 0.839506
36 50T 0.568627 0.807229
37 LAD 0.567568 0.879518
38 9SN 0.566372 0.823529
39 AR6 0.563107 0.8625
40 APR 0.563107 0.8625
41 AQP 0.563107 0.839506
42 PRX 0.563107 0.841463
43 5FA 0.563107 0.839506
44 PTJ 0.5625 0.823529
45 GAP 0.561905 0.841463
46 ACQ 0.561905 0.819277
47 FA5 0.561404 0.853659
48 AP2 0.56 0.831325
49 A12 0.56 0.831325
50 OAD 0.558559 0.864198
51 AD9 0.557692 0.819277
52 ABM 0.555556 0.817073
53 SON 0.54902 0.876543
54 3OD 0.548673 0.864198
55 NB8 0.548673 0.823529
56 ANP 0.54717 0.819277
57 OMR 0.545455 0.870588
58 AMP MG 0.545455 0.795181
59 IOT 0.544715 0.850575
60 4UU 0.542373 0.843373
61 ADQ 0.540541 0.841463
62 4UW 0.53719 0.813953
63 ATF 0.537037 0.809524
64 A22 0.536364 0.829268
65 AHX 0.535714 0.802326
66 SRA 0.535354 0.864198
67 APC 0.533333 0.831325
68 25A 0.531532 0.839506
69 5SV 0.531532 0.845238
70 AU1 0.528846 0.819277
71 ADP MG 0.528846 0.807229
72 ADV 0.528302 0.853659
73 RBY 0.528302 0.853659
74 A1R 0.526786 0.833333
75 4UV 0.525424 0.843373
76 NAX 0.52459 0.804598
77 BEF ADP 0.52381 0.788235
78 ADP BEF 0.52381 0.788235
79 FYA 0.521739 0.829268
80 TYM 0.520325 0.853659
81 TAT 0.518519 0.876543
82 XAH 0.516949 0.837209
83 YLP 0.516393 0.860465
84 YLB 0.516129 0.860465
85 NXX 0.512195 0.853659
86 DND 0.512195 0.853659
87 DAL AMP 0.508929 0.851852
88 BIS 0.508621 0.833333
89 25L 0.504274 0.829268
90 TYR AMP 0.504202 0.831325
91 48N 0.504065 0.823529
92 YLC 0.504 0.858824
93 BTX 0.503876 0.904762
94 NAI 0.5 0.811765
95 TXD 0.5 0.833333
96 ADP PO3 0.5 0.8375
97 YLY 0.496241 0.850575
98 ATP MG 0.495413 0.807229
99 COD 0.492308 0.831461
100 YLA 0.492188 0.860465
101 VO4 ADP 0.491071 0.829268
102 ADP VO4 0.491071 0.829268
103 CNA 0.488372 0.831325
104 AYB 0.488372 0.850575
105 6V0 0.488 0.802326
106 A3D 0.484848 0.841463
107 TXE 0.484127 0.833333
108 ARG AMP 0.483871 0.806818
109 G3A 0.483607 0.802326
110 MAP 0.482456 0.8
111 ADP ALF 0.482143 0.77907
112 ALF ADP 0.482143 0.77907
113 NAD 0.480916 0.851852
114 ADJ 0.48062 0.827586
115 AP0 0.480315 0.781609
116 G5P 0.479675 0.802326
117 7MD 0.479675 0.858824
118 AFH 0.479675 0.793103
119 ADP BMA 0.478632 0.819277
120 ANP MG 0.477876 0.8
121 DZD 0.477273 0.835294
122 A4P 0.476562 0.741935
123 TAD 0.475806 0.879518
124 AMP DBH 0.47541 0.797619
125 A A 0.474576 0.817073
126 AOC 0.471154 0.731707
127 JB6 0.470588 0.901235
128 TSB 0.469565 0.777778
129 T5A 0.469231 0.797753
130 G5A 0.468468 0.76087
131 5AS 0.46729 0.76087
132 GTA 0.464 0.775281
133 N0B 0.463768 0.860465
134 M24 0.463235 0.804598
135 RAB 0.463158 0.728395
136 ADN 0.463158 0.728395
137 XYA 0.463158 0.728395
138 P5A 0.462185 0.804348
139 LA8 ALF 3PG 0.460938 0.793103
140 ALF ADP 3PG 0.460938 0.793103
141 52H 0.46087 0.76087
142 54H 0.46087 0.769231
143 VMS 0.46087 0.769231
144 AHZ 0.460317 0.858824
145 PAP 0.459459 0.82716
146 ATP A A A 0.459016 0.82716
147 139 0.458015 0.825581
148 A3P 0.457944 0.8375
149 UPA 0.457364 0.811765
150 7MC 0.457364 0.83908
151 4TC 0.457364 0.802326
152 NAQ 0.456522 0.802326
153 A5A 0.45614 0.786517
154 AR6 AR6 0.456 0.839506
155 UP5 0.453125 0.821429
156 SSA 0.452174 0.76087
157 2A5 0.45045 0.819277
158 AF3 ADP 3PG 0.449612 0.793103
159 DSZ 0.449153 0.78022
160 5CD 0.44898 0.716049
161 PPS 0.447368 0.784091
162 ATR 0.446429 0.814815
163 DTA 0.445545 0.7875
164 5CA 0.444444 0.76087
165 NDE 0.444444 0.831325
166 53H 0.444444 0.76087
167 YSA 0.443548 0.76087
168 ZID 0.442857 0.841463
169 AMP NAD 0.442857 0.831325
170 3AM 0.442308 0.802469
171 LEU LMS 0.441667 0.744681
172 MTA 0.441176 0.710843
173 NAD IBO 0.440298 0.8
174 NAE 0.438849 0.821429
175 5N5 0.438776 0.707317
176 649 0.438462 0.804348
177 GSU 0.438017 0.8
178 KAA 0.438017 0.793478
179 NSS 0.436975 0.76087
180 LSS 0.436975 0.744681
181 7D5 0.436893 0.783133
182 EAD 0.43662 0.784091
183 A2R 0.435897 0.851852
184 7D3 0.435185 0.785714
185 6AD 0.434783 0.813953
186 P1H 0.434483 0.786517
187 A4D 0.434343 0.728395
188 6RE 0.433962 0.681818
189 NVA LMS 0.433333 0.763441
190 3DH 0.432692 0.710843
191 ITT 0.432432 0.792683
192 7D4 0.432432 0.785714
193 A2P 0.431193 0.825
194 NJP 0.42963 0.821429
195 SFG 0.428571 0.753086
196 5X8 0.428571 0.743902
197 NDC 0.428571 0.890244
198 HYC 0.426667 0.770115
199 0WD 0.426471 0.802326
200 V3L 0.426087 0.8625
201 3AT 0.426087 0.817073
202 J7C 0.425926 0.689655
203 NAJ PYZ 0.425532 0.784091
204 NPW 0.425373 0.795455
205 7C5 0.425197 0.752941
206 AAT 0.422414 0.752941
207 GJV 0.422018 0.693182
208 EP4 0.421569 0.674419
209 4YB 0.418605 0.782609
210 NA7 0.418033 0.853659
211 M2T 0.417476 0.678161
212 NAJ PZO 0.417266 0.781609
213 DSH 0.416667 0.75
214 WSA 0.416667 0.769231
215 G A A A 0.416058 0.781609
216 U A G G 0.413043 0.790698
217 ARU 0.409836 0.733333
218 COS 0.409722 0.844444
219 FB0 0.409396 0.784946
220 CAJ 0.409396 0.804348
221 S4M 0.409091 0.692308
222 A5D 0.408696 0.7875
223 0T1 0.408451 0.802198
224 A A A 0.406504 0.851852
225 4TA 0.405797 0.786517
226 2AM 0.40566 0.792683
227 SAH 0.405172 0.768293
228 NDP 0.404412 0.802326
229 ACO 0.40411 0.815217
230 DAT 0.403509 0.807229
231 SMM 0.403361 0.711111
232 CO6 0.402685 0.824176
233 HXC 0.402597 0.806452
234 DTP 0.401709 0.807229
235 TXP 0.40146 0.823529
236 BS5 0.40146 0.776596
237 CAO 0.4 0.815217
238 SCD 0.4 0.822222
239 A3N 0.4 0.682353
240 IMO 0.4 0.802469
241 AMX 0.4 0.811111
242 NAD BBN 0.4 0.758242
243 2MC 0.4 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E5A; Ligand: LAQ; Similar sites found: 121
This union binding pocket(no: 1) in the query (biounit: 2e5a.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WGV CIT 0.02525 0.41426 None
2 4RYV ZEA 0.02393 0.40541 None
3 5CLO NS8 0.03418 0.40422 None
4 4YVN EBS 0.01775 0.42257 1.15274
5 2Y7P SAL 0.0196 0.41807 1.37615
6 5MRH Q9Z 0.004507 0.4467 1.44092
7 2PNC CLU 0.01238 0.43351 1.44092
8 3B6R ADP 0.01242 0.40847 1.44092
9 3LJU IP9 0.04423 0.40547 1.44092
10 1M1B SPV 0.04212 0.40168 1.69492
11 5AWM ANP 0.0245 0.40489 1.72911
12 3JQ3 ADP 0.02704 0.40272 1.72911
13 3KYF 5GP 5GP 0.01332 0.41825 1.7316
14 2DVZ GLU 0.02904 0.40115 1.91083
15 3B50 SLB 0.01859 0.40717 1.93548
16 1RYD GLC 0.006253 0.44926 2.01729
17 4LOO SB4 0.0128 0.4045 2.01729
18 5CSS G3P 0.0348 0.40084 2.21239
19 1E1O LYS 0.001171 0.42639 2.30548
20 1BRW URA 0.02835 0.41085 2.30548
21 4JR7 GNP 0.01409 0.40257 2.30548
22 2WW4 ADP 0.02032 0.40527 2.4735
23 1X8X TYR 0.01626 0.41389 2.48447
24 3TEG DAH 0.005308 0.41185 2.59366
25 5CKW ANP 0.02225 0.40701 2.59366
26 5O0X FAD 0.02635 0.40329 2.74914
27 4ZTD ALA GLY ALA GLY ALA 0.02541 0.40462 2.7668
28 3ZJX BOG 0.001512 0.48049 2.76817
29 5DQY BEZ 0.0428 0.40018 2.85714
30 5DMZ ADP 0.005195 0.42248 2.88184
31 2R0D 4IP 0.01406 0.42125 2.88184
32 3PUR 2HG 0.0241 0.41533 2.88184
33 5KJW 53C 0.02161 0.41471 2.88184
34 3Q3H UDP 0.03163 0.40699 2.88184
35 4XTX 590 0.00005214 0.46059 2.96296
36 2PFY PCA 0.02067 0.40816 2.99003
37 5H2U 1N1 0.01785 0.40107 2.99625
38 4MG8 27J 0.02051 0.40155 3.13725
39 1B7Y FYA 0.002419 0.41379 3.17003
40 4CJN QNZ 0.0406 0.40578 3.17003
41 5F6U 5VK 0.007495 0.44766 3.18471
42 3A5Y KAA 0.001385 0.40537 3.18841
43 4CS4 AXZ 0.0009762 0.44208 3.28467
44 4CS4 ANP 0.0009366 0.4362 3.28467
45 4YMJ 4EJ 0.0407 0.40066 3.28947
46 3G1Z AMP 0.01728 0.41256 3.37423
47 3KL3 GCU 0.02393 0.42924 3.45821
48 4B2D SER 0.04536 0.40837 3.45821
49 3BY9 SIN 0.03565 0.40491 3.46154
50 2UVO NAG 0.009563 0.44778 3.50877
51 2UVO NDG 0.02049 0.42251 3.50877
52 3QO8 SSA 0.003106 0.43669 3.7464
53 1XJD STU 0.008729 0.40879 3.76812
54 4F9C 0SX 0.01135 0.41031 4.03458
55 5D9G GLU ASN LEU TYR PHE GLN 0.02247 0.41072 4.06504
56 5V3D FCN 0.02776 0.41074 4.13793
57 4IAW LIZ 0.008369 0.42841 4.25532
58 2G30 ALA ALA PHE 0.00007798 0.51858 4.65116
59 3A5Z KAA 0.0006236 0.42246 4.71204
60 4WUJ FMN 0.0112 0.40391 4.7619
61 1WB4 SXX 0.02092 0.4151 4.89914
62 3SXF BK5 0.003018 0.41111 4.89914
63 5TH5 MET 0.0232 0.41417 4.94297
64 5L2J 6UL 0.01635 0.40424 5.10204
65 5L2J 70E 0.01745 0.40424 5.10204
66 2ZL4 ALA ALA ALA ALA 0.04123 0.40176 5.10204
67 2VDF OCT 0.001022 0.45663 5.13834
68 5JBE MAL 0.01591 0.42608 5.18732
69 3E9I XAH 0.003251 0.40458 5.18732
70 1W6P NDG GAL 0.03548 0.40173 5.22388
71 4NS0 PIO 0.04296 0.40031 5.26316
72 2XGT NSS 0.00192 0.41484 5.4755
73 4TS1 TYR 0.0247 0.41272 5.64263
74 1A5Z FBP 0.03606 0.40576 5.64263
75 4KBA 1QM 0.02302 0.41017 5.74018
76 1G51 AMO 0.003156 0.40008 5.76369
77 4AKB GAL 0.03735 0.40389 6.01504
78 1SES AHX 0.004376 0.42972 6.05187
79 3E0M SER HIS MET ALA GLU ILE 0.01721 0.41672 6.07029
80 4G0P U5P 0.04135 0.40356 6.12245
81 4BGB ADP 0.02454 0.40486 6.15385
82 4WOE ADP 0.0007265 0.49728 6.62824
83 1WPY BTN 0.0002507 0.44952 6.80851
84 3NEM AMO 0.002539 0.41296 6.91643
85 1O94 AMP 0.01344 0.40035 7.19697
86 2DXU BT5 0.0003815 0.42496 7.23404
87 4CMI M4V 0.01031 0.41593 7.63889
88 3JQ7 DX2 0.0254 0.41154 7.63889
89 3BMQ AX5 0.02845 0.40832 7.63889
90 3BMO AX4 0.0318 0.40465 7.63889
91 3JQB DX6 0.03501 0.40463 7.63889
92 4CM4 4NR 0.03731 0.40122 7.63889
93 3JQG AX6 0.04426 0.40011 7.63889
94 1ULE GLA GAL NAG 0.008365 0.42819 8
95 3T4L ZEA 0.007697 0.41465 8.51852
96 3QRC SCR 0.00532 0.41616 8.9172
97 1X54 4AD 0.0009833 0.41132 8.93372
98 3ESS 18N 0.01157 0.43502 9.13043
99 5F7Y GLC GAL NAG GAL FUC A2G 0.0126 0.41549 9.16667
100 1OPB RET 0.003092 0.4328 9.70149
101 4H2X G5A 0.01127 0.4038 9.70874
102 3E2M E2M 0.003364 0.41097 9.72973
103 1DUC DUD 0.03574 0.40023 10.4478
104 4JLS 3ZE 0.03618 0.4039 10.5263
105 4F8L AES 0.02164 0.42557 11.0345
106 4DQ2 BTX 0.0004634 0.43737 12.1951
107 4RT1 C2E 0.01595 0.40337 13.3929
108 2ZE3 AKG 0.03929 0.40213 13.4545
109 3H0L ADP 0.01825 0.41539 14.8936
110 5N1X 8HH 0.004295 0.42263 15.2542
111 3G08 FEE 0.01159 0.40449 16.1616
112 1PTR PRB 0.01012 0.44077 18
113 2Y6P CTP 0.03031 0.40021 20.5128
114 2QHV OC9 0.001809 0.46706 23.3333
115 2PR5 FMN 0.01172 0.40303 25
116 3UVD MB3 0.01392 0.43846 26.6129
117 2QHS OCA 0.001692 0.46322 29.1139
118 3IWD M2T 0.02531 0.41239 29.4118
119 2ART LPA AMP 0.0000000000005069 0.68696 46.1832
120 3A7R LAQ 0.000000000000002665 0.89322 46.5875
121 5T8U LPA 0.000000001006 0.76241 49.5677
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