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: 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 : 3A7R; Ligand: LAQ; Similar sites found: 178
This union binding pocket(no: 1) in the query (biounit: 3a7r.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N1X 8HH 0.005852 0.41737 None
2 3RGA LSB 0.02196 0.40487 1.41343
3 2XN5 FUN 0.03411 0.4054 1.48368
4 4NS0 PIO 0.02106 0.42927 1.50376
5 2XGT NSS 0.0002385 0.46087 1.78042
6 4IV9 TSR 0.02945 0.40684 1.78042
7 4TSZ ACE GLN ALC ASP LEU ZCL 0.02672 0.40073 1.78042
8 4GK9 MAN BMA MAN MAN MAN 0.01814 0.43909 1.79211
9 2DVZ GLU 0.0236 0.41373 1.91083
10 4EWN 0VR 0.02057 0.40624 1.97628
11 1VBO MAN MAN MAN 0.01686 0.42442 2.01342
12 1VBO MAN 0.01169 0.42395 2.01342
13 4MN7 SME 0.02642 0.41118 2.01342
14 4XFR CIT 0.04289 0.41148 2.07715
15 3VSV XYS 0.03639 0.40937 2.07715
16 3JQB DX6 0.03888 0.40992 2.08333
17 4CM4 4NR 0.03811 0.40925 2.08333
18 5CPR 539 0.03418 0.40905 2.23881
19 1F52 ADP 0.0021 0.46294 2.37389
20 1OFL NGK GCD 0.004563 0.45566 2.37389
21 1KC7 PPR 0.02691 0.41624 2.37389
22 5L2R MLA 0.03399 0.41294 2.37389
23 4S00 AKR 0.0449 0.40296 2.37389
24 1A5Z FBP 0.01655 0.42748 2.50784
25 5LFV SIA GAL NAG 0.0166 0.43681 2.52366
26 4OVZ P85 0.01594 0.42852 2.53165
27 2ZL4 ALA ALA ALA ALA 0.04232 0.40512 2.55102
28 4MTI 2DX 0.03237 0.41572 2.6087
29 5JJU AMP 0.001679 0.46782 2.67062
30 3TEG DAH 0.01189 0.40511 2.67062
31 5MRH Q9Z 0.04186 0.40434 2.67062
32 2VDF OCT 0.002581 0.44409 2.7668
33 5TCI MLI 0.005489 0.46184 2.89855
34 5TV6 PML 0.005722 0.45015 2.91667
35 5TVA AMP 0.02679 0.41086 2.91667
36 2X7I CIT 0.02897 0.40909 2.92208
37 2ZTG A5A 0.009703 0.41852 2.96736
38 3ITJ CIT 0.02608 0.41417 2.96736
39 1SES AHX 0.01459 0.41345 2.96736
40 2WA4 069 0.02114 0.41249 2.96736
41 2RHQ GAX 0.007016 0.41229 2.96736
42 5X7Q ACR 0.009742 0.4036 2.96736
43 5FQK 6NT 0.02207 0.4243 2.97398
44 1BC5 ACE ASN TRP GLU THR PHE 0.02771 0.41391 2.97398
45 2G30 ALA ALA PHE 0.001421 0.45969 3.10078
46 3P7N FMN 0.01738 0.40056 3.10078
47 2GND MAN MMA 0.02075 0.42483 3.1746
48 2GMP NAG MAN 0.02534 0.41705 3.1746
49 2GN3 MMA 0.04342 0.40987 3.1746
50 2AUY NAG MAN MMA 0.02974 0.40496 3.1746
51 5AMH EF2 0.02923 0.41672 3.2
52 4Y24 TD2 0.01472 0.42433 3.24675
53 4CFT H4B 0.02069 0.42248 3.2641
54 4CU1 H4B 0.02849 0.41338 3.2641
55 5X8I SQZ 0.029 0.40217 3.2641
56 1X8X TYR 0.02547 0.41201 3.41615
57 5LVP ATP 0.02586 0.40464 3.53698
58 2X1L ADN 0.04005 0.40176 3.56083
59 1OBD AMP 0.02071 0.43108 3.59477
60 2ZE3 AKG 0.01736 0.43076 3.63636
61 3OYW TDG 0.008184 0.44674 3.73134
62 5XLY C2E 0.0204 0.40326 3.7594
63 5F6U 5VK 0.00105 0.48641 3.82166
64 4YVN EBS 0.0271 0.4207 3.85757
65 3JQ3 ADP 0.02745 0.41032 3.85757
66 1KDK DHT 0.006818 0.41283 3.9548
67 1ULE GLA GAL NAG 0.006898 0.44589 4
68 3HCH RSM 0.006074 0.45558 4.10959
69 2DKD NG1 0.0394 0.40575 4.1543
70 1Q11 TYE 0.04731 0.40523 4.1543
71 4QPW XYP XYP XYP 0.007939 0.4375 4.22535
72 4DSU BZI 0.00007554 0.56088 4.2328
73 2WBV SIA 0.00441 0.46446 4.2328
74 2HVW DDN 0.01134 0.42234 4.34783
75 3SAO DBH 0.009882 0.43479 4.375
76 2VFT SOR 0.005073 0.44817 4.45104
77 1E1O LYS 0.001298 0.43418 4.45104
78 3QO8 SSA 0.009784 0.42183 4.45104
79 2QLU ADE 0.003867 0.46673 4.4586
80 3ZJX BOG 0.001285 0.49467 4.49827
81 1T3D CYS 0.01865 0.41733 4.49827
82 1I0B PEL 0.008179 0.43577 4.51807
83 4KBA 1QM 0.03978 0.40552 4.53172
84 2FT0 ACO 0.009984 0.42141 4.68085
85 5VLC HSO 0.04931 0.40051 4.74777
86 4D4U FUC GAL 0.01463 0.4259 4.7619
87 4D4U FUC GAL NDG FUC 0.02612 0.41144 4.7619
88 4XTX 590 0.00002147 0.49103 4.81482
89 1EX7 5GP 0.008 0.44727 4.83871
90 4WVW SLT 0.01527 0.42184 4.86111
91 3QDW NDG 0.02812 0.41722 4.8951
92 3QDY CBS 0.04199 0.40654 4.8951
93 2GQS C2R 0.001029 0.47351 5.06329
94 1TZD ADP 0.02788 0.41427 5.09091
95 2Y6P CTP 0.03947 0.40209 5.12821
96 4C1W SLT 0.03994 0.40829 5.31915
97 5TFZ 7BC 0.02168 0.41958 5.33333
98 5KJW 53C 0.0009607 0.49767 5.34125
99 5T96 79J 0.03737 0.4131 5.34125
100 4FFG LBS 0.03308 0.41039 5.34125
101 4FFG 0U8 0.02397 0.40923 5.34125
102 4FE2 ASP 0.02699 0.40899 5.4902
103 4FE2 AIR 0.03088 0.40765 5.4902
104 3TAY MN0 0.001003 0.44207 5.52147
105 1AV5 AP2 0.02535 0.40849 5.55556
106 1UPR 4IP 0.008021 0.46124 5.69106
107 3G2Y GF4 0.02922 0.41515 5.70342
108 5DQY BEZ 0.03533 0.41022 5.71429
109 3T2W BTN 0.02964 0.40858 5.7377
110 3MA0 XYP 0.04834 0.4055 5.7508
111 5F7Y GLC GAL NAG GAL FUC A2G 0.008072 0.43358 5.83333
112 1WPY BTN 0.00009137 0.47772 5.95745
113 3I7V ATP 0.03197 0.41114 5.97015
114 5H2U 1N1 0.01166 0.41475 5.99251
115 1PTR PRB 0.009967 0.44996 6
116 4WN5 MVC 0.004384 0.42118 6.08696
117 4TX6 38B 0.03081 0.4077 6.12903
118 3NEM AMO 0.003455 0.41666 6.23145
119 2DXU BT5 0.0001229 0.45855 6.38298
120 4IAW LIZ 0.01622 0.42216 6.38298
121 1RYD GLC 0.005558 0.46042 6.52819
122 3A16 PXO 0.007161 0.44103 6.52819
123 4MOB ADP 0.002193 0.48065 6.62651
124 4MGA 27L 0.006812 0.44898 6.66667
125 4HBM 0Y7 0.011 0.41268 6.66667
126 4TUZ 36J 0.02149 0.41212 6.66667
127 4MG8 27J 0.02791 0.403 6.66667
128 3A5Z KAA 0.0006508 0.40124 6.70732
129 2QHS OCA 0.00002374 0.56769 6.75105
130 5M6N 7H9 0.04958 0.40656 6.77966
131 3QRC SCR 0.00262 0.44457 7.00637
132 2Z9I GLY ALA THR VAL 0.03271 0.4096 7.09877
133 4ZTD ALA GLY ALA GLY ALA 0.01327 0.42924 7.11462
134 4YSX E23 0.03091 0.41538 7.44681
135 1OPB RET 0.00544 0.43037 7.46269
136 1WW5 SGA BGC 0.02236 0.4242 7.5
137 3AI3 SOE 0.04371 0.40713 7.60456
138 2QHV OC9 0.00001871 0.58076 7.61905
139 4DQ2 BTX 0.0001303 0.42627 7.62195
140 4P86 5GP 0.01559 0.41918 7.65027
141 4CS4 AXZ 0.0002813 0.44308 8.0292
142 4CS4 ANP 0.000263 0.43707 8.0292
143 3KMT SAH 0.03109 0.40067 8.40336
144 4BQS K2Q 0.04317 0.40362 8.52273
145 4JH6 FCN 0.008348 0.4415 8.69565
146 1B7Y FYA 0.003477 0.41655 8.90208
147 5D9G GLU ASN LEU TYR PHE GLN 0.03446 0.40886 8.94309
148 1I7M CG 0.01415 0.42939 8.98876
149 4H2X G5A 0.01741 0.40345 9.19881
150 4H2W AMP 0.02356 0.40339 9.19881
151 3CM2 X23 0.03021 0.41593 9.23077
152 5NCF 8T5 0.03917 0.40975 9.73451
153 4OCV ANP 0.01742 0.40344 9.79228
154 4RT1 C2E 0.000455 0.48583 9.82143
155 5TH5 MET 0.01124 0.43929 9.88593
156 4Q3F TLA 0.007133 0.41546 10.2564
157 1XVB BHL BHL 0.03892 0.41168 10.3858
158 1UYY BGC BGC 0.04106 0.40862 10.687
159 2YLD CMO 0.008809 0.44332 11.0236
160 5LMK 6ZK 0.027 0.40372 11.1111
161 3VRY B43 0.00698 0.40149 11.5727
162 4IEN GDP 0.004604 0.43758 11.6564
163 1OW4 2AN 0.02951 0.40868 12.4031
164 2W5P CL8 0.03413 0.41608 12.7517
165 5V3D FCN 0.001179 0.49413 13.1034
166 1I1Q TRP 0.01371 0.43013 13.5417
167 3WLV AZA 0.02886 0.41701 16.0256
168 5H9P TD2 0.03024 0.41591 16.4557
169 3H0L ADP 0.03362 0.40943 18.0851
170 5M6M 7H8 0.03336 0.40961 19.685
171 2A19 ANP 0.01967 0.41783 20
172 5TVF CGQ 0.02457 0.40918 21.1765
173 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.01363 0.40837 21.2389
174 5FUI APY 0.000564 0.51682 22.7273
175 4RHS SIA SIA GAL 0.03558 0.42123 24.5902
176 3IWD M2T 0.004585 0.46033 30.6452
177 2E5A LAQ 0.000000000000002665 0.89322 46.5875
178 2ART LPA AMP 0.0000000000006211 0.7415 48.4733
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