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Receptor
PDB id Resolution Class Description Source Keywords
5LIA 1.92 Å EC: 3.1.4.39 CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMAL INHIBITOR MUS MUSCULUS LYSOPHOSPHOLIPASE D AUTOTAXIN ENPP2 HYDROLASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF THE LYSOPHOSPHOLI AUTOTAXIN. BIOORG. MED. CHEM. LETT. V. 26 5403 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:912;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO A:915;
A:916;
A:917;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ZN A:910;
A:909;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
NA A:913;
Part of Protein;
none;
submit data
22.99 Na [Na+]
NAG NAG BMA MAN MAN MAN A:902;
Invalid;
none;
submit data n/a n/a n/a n/a
K A:914;
Part of Protein;
none;
submit data
39.098 K [K+]
6XN A:908;
Valid;
none;
ic50 = 0.001 uM
502.916 C25 H22 Cl F3 N4 O2 C[C@@...
NAG A:901;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
SO4 A:911;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LIA 1.92 Å EC: 3.1.4.39 CRYSTAL STRUCTURE OF MURINE AUTOTAXIN IN COMPLEX WITH A SMAL INHIBITOR MUS MUSCULUS LYSOPHOSPHOLIPASE D AUTOTAXIN ENPP2 HYDROLASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF THE LYSOPHOSPHOLI AUTOTAXIN. BIOORG. MED. CHEM. LETT. V. 26 5403 2016
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
4 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
5 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
6 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
7 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
8 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
9 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
10 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
11 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
12 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
13 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
14 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
15 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
16 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
17 5MHP ic50 = 131 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
18 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
19 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
20 5DLV ic50 = 30 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
4 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
5 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
6 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
7 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
8 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
9 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
10 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
11 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
12 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
13 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
14 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
15 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
16 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
17 5MHP ic50 = 131 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
18 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
19 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
20 5DLV ic50 = 30 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M0D - 7C8 C36 H54 Cl2 N2 O4 C[C@H](CCC....
2 4ZG6 ic50 = 0.011 uM 4NY C25 H16 Cl F N2 O2 c1cc(ccc1C....
3 5DLT - 5JK C27 H46 O2 C[C@H](CCC....
4 5OLB - 6ZO C22 H21 Cl2 N3 O5 c1cc2c(cc1....
5 5IJQ - 5JK C27 H46 O2 C[C@H](CCC....
6 3WAX ic50 = 13 nM DWX C21 H20 B Cl2 N3 O3 S B(c1cccc(c....
7 5L0B ic50 = 520 nM 6ZM C18 H20 N4 O CC(=O)N1CC....
8 5M0M - 7CF C36 H52 Cl2 N2 O5 C[C@H](CCC....
9 5LIA ic50 = 0.001 uM 6XN C25 H22 Cl F3 N4 O2 C[C@@H](c1....
10 5DLW Ki = 9 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
11 5LQQ ic50 = 81 nM 72P C22 H16 Cl N O2 S Cc1c(c2ccc....
12 5IJS - 5JK C27 H46 O2 C[C@H](CCC....
13 4ZG7 ic50 = 0.002 uM 4O0 C28 H21 Cl F2 N2 O3 S Cc1c(c2ccc....
14 3WAW ic50 = 580 nM DWW C21 H20 B Cl2 N3 O3 S B(c1ccccc1....
15 3WAV ic50 = 180 nM DWV C15 H15 Cl2 N3 O S CN1CCN(CC1....
16 5M0S - 7CW C34 H50 Cl2 N2 O5 C[C@H](CCC....
17 5MHP ic50 = 131 nM 7NB C30 H33 F N8 O2 S CCc1c(n2cc....
18 5OHI - 9V8 C23 H19 F6 N5 O3 c1cc2c(cc1....
19 5M0E - 7CR C22 H23 Cl2 N3 O5 c1cc2c(cc1....
20 5DLV ic50 = 30 uM 5D5 C26 H45 N O6 S C[C@H](CCC....
21 6F2V - AMP C10 H14 N5 O7 P c1nc(c2c(n....
22 6F2Y - B4P C20 H28 N10 O19 P4 c1nc(c2c(n....
23 6F30 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
24 6C02 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6XN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6XN 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LIA; Ligand: 6XN; Similar sites found with APoc: 282
This union binding pocket(no: 1) in the query (biounit: 5lia.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 2O1V ADP 1.05105
3 5H06 MAL 1.25
4 4RF7 ARG 1.53203
5 1TV5 N8E 1.58014
6 5MRH Q9Z 1.58046
7 3ETG GWD 1.59681
8 4N2Z CTR 1.66667
9 4LOC OXM 1.74051
10 2GN2 C5P 1.75439
11 4LH7 NMN 1.85759
12 2XN5 FUN 2
13 4CJN QNZ 2.02492
14 1W3T 3GR 2.04082
15 4QCK ASD 2.07254
16 4EUO ABU 2.1875
17 4WOE ADP 2.23464
18 5LVP ATP 2.2508
19 4L4J NAG NAG BMA MAN NAG 2.26244
20 5L7G 6QE 2.29508
21 5MWY YNU 2.29508
22 4GCZ FMN 2.33766
23 4GCZ ADP 2.33766
24 3BQD DAY 2.35294
25 2Q1H AS4 2.4
26 1NF8 BOG 2.41546
27 5V3Y 5V8 2.44755
28 4KJG 4NP 2.45902
29 3O2K DST 2.53165
30 5F6U 5VK 2.54777
31 3B6C SDN 2.5641
32 4UDB CV7 2.57353
33 5KJW 53C 2.57611
34 1YYE 196 2.61194
35 4BG4 ADP 2.80899
36 3AQT RCO 2.85714
37 5DB3 58Q 2.86299
38 3MF2 AMP 2.89017
39 1U3R 338 2.90456
40 3NNF AKG 2.90698
41 2YJD YJD 2.91667
42 5SVV FMN 2.91971
43 5HES 032 2.9316
44 5MJA 7O3 2.95082
45 4F06 PHB 2.96496
46 5KR7 6X9 2.99728
47 4A91 GLU 3.02013
48 4DE3 DN8 3.04183
49 4DDY DN6 3.04183
50 3G2Y GF4 3.04183
51 5VJE GOS 3.07263
52 2JIG PD2 3.125
53 4D4U FUC GAL NAG 3.1746
54 4D52 GXL 3.1746
55 4D4U FUC GAL NDG FUC 3.1746
56 4D4U FUC GAL 3.1746
57 4U0S ADP 3.19767
58 2RH1 CLR 3.2
59 4C2C ALA ALA ALA 3.36323
60 3WG3 A2G GAL NAG FUC 3.37079
61 1LSH PLD 3.44828
62 3CBC DBS 3.53535
63 6F5U CQN 3.57143
64 2JC9 ADN 3.6036
65 3VSV XYP 3.60502
66 4X17 SIA SIA 3.67647
67 4X17 SIA 3.67647
68 4D1J DGJ 3.7037
69 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.7415
70 3SAO NKN 3.75
71 5F5R ANP 3.78151
72 3BEJ MUF 3.78151
73 6F5W KG1 3.79404
74 2GQS C2R 3.79747
75 2UXI G50 3.80952
76 1SDW IYT 3.82166
77 3JQ3 ADP 3.82514
78 6CGZ HL6 3.90071
79 2OJW ADP 3.90625
80 2HRL SIA GAL SIA BGC NGA CEQ 3.93701
81 3W54 RNB 3.95137
82 3KYG 5GP 5GP 3.96476
83 5IHE D5M 4
84 1Y7P RIP 4.03587
85 2JHP GUN 4.19255
86 1J3R 6PG 4.21053
87 1R6N 434 4.2654
88 5VKM GAL SIA 4.32099
89 4UCI ADN 4.33735
90 1OFL NGK GCD 4.3659
91 6BMS PLM 4.39883
92 4E2J MOF 4.4
93 2BCG GER 4.41501
94 4FFG 0U8 4.47154
95 5AHS COA 4.48878
96 5UNJ RJW 4.4898
97 2Q4X HMH 4.52489
98 2F2G HMH 4.52489
99 1UYY BGC BGC 4.58015
100 5TQZ GLC 4.66667
101 4BI7 PGA 4.66926
102 1XQP 8HG 4.6875
103 1VBO MAN 4.69799
104 1VBO MAN MAN MAN 4.69799
105 1Y52 BTN 4.7619
106 1O98 2PG 4.89237
107 3IGZ 2PG 4.99109
108 3IGZ 3PG 4.99109
109 5AZC PGT 5
110 3ACL 3F1 5.06757
111 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 5.14286
112 2BHW XAT 5.17241
113 4O4Z N2O 5.19481
114 4WN5 MVC 5.21739
115 1OPB RET 5.22388
116 3GWN FAD 5.26316
117 5WGD EST 5.36398
118 5DXE EST 5.36398
119 5WGQ EST 5.36398
120 5DXG EST 5.36398
121 2AZ5 307 5.40541
122 5HYR EST 5.42636
123 2QA8 GEN 5.42636
124 2QZO KN1 5.42636
125 6C1R EFD 5.45024
126 3ET3 ET1 5.47945
127 4MGA 27L 5.4902
128 4TUZ 36J 5.4902
129 4MGD 27N 5.4902
130 4MG7 27H 5.4902
131 4MGB XDH 5.4902
132 4MG8 27J 5.4902
133 1RBL CAP 5.50459
134 5HV0 AKG 5.52995
135 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 5.55556
136 2BJ4 OHT 5.55556
137 1BWO LPC 5.55556
138 4TV1 36M 5.57769
139 3UUD EST 5.57769
140 5OKL PAM 5.6314
141 5LX9 OLB 5.6338
142 5LUN OGA 5.68182
143 3F5A SIA GAL NAG 5.69106
144 5VNF VAL THR SER VAL VAL 5.73248
145 5OCG 9R5 5.82011
146 3ET1 ET1 5.84192
147 5F2T PLM 5.84416
148 5TWO 7MV 5.88235
149 2PRG BRL 5.90406
150 6GNO XDI 5.92593
151 4DK7 0KS 6.07287
152 6BND OPE 6.10465
153 3KFF ZBT 6.17284
154 3KFF XBT 6.17284
155 5NCF 8T5 6.19469
156 1DTL BEP 6.21118
157 6CAM BGC 6.21469
158 3ZJX BOG 6.22837
159 1WDD CAP 6.25
160 2D81 RB3 6.28931
161 6FA4 D1W 6.35838
162 1JIL 485 6.42857
163 4RYV ZEA 6.45161
164 1EQ2 ADQ 6.45161
165 2J3M PRI 6.46853
166 2QK4 ATP 6.63717
167 4Q9N 0WE 6.71141
168 1KQW RTL 6.71642
169 2R5V HHH 6.72269
170 6BMM OLB 6.82594
171 4LO6 SIA GAL 6.84211
172 2CNT COA 6.875
173 3ZW2 NAG GAL FUC 6.89655
174 3ZW2 GLA NAG GAL FUC 6.89655
175 2IRY DGT 6.93069
176 5T7I LAT NAG GAL 7.09677
177 2A3I C0R 7.11462
178 5OCA 9QZ 7.14286
179 4R38 RBF 7.14286
180 1IR1 CAP 7.36842
181 6GG9 FMN 7.40741
182 4WUJ FMN 7.48299
183 3ZXE PGZ 7.5188
184 3JRS A8S 7.69231
185 4U0W 16G 7.72358
186 4ONT SIA GAL BGC 7.75194
187 5XQW 8EU 7.8341
188 4P6X HCY 7.84314
189 2V67 CAP 7.85714
190 2V63 CAP 7.85714
191 2V6A CAP 7.85714
192 2VDH CAP 7.85714
193 2V68 CAP 7.85714
194 1IR2 CAP 7.85714
195 4P6W MOF 7.93651
196 1SBR VIB 8
197 3HRD NIO 8.125
198 3T4L ZEA 8.14815
199 1UZD CAP 8.20895
200 5A04 BGC 8.25959
201 3NJQ NJQ 8.29016
202 4P3H 25G 8.29016
203 6BVM EBV 8.38323
204 6BVK EAV 8.38323
205 1XVB 3BR 8.48329
206 3KJQ B94 8.53659
207 5G5W R8C 8.57143
208 6G47 SIA 8.61244
209 5N9Z CAP 8.63309
210 5OYA CAP 8.63309
211 2W5T GP9 8.72641
212 2BS5 BGC GAL FUC 8.88889
213 5XJ7 87O 8.95522
214 1UZH CAP 9.01639
215 2PR5 FMN 9.09091
216 43CA NPO 9.40171
217 4FE2 AIR 9.41177
218 5H9P TD2 9.49367
219 5LDQ NAP 9.60452
220 4K55 H6P 9.67742
221 2HZQ STR 9.77011
222 3M3E GAL A2G NPO 9.93789
223 2YG2 S1P 10.4651
224 1I82 BGC BGC 10.582
225 5TVF CGQ 10.5882
226 6FIV 3TL 10.6195
227 4HBM 0Y7 10.8333
228 1QY1 PRZ 11.4943
229 5KEW 6SB 11.7021
230 5ACM MBT 11.7117
231 3T50 FMN 11.7188
232 3IWD M2T 11.7647
233 2C1Q BTN 11.9048
234 2Z6D FMN 12.3077
235 4I90 CHT 13.2013
236 2BVE PH5 13.4454
237 5LWY OLB 13.4454
238 4OAS 2SW 13.5417
239 2Z6C FMN 13.9535
240 3QH2 3NM 14.0271
241 5B09 4MX 14.4231
242 1B09 PC 14.5631
243 4IAW LIZ 14.8936
244 5YRV 5AD 15
245 1HBK MYR 15.7303
246 1HBK COA 15.7303
247 4LWU 20U 16.4706
248 1TID ATP 16.9118
249 1R1Q ACE ARG GLU PTR VAL ASN VAL 17
250 4P9Z NMI PTR 02K ASN NH2 17.094
251 1DZK PRZ 17.1975
252 2Z77 HE7 17.2662
253 1IS3 LAT 17.7778
254 6GR0 F8W 17.8161
255 2CB8 MYA 18.3908
256 5C1M CLR 18.4
257 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 18.4211
258 2GJ3 FAD 19.1667
259 1EI6 PPF 19.4581
260 6MJ7 ARG 20
261 4OGQ 7PH 20.6897
262 3T01 PPF 21.7799
263 5MWE TCE 24.2857
264 6CS9 PIO 24.3902
265 1N9L FMN 24.7706
266 1I7M CG 25.3731
267 4M1U A2G MBG 25.7143
268 3OLL EST 26.3158
269 2BOS GLA GAL GLC 27.9412
270 2BOS GLA GAL 27.9412
271 1M2Z BOG 28.5714
272 3GN8 DEX 28.5714
273 1M2Z DEX 28.5714
274 3DCT 064 33.3333
275 1EJH M7G 37.5
276 5Z84 CHD 38.9831
277 5ZCO CHD 38.9831
278 5W97 CHD 38.9831
279 5VEO AMP 47.1154
280 5EGH PC 47.3193
281 2GSU AMP 47.5827
282 4LQY AMP 49.1272
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