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Receptor
PDB id Resolution Class Description Source Keywords
1K7L 2.5 Å EC: 2.3.1.48 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A C O-ACTIVATOR PEPTIDE. HOMO SAPIENS THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A COACTIVATOR PEPTIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS OF LIGAND BINDING SELECTIVITY BETWEEN THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 98 13919 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
544 A:469;
C:470;
E:501;
G:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
510.58 C31 H30 N2 O5 Cc1c(...
YT3 C:469;
E:469;
Invalid;
Invalid;
none;
none;
submit data
88.906 Y [Y+3]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K7L 2.5 Å EC: 2.3.1.48 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A C O-ACTIVATOR PEPTIDE. HOMO SAPIENS THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A COACTIVATOR PEPTIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS OF LIGAND BINDING SELECTIVITY BETWEEN THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 98 13919 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
14 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
15 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 544; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 544 1 1
2 570 0.657143 0.898305
3 GW4 0.54386 0.825397
4 MMB 0.454545 0.705882
5 L92 0.418182 0.650794
6 ZAA 0.404959 0.657534
7 RO7 0.4 0.734375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found with APoc: 287
This union binding pocket(no: 1) in the query (biounit: 1k7l.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 HBX None
2 5N8V KZZ None
3 4ZGM 32M None
4 4WG0 CHD None
5 2YLD CMO None
6 1N9L FMN None
7 1BWO LPC None
8 3E2M E2M None
9 5OF1 SAL None
10 3KO0 TFP None
11 4DOL PLM 1.38249
12 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.38889
13 4ORM ORO 1.38889
14 4ORM 2V6 1.38889
15 4ORM FMN 1.38889
16 3BMO AX4 1.38889
17 4UCC ZKW 1.71674
18 3X01 AMP 1.73611
19 1X8D RNS 1.92308
20 2GWH PCI 2.08333
21 2V95 HCY 2.08333
22 1TV5 N8E 2.08333
23 3NB0 G6P 2.08333
24 1EWF PC1 2.08333
25 4MRP GSH 2.08333
26 2PYW SR1 2.08333
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.09205
28 1LQY BB2 2.17391
29 6FK6 DOK 2.43056
30 3E85 BSU 2.53165
31 1XX4 BAM 2.68199
32 1ZED PNP 2.77778
33 5G48 1FL 2.77778
34 5VRH OLB 2.77778
35 4DXJ IPE 2.77778
36 1NF8 BOG 2.89855
37 2Z9V PXM 3.125
38 1XQP 8HG 3.125
39 6CGN DA 3.125
40 5KD8 TNR 3.125
41 3Q2H QHF 3.125
42 2JFZ DGL 3.13725
43 2JFZ 003 3.13725
44 1EYQ NAR 3.15315
45 3ZLR X0B 3.16456
46 5TVI O8N 3.26087
47 4I67 G G G RPC 3.44828
48 5K7H IVC 3.4632
49 4WQ2 3SU 3.46821
50 3TDC 0EU 3.47222
51 5AZC PGT 3.47222
52 3QCP FAD 3.47222
53 5OSW DIU 3.47222
54 5YZ2 AMP 3.47222
55 1E4I NFG 3.47222
56 6A56 LAT 3.65854
57 3UST FAD 3.74532
58 4MNS 2AX 3.77358
59 1YC4 43P 3.78788
60 6DIO CIT 3.81944
61 1TMX HGX 3.81944
62 3GBE NOJ 3.81944
63 4O4Z N2O 3.8961
64 2RKN LP3 3.8961
65 4DOO DAO 3.90244
66 5UGW GSH 4
67 4UA3 COA 4.12371
68 3ROE THM 4.15094
69 5EK3 5PK 4.16667
70 6CB2 OLC 4.16667
71 5X13 HC4 4.25532
72 1XMY ROL 4.27136
73 1XM4 PIL 4.27136
74 5M37 9SZ 4.34783
75 5B4B LP5 4.43548
76 2RH1 CLR 4.51389
77 3CHT 4NB 4.51389
78 3B99 U51 4.51389
79 4OB6 S2T 4.51389
80 3PXP MYR 4.51389
81 6C7D EOJ 4.51389
82 4IHL 1F5 4.68085
83 5EY0 GTP 4.74453
84 5C1M OLC 4.86111
85 1A05 IPM 4.86111
86 2P1C GG3 4.86111
87 2AK3 AMP 4.86726
88 1LNX URI 4.93827
89 3MBG FAD 5.03597
90 1L0I PSR 5.12821
91 2JHP GUN 5.20833
92 4LY9 1YY 5.20833
93 4LY9 S6P 5.20833
94 6GMN F4E 5.20833
95 1LOX RS7 5.20833
96 3RLF MAL 5.20833
97 1N8V BDD 5.35714
98 4V3I ASP LEU THR ARG PRO 5.44747
99 3T58 FAD 5.55556
100 4L77 CNL 5.55556
101 2HFK E4H 5.55556
102 3F8C HT1 5.55556
103 5X80 SAL 5.625
104 3OGN 3OG 5.64516
105 4DE3 DN8 5.70342
106 4IA6 EIC 5.90278
107 5IM3 DTP 5.90278
108 6BR9 6OU 5.90278
109 3LDW ZOL 5.90278
110 3RDE OYP 5.90278
111 5UC4 83S 5.90909
112 2XEM SSV 6
113 3I6B KDO 6.11111
114 3LLI FAD 6.13027
115 2Z6D FMN 6.15385
116 1DTL BEP 6.21118
117 1PZO CBT 6.46388
118 2BCG GER 6.59722
119 1R6N 434 6.63507
120 5V3Y 5V8 6.64336
121 4HBM 0Y7 6.66667
122 5I8F ML1 6.66667
123 6BR8 6OU 6.74603
124 6BR8 PGV 6.74603
125 4WGF HX2 6.82927
126 4JE7 BB2 7.1066
127 5L7G 6QE 7.29167
128 3G5N PB2 7.29167
129 5J32 IPM 7.29167
130 2BYC FMN 7.29927
131 4QJR PIZ 7.34694
132 5W0E 9U4 7.43243
133 1ZDT PEF 7.46888
134 5G5W R8C 7.5
135 4NB5 2JT 7.60234
136 4WT2 3UD 7.61905
137 4OGN 2U5 7.61905
138 3ZGJ RMN 7.63889
139 5CX6 CDP 7.63889
140 1ZPD CIT 7.63889
141 6MVU K4V 7.63889
142 4XCP PLM 7.64706
143 3EYK EYK 7.98611
144 3IX9 MTX 7.98611
145 2CB8 MYA 8.04598
146 1YMT DR9 8.13008
147 2BHW NEX 8.18966
148 4LWU 20U 8.23529
149 1NU4 MLA 8.24742
150 1XW6 GSH 8.25688
151 5XXH E0D 8.27068
152 4OAS 2SW 8.33333
153 3B6C SDN 8.33333
154 1TIQ COA 8.33333
155 5IUY BOG 8.33333
156 5B25 4QJ 8.33333
157 3N7S 3N7 8.33333
158 4RYV ZEA 8.3871
159 3RY9 1CA 8.4
160 1SR7 MOF 8.49421
161 4OAR 2S0 8.52713
162 3E70 GDP 8.68056
163 5CHR 4NC 8.75912
164 4E2J MOF 8.8
165 3GN8 DEX 8.83534
166 5UFS 1TA 8.87097
167 1M48 FRG 9.02256
168 2Q1H AS4 9.2
169 5V4R MGT 9.25926
170 3IA4 MTX 9.25926
171 1NHZ 486 9.28571
172 1RV1 IMZ 9.41177
173 3SQP 3J8 9.52381
174 1GZ4 FUM 9.52381
175 2GJ3 FAD 10
176 3G0I VPR 10.0694
177 1M2Z BOG 10.1167
178 1M2Z DEX 10.1167
179 4P6X HCY 10.1961
180 5KAU RHQ 10.303
181 4P6W MOF 10.3175
182 3KV4 OGA 10.7639
183 5GOO FRU 10.7639
184 5V03 658 10.7843
185 5UC1 486 10.8108
186 6CIB ADP 10.8753
187 2VWA PTY 10.8911
188 2WPX ACO 10.9145
189 5NM7 GLY 11.2782
190 5MWE TCE 11.4286
191 4V1F BQ1 11.6279
192 4OGQ 7PH 11.7318
193 4OGQ 1O2 11.7318
194 4OGQ SQD 11.7318
195 4OGQ 2WD 11.7318
196 4OGQ UMQ 11.7318
197 3W54 RNB 11.8056
198 5TDU PCR 11.9048
199 4LSJ LSJ 12.0155
200 3RMK BML 12.0482
201 4YDQ HFG 12.1528
202 4IBF 1D5 12.4031
203 6D5L FW7 12.5749
204 6D5M FW4 12.5749
205 6D5J FV4 12.5749
206 6D5H FV7 12.5749
207 6D56 FVM 12.5749
208 6D5E FVG 12.5749
209 6D59 FVJ 12.5749
210 6BVJ EAS 12.5749
211 6D5G FVD 12.5749
212 6D55 FWA 12.5749
213 6BVL EBY 12.5749
214 5OKL PAM 12.8472
215 6FS0 E4W 13.0233
216 5AAV GW5 13.0952
217 4MA7 P2Z 13.1579
218 2QE4 JJ3 13.3065
219 2AX9 BHM 13.6719
220 1XVB 3BR 13.8889
221 2Y69 CHD 14.2857
222 5Z84 CHD 14.2857
223 5ZCO CHD 14.2857
224 5W97 CHD 14.2857
225 5ZCO PEK 14.2857
226 5VE5 GSH 14.2857
227 3KP6 SAL 14.5695
228 5KK4 44E 14.5833
229 4QXB OGA 14.7059
230 2ALG DAO 16.3043
231 1J78 VDY 16.3194
232 4F4S EFO 17.1053
233 1HBK MYR 17.9775
234 5C9J DAO 18.1818
235 4OPC FDA 18.75
236 2BJ4 OHT 20.1389
237 3AQT RCO 23.8095
238 4QWT ACD 23.8095
239 5TEF GTG 23.8095
240 6CDZ CB3 23.8095
241 1YOK P6L 25
242 1YUC EPH 25.098
243 4UDB CV7 26.1029
244 5UNJ RJW 26.1224
245 1ZDU P3A 26.1224
246 3PMA SCR 27.5862
247 2WOR 2AN 28.5714
248 1T0S BML 28.5714
249 5LX9 OLB 28.5714
250 1S8G DAO 28.5714
251 2GBB CIT 28.5714
252 2PX6 DH9 28.5714
253 4YV5 SVR 28.5714
254 5LWY OLB 28.5714
255 4G86 BNT 33.3333
256 4YSX E23 33.3333
257 5OLK DTP 33.3333
258 2Z7I 742 33.3333
259 4EIL FOL 33.3333
260 1JU4 BEZ 33.3333
261 2E2R 2OH 34.0164
262 3VRV YSD 34.3173
263 3KPE TM3 35.8974
264 1DB1 VDX 35.9073
265 3FS1 MYR 36.9565
266 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 36.9565
267 1N83 CLR 37.037
268 3OKI OKI 37.3391
269 5OM2 DXT 38.0952
270 2XN5 FUN 38.0952
271 3R9V DXC 38.0952
272 5NTW 98N 38.5214
273 4S15 4D8 39.0625
274 3KFC 61X 39.1304
275 3FAL REA 39.8496
276 3FAL LO2 39.8496
277 5IXK 6EW 39.9123
278 5NTP 98E 40.3361
279 5NNT DPV 40.5405
280 1DKF BMS 41.2017
281 5E70 RCD 42.8571
282 3AHQ FAD 42.8571
283 3KMZ EQO 47.3684
284 5OCA 9QZ 47.619
285 2O1V ADP 47.619
286 5EW9 5VC 47.619
287 4YUS FMN 47.619
Pocket No.: 2; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 1k7l.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2HFN FMN None
2 5EO8 TFU 1.38889
3 4GN8 ASO 1.38889
4 5B0I BOG 2.77778
5 3GXO MQA 3.125
6 5TVI MYR 3.26087
7 4JZB IPE 3.47222
8 6F6E PLM 3.47222
9 6H8S FSZ 4.16667
10 3SFI 3SF 4.23729
11 4AF5 CIT 4.73684
12 3SE5 ANP 4.87805
13 3P7N FMN 5.03876
14 2XKO AKG 5.40541
15 2XHK AKG 5.40541
16 6BR9 PGV 5.90278
17 3D9F N6C 6.16438
18 3D9F FAD 6.16438
19 1JBU BEN 6.34921
20 4KIB 56D 7.28291
21 4LAE 1VM 7.78443
22 4LAE NAP 7.78443
23 4J26 EST 7.91667
24 2CIX CEJ 9.375
25 3LA3 2FT 9.46502
26 5KOD IAC 9.52381
27 4XU6 TDA 10.9524
28 3GWL FAD 11.3208
29 4YDQ ANP 12.1528
30 6BVI EC4 12.5749
31 1XVB BHL 13.8889
32 5XJ7 87O 14.2857
33 2UW1 GVM 14.497
34 3LQV ADE 22.6087
35 2QK4 ATP 28.5714
36 2VDY HCY 42.8571
Pocket No.: 3; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found with APoc: 47
This union binding pocket(no: 3) in the query (biounit: 1k7l.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 5MT9 SRO None
2 5Y02 MXN None
3 2QQC AG2 None
4 5DCH 1YO 2.08333
5 2F7A BEZ 2.15517
6 5W7B MYR 2.43056
7 4RUS NDG 2.52101
8 3LN0 52B 2.77778
9 5IKR ID8 2.77778
10 2OZ5 7XY 3.04054
11 5HCN DAO 3.06513
12 4PYA 2X3 3.10559
13 5IJJ I6P 3.125
14 3HP9 CF1 3.47222
15 1GNI OLA 3.47222
16 4XH0 ADP 3.47222
17 6FBA D48 3.47222
18 2GJ5 VD3 3.7037
19 2HHP FLC 4.16667
20 3G58 988 4.16667
21 5MTE BB2 4.37956
22 6C1R EFD 4.51389
23 2YOO K2B 5.20833
24 2WG9 OCA 5.38462
25 4LH7 1X8 6.25
26 5AHS COA 7.29167
27 5MWY YNU 7.29167
28 4M51 BEZ 7.98611
29 3BPX SAL 8.10811
30 3G5K BB2 8.19672
31 4DO1 ANN 8.68056
32 5EE7 5MV 8.68056
33 5N26 CPT 8.79121
34 5FQK 6NT 9.29368
35 4X8D AVI 11.1111
36 4URX FK1 11.3514
37 1ZOY UQ1 11.4286
38 6BVM EBV 12.5749
39 6BVK EAV 12.5749
40 6D5V FVY 12.5749
41 3V49 PK0 13.1579
42 4G8R 96P 17.8191
43 5U9J GER 28.5714
44 2XN3 ID8 38.0952
45 3BJC WAN 38.0952
46 3SHZ 5CO 38.0952
47 3L0E G58 41.1067
Pocket No.: 4; Query (leader) PDB : 1K7L; Ligand: 544; Similar sites found with APoc: 35
This union binding pocket(no: 4) in the query (biounit: 1k7l.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1MT1 AG2 None
2 1TUK PGM None
3 2PR5 FMN None
4 1N13 AG2 None
5 1Q8A HCS 1.38889
6 2Z49 AMG 2.43056
7 2PFC PLM 2.73224
8 5VRH PLM 2.77778
9 2JC9 ADN 3.125
10 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 3.81944
11 3NJQ NJQ 4.14508
12 3ZQE DXC 4.86111
13 2OKL BB2 4.86486
14 2Z6C FMN 5.42636
15 3PDB OAA 5.55556
16 1YRX FMN 5.78512
17 5N7O 69Y 6.33484
18 5SVV FMN 6.56934
19 4FGC PQ0 6.66667
20 4V1T ADP 7.29167
21 3FXU TSU 7.98611
22 2ZL4 ALA ALA ALA ALA 8.16327
23 4DNJ ANN 8.68056
24 1MID LAP 9.89011
25 1Y7P RIP 11.2108
26 4GCZ FMN 12.5
27 4RJD TFP 13.6364
28 2D5X L35 14.1844
29 5URY PAM 14.3836
30 3HYW DCQ 19.0476
31 1SYN F89 23.8095
32 6GG9 FMN 28.5714
33 1T27 PCW 38.0952
34 5EEH P9P 42.8571
35 3SLS 77D 42.8571
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