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Receptor
PDB id Resolution Class Description Source Keywords
3ET1 2.5 Å EC: 2.3.1.48 STRUCTURE OF PPARALPHA WITH 3-[5-METHOXY-1-(4-METHOXY- BENZENESULFONYL)-1H-INDOL-3-YL]-PROPIONIC ACID HOMO SAPIENS PPAR PPARA PPARALPHA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR DNA- BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACYLTRANSFERASE ALTERNATIVE SPLICING CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASEUBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ET1 A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
389.422 C19 H19 N O6 S COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ET1 2.5 Å EC: 2.3.1.48 STRUCTURE OF PPARALPHA WITH 3-[5-METHOXY-1-(4-METHOXY- BENZENESULFONYL)-1H-INDOL-3-YL]-PROPIONIC ACID HOMO SAPIENS PPAR PPARA PPARALPHA DRUG DISCOVERY DIABETES ADIPONECTIN METABOLIC DISEASE FRAGMENT-BASED DRUG DISCOVERY SCAFFOLD-BASED DRUG DISCOVERY ACTIVATOR DNA- BINDING METAL-BINDING NUCLEUS POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERACYLTRANSFERASE ALTERNATIVE SPLICING CHROMOSOMAL REARRANGEMENT PHOSPHOPROTEIN PROTO-ONCOGENE TRANSFERASEUBL CONJUGATION TRANSCRIPTION/TRANSFERASE COMPLEX
Ref.: SCAFFOLD-BASED DISCOVERY OF INDEGLITAZAR, A PPAR PAN-ACTIVE ANTI-DIABETIC AGENT PROC.NATL.ACAD.SCI.USA V. 106 262 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
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: ET1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ET1 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ET1; Ligand: ET1; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 3et1.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 HBX None
2 5MT9 SRO None
3 5MT9 ARG None
4 3KO0 TFP None
5 3E2M E2M None
6 3RET SAL None
7 3RET PYR None
8 1ZEI CRS None
9 4UCC ZKW 1.71674
10 2VDY HCY 1.71821
11 1EWF PC1 2.06186
12 6ARJ BW4 2.06186
13 1U25 IHS 2.06186
14 6ARJ SAH 2.06186
15 3P9T TCL 2.28311
16 5X20 AOT 2.4055
17 4JD3 PLM 2.4055
18 2HZL PYR 2.4055
19 5OLK DTP 2.4055
20 1ZED PNP 2.74914
21 2C78 PUL 2.74914
22 3LN0 52B 2.74914
23 5VRH OLB 2.74914
24 3WYJ H78 2.7668
25 1NF8 BOG 2.89855
26 2WOR 2AN 3
27 6CGN DA 3.09278
28 4ORM ORO 3.43643
29 4ORM 2V6 3.43643
30 4ORM FMN 3.43643
31 3QCP FAD 3.43643
32 5AZC PGT 3.43643
33 4MNS 2AX 3.77358
34 5HC0 NPO 3.78007
35 5AE2 FAD 3.78007
36 5AE2 FYC 3.78007
37 4WVO 3UZ 3.78007
38 3WDM ADN 3.83142
39 5TO8 7FM 3.90071
40 3E8T UQ8 4.09091
41 4Y30 49L 4.12371
42 4Y30 SAH 4.12371
43 6H8S FSZ 4.12371
44 3G58 988 4.12371
45 5B4B LP5 4.43548
46 2RH1 CLR 4.46735
47 1EYQ NAR 4.5045
48 3O01 DXC 4.811
49 3B9Z CO2 4.811
50 5JE0 SAH 4.8583
51 5JE0 AZ8 4.8583
52 1LNX URI 4.93827
53 1L0I PSR 5.12821
54 2JHP GUN 5.15464
55 4LY9 S6P 5.15464
56 4LY9 1YY 5.15464
57 3DST GRG 5.15464
58 1N8V BDD 5.35714
59 4IS0 1R4 5.39419
60 2E3N 6CM 5.4902
61 2XN5 FUN 5.49828
62 3T58 FAD 5.49828
63 4DE3 DN8 5.70342
64 4IA6 EIC 5.84192
65 5LIA 6XN 5.84192
66 5IM3 DTP 5.84192
67 2XEM SSV 6
68 3LLI FAD 6.13027
69 3G5N PB2 6.18557
70 1DTL BEP 6.21118
71 2BCG GER 6.52921
72 1R6N 434 6.63507
73 5V3Y 5V8 6.64336
74 4FGC PQ0 6.66667
75 5MWY YNU 7.2165
76 5C2H 4XU 7.2165
77 4QJR PIZ 7.34694
78 1ZDT PEF 7.46888
79 5G5W R8C 7.5
80 5CX6 CDP 7.56014
81 1ZPD CIT 7.56014
82 4XCP PLM 7.64706
83 4J24 EST 7.91667
84 4J26 EST 7.91667
85 1YMT DR9 8.13008
86 1NU4 MLA 8.24742
87 4M73 M72 8.24742
88 4M73 SAH 8.24742
89 3RY9 1CA 8.4
90 1SR7 MOF 8.49421
91 4OAR 2S0 8.52713
92 3SE5 ANP 8.53659
93 2HFK E4H 8.59107
94 2J1P GRG 8.59107
95 4E2J MOF 8.8
96 3GN8 DEX 8.83534
97 5UFS 1TA 8.87097
98 2VWA PTY 8.91089
99 5V4R MGT 9.25926
100 1NHZ 486 9.28571
101 1RV1 IMZ 9.41177
102 3R1V AZB 9.44882
103 2Q1H AS4 9.6
104 4XIZ LPP 10
105 2UW1 GVM 10.0592
106 1M2Z DEX 10.1167
107 1M2Z BOG 10.1167
108 4P6X HCY 10.1961
109 2Y69 CHD 10.3093
110 4P6W MOF 10.3175
111 4OGQ 7PH 10.6145
112 5UC1 486 10.8108
113 5NM7 GLY 11.2782
114 2Q2Y MKR 11.3402
115 2Q2Y ADP 11.3402
116 3W54 RNB 11.6838
117 5K7H IVC 11.6883
118 4LSJ LSJ 12.0155
119 5LX9 OLB 12.0275
120 5LWY OLB 12.0275
121 5AAV GW5 13.0952
122 3V49 PK0 13.1579
123 4MA7 P2Z 13.1579
124 2QE4 JJ3 13.3065
125 4RW3 SHV 13.4021
126 2QZT PLM 13.5135
127 5Z84 CHD 13.5593
128 5ZCO CHD 13.5593
129 5W97 CHD 13.5593
130 2AX9 BHM 13.6719
131 1XVB 3BR 13.7457
132 3KP6 SAL 14.5695
133 4RJD TFP 15.1515
134 4ZGM 32M 16.129
135 1HBK MYR 17.9775
136 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 19.1919
137 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 19.1919
138 5L7G 6QE 23.2787
139 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 23.2787
140 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 24.4898
141 1YOK P6L 25
142 1T27 PCW 25
143 1YUC EPH 25.098
144 4UDB CV7 26.1029
145 5UNJ RJW 26.1224
146 1ZDU P3A 26.1224
147 2BJ4 OHT 29.7619
148 5OCA 9QZ 31.25
149 2IDO TMP 31.25
150 2O4J VD4 31.9588
151 3JZB 4HY 32.5843
152 1N46 PFA 33.3333
153 6FX0 E9T 33.3333
154 3VRV YSD 34.3173
155 2R40 20E 35.3383
156 1DB1 VDX 35.9073
157 3FS1 MYR 36.9565
158 3OKI OKI 37.3391
159 5APK 76E 37.3585
160 2E2R 2OH 37.5
161 2GBB CIT 37.5
162 5NTW 98N 38.5214
163 4S15 4D8 38.6719
164 3KFC 61X 39.1304
165 1N83 CLR 39.2593
166 3FAL LO2 39.8496
167 3FAL REA 39.8496
168 5IXK 6EW 39.9123
169 5NTP 98E 40.3361
170 1DKF BMS 40.8511
171 3L0E G58 41.1067
172 1FCZ 156 41.2766
173 3R9V DXC 50
Pocket No.: 2; Query (leader) PDB : 3ET1; Ligand: ET1; Similar sites found with APoc: 151
This union binding pocket(no: 2) in the query (biounit: 3et1.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5ET3 60C None
3 1UVC STE None
4 3KYQ DPV None
5 1UO5 PIH None
6 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.37457
7 1Q7E MET 1.37457
8 1Q1Y BB2 1.57068
9 3X01 AMP 1.71821
10 1I0B PEL 1.71821
11 5XJ7 87O 1.99005
12 2GWH PCI 2.06186
13 4QWT ACD 2.06186
14 2Q8G AZX 2.06186
15 5DCH 1YO 2.08333
16 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.09205
17 2YLD CMO 2.3622
18 2BP1 FLC 2.4055
19 1GVE CIT 2.4055
20 5W7B MYR 2.4055
21 5CSD ACD 2.51572
22 5IF4 6AK 2.51572
23 1MT1 AG2 2.65487
24 1XX4 BAM 2.68199
25 5G48 1FL 2.74914
26 2OG7 SIN 2.74914
27 1UUO BRF 3.09278
28 5OHJ 9VE 3.09278
29 3ZLR X0B 3.16456
30 1FK5 OLA 3.22581
31 5TVI MYR 3.26087
32 5TVI O8N 3.26087
33 4PGK Y69 3.27869
34 4WGF HX2 3.41463
35 1GNI OLA 3.43643
36 5OM2 DXT 3.43643
37 3LXI CAM 3.43643
38 5OSW DIU 3.43643
39 1TV5 N8E 3.43643
40 3HP9 CF1 3.43643
41 4ZBR NPS 3.43643
42 4ZBR DIF 3.43643
43 3E3U NVC 3.5533
44 5N5U 7N8 3.78007
45 6ADI 9UO 3.81862
46 4O4Z N2O 3.8961
47 5UGW GSH 4
48 2XXP DSL 4.12371
49 5EK3 5PK 4.12371
50 3G4G D71 4.12371
51 3NJQ NJQ 4.14508
52 3IX9 MTX 4.21053
53 5MTE BB2 4.37956
54 6A0S NDP 4.46735
55 3Q8G PEE 4.46735
56 3IIS PID 4.63576
57 5M36 9SZ 4.80349
58 3G5D 1N1 4.8951
59 6GMN F4E 5.15464
60 4V3I ASP LEU THR ARG PRO 5.44747
61 5IBE 69M 5.49828
62 2X34 UQ8 5.52486
63 2X32 OTP 5.58659
64 3W68 VIV 5.6391
65 4DE2 DN3 5.70342
66 1T0S BML 5.81395
67 3SQP 3J8 5.84192
68 6BR9 PGV 5.84192
69 4JX1 CAH 5.84192
70 4JX1 CAM 5.84192
71 1R5L VIV 6.18557
72 4YDU ADP 6.18557
73 4YMU ARG 6.36364
74 2V57 PRL 6.52921
75 2NW9 FT6 6.52921
76 3MAG 3MA 6.52921
77 2EVL GAL SPH EIC 6.69856
78 6BR8 PGV 6.74603
79 2QJY UQ2 6.95187
80 1XMY ROL 7.2165
81 5C2H 4PX 7.2165
82 1XM4 PIL 7.2165
83 1XMU ROF 7.2165
84 5U97 PIT 7.2165
85 4OHU NAD 7.26644
86 4OHU 2TK 7.26644
87 1YP0 PEF 7.53138
88 2P1C GG3 7.56014
89 2OZ5 7XY 7.90378
90 5IUY BOG 8.24742
91 3GXO MQA 8.40108
92 3E70 GDP 8.59107
93 4DNJ ANN 8.59107
94 4DO1 ANN 8.59107
95 5CHR 4NC 8.75912
96 3WHB DCC 8.76289
97 5N26 CPT 8.79121
98 6CB2 OLC 8.93471
99 1XZ3 ICF 9.1954
100 5KD8 TNR 9.27835
101 1OW4 2AN 9.30233
102 4XNV BUR 9.62199
103 2XCG XCG 9.62199
104 3TGE TGE 9.62199
105 3SFI 3SF 9.74576
106 3KXC PLM 9.79381
107 3B6C SDN 9.82906
108 5KAU RHQ 10.303
109 2JC9 ADN 10.3093
110 4OGQ 1O2 10.6145
111 4OGQ 2WD 10.6145
112 4OGQ UMQ 10.6145
113 1PJS SAH 10.6529
114 5EW9 5VC 11.0701
115 5C1M OLC 11.2
116 4URX FK1 11.3514
117 5MWE TCE 11.4286
118 3RMK BML 12.0482
119 1XON PIL 12.3711
120 6BVK EAV 12.5749
121 6BVM EBV 12.5749
122 6BVI EC4 12.5749
123 6BVL EBY 12.5749
124 6BVJ EAS 12.5749
125 2V5E SCR 12.8713
126 5X80 SAL 13.125
127 4RW3 TDA 13.4021
128 5Z84 PGV 13.5593
129 2DYS PGV 13.5593
130 1XVB BHL 13.7457
131 2ALG DAO 16.3043
132 4F4S EFO 17.1053
133 6B4H IHP 17.8082
134 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 19
135 5C9J DAO 19.1919
136 3G08 FEE 19.1919
137 5WL1 D3D 19.1919
138 5WL1 CUY 19.1919
139 3QUZ QUV 19.1919
140 5U98 1KX 19.1919
141 3RUG DB6 19.1919
142 2A1L PCW 25
143 1G2N EPH 28.7879
144 1HG4 LPP 29.3907
145 3AQT RCO 31.25
146 4Q0A 4OA 32.646
147 5XPL 8C9 34.3173
148 2R40 EPH 35.3383
149 5K13 6Q7 39.4309
150 5NNT DPV 40.5405
151 1DKF OLA 40.8511
152 2Z7I 742 50
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