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Receptor
PDB id Resolution Class Description Source Keywords
2NPA 2.3 Å NON-ENZYME: SIGNAL_HORMONE THE CRYSTAL STRUCTURE OF THE HUMAN PPARAPLPHA LIGAND BINDING COMPLEX WITH A A-HYDROXYIMINO PHENYLPROPANOIC ACID HOMO SAPIENS PROTEIN-AGONIST COMPLEX TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF OXIME ETHERS OF ALPHA-ACYL-BETA-PHENYLPROPANOIC ACIDS AS PPAR DUAL BIOORG.MED.CHEM.LETT. V. 17 937 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MMB A:1201;
C:2201;
Valid;
Valid;
none;
none;
submit data
436.5 C25 H28 N2 O5 CCCO/...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NPA 2.3 Å NON-ENZYME: SIGNAL_HORMONE THE CRYSTAL STRUCTURE OF THE HUMAN PPARAPLPHA LIGAND BINDING COMPLEX WITH A A-HYDROXYIMINO PHENYLPROPANOIC ACID HOMO SAPIENS PROTEIN-AGONIST COMPLEX TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF OXIME ETHERS OF ALPHA-ACYL-BETA-PHENYLPROPANOIC ACIDS AS PPAR DUAL BIOORG.MED.CHEM.LETT. V. 17 937 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
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: MMB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MMB 1 1
2 544 0.454545 0.705882
3 UNT 0.409524 0.619718
4 570 0.40678 0.701493
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NPA; Ligand: MMB; Similar sites found with APoc: 180
This union binding pocket(no: 1) in the query (biounit: 2npa.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 3KO0 TFP None
3 5Y02 HBX None
4 4WG0 CHD None
5 3E2M E2M None
6 3RV5 DXC None
7 1MT1 AG2 None
8 6CS9 PIO None
9 2YLD CMO None
10 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.48148
11 4ORM ORO 1.48148
12 4ORM 2V6 1.48148
13 4ORM FMN 1.48148
14 5EO8 TFU 1.48148
15 4B7E OGA 1.48148
16 1TIQ COA 1.66667
17 3X01 AMP 1.85185
18 3QCP FAD 1.85185
19 2HHP FLC 1.85185
20 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.09205
21 3NB0 G6P 2.22222
22 2GWH PCI 2.22222
23 1EWF PC1 2.22222
24 1TV5 N8E 2.22222
25 5W7B MYR 2.59259
26 5OLK DTP 2.59259
27 3B99 U51 2.59259
28 4QWT ACD 2.59259
29 4JD3 PLM 2.59259
30 4JD3 COA 2.59259
31 5IJJ I6P 2.60417
32 1NF8 BOG 2.89855
33 5B0I BOG 2.96296
34 1ZED PNP 2.96296
35 2C78 PUL 2.96296
36 2AXR ABL 2.96296
37 2OZ5 7XY 3.04054
38 1XQP 8HG 3.125
39 2JFZ 003 3.13725
40 2JFZ DGL 3.13725
41 1EYQ NAR 3.15315
42 3ZLR X0B 3.16456
43 4PGK Y69 3.27869
44 6CGN DA 3.33333
45 2JC9 ADN 3.33333
46 5X3R 7Y3 3.41463
47 3B6C SDN 3.4188
48 4WQ2 3SU 3.46821
49 6A56 LAT 3.65854
50 3TDC 0EU 3.7037
51 5AZC PGT 3.7037
52 3HP9 CF1 3.7037
53 4EKQ NPO 3.7037
54 3UST FAD 3.74532
55 4MNS 2AX 3.77358
56 5UGW GSH 4
57 4JGP PYR 4.14747
58 3ROE THM 4.15094
59 5M37 9SZ 4.34783
60 5B4B LP5 4.43548
61 6CB2 OLC 4.44444
62 3H2K BOG 4.44444
63 6H8S FSZ 4.44444
64 2XXP DSL 4.44444
65 3IX9 MTX 4.73684
66 5EY0 GTP 4.81482
67 5V3Y 5V8 4.81482
68 2RH1 CLR 4.81482
69 6MPT C30 4.81482
70 6C7D EOJ 4.81482
71 1LNX URI 4.93827
72 1L0I PSR 5.12821
73 2YPO PHE 5.18518
74 1A05 IPM 5.18518
75 4V3I ASP LEU THR ARG PRO 5.44747
76 4LY9 1YY 5.55556
77 2JHP GUN 5.55556
78 4LY9 S6P 5.55556
79 2WYV NAD 5.74713
80 1T0S BML 5.81395
81 5IM3 DTP 5.92593
82 1DTL BEP 6.21118
83 4IA6 EIC 6.2963
84 6BR9 PGV 6.2963
85 3LDW ZOL 6.2963
86 5FH7 5XL 6.45161
87 1PZO CBT 6.46388
88 2BHW NEX 6.46552
89 3LLI FAD 6.51341
90 2YFB SIN 6.58915
91 1R6N 434 6.63507
92 4HBM 0Y7 6.66667
93 3G5N PB2 6.66667
94 6BR8 6OU 6.74603
95 6BR8 PGV 6.74603
96 2BCG GER 7.03704
97 1YYE 196 7.08955
98 2I0G I0G 7.393
99 1ZDT PEF 7.46888
100 4WT2 3UD 7.61905
101 4XCP PLM 7.64706
102 1R89 CTP 7.77778
103 1U3R 338 7.88382
104 2CB8 MYA 8.04598
105 1YMT DR9 8.13008
106 2PX6 DH9 8.14815
107 5CX6 CDP 8.14815
108 5HCV 60R 8.17121
109 4LWU 20U 8.23529
110 1NU4 MLA 8.24742
111 2A3I C0R 8.3004
112 4OAS 2SW 8.33333
113 4RYV ZEA 8.3871
114 3EYK EYK 8.51852
115 5CHR 4NC 8.75912
116 5N26 CPT 8.79121
117 5IUY BOG 8.88889
118 5FQK 6NT 9.29368
119 1RV1 IMZ 9.41177
120 3LA3 2FT 9.46502
121 4H07 IPH 9.74026
122 5YF9 NIO 10
123 2Y69 CHD 10.3093
124 4OGQ 7PH 10.6145
125 4OGQ SQD 10.6145
126 4OGQ 2WD 10.6145
127 4OGQ UMQ 10.6145
128 3ZJQ NCA 10.7692
129 4URX FK1 10.8108
130 5OCA 9QZ 11.0599
131 5EW9 5VC 11.1111
132 5NM7 GLY 11.2782
133 5MWE TCE 11.4286
134 4V1F BQ1 11.6279
135 2BJ4 OHT 11.9048
136 3RMK BML 12.0482
137 2Q2Y MKR 12.2222
138 2Q2Y ADP 12.2222
139 3W54 RNB 12.5926
140 2UW1 GVM 12.5926
141 2Z77 NCA 12.9496
142 5AAV GW5 13.0952
143 2QE4 JJ3 13.3065
144 5W97 CHD 13.5593
145 5Z84 CHD 13.5593
146 5ZCO CHD 13.5593
147 5ZCO TGL 13.5593
148 2DYR TGL 13.5593
149 3SAO NKN 13.75
150 3KP6 SAL 14.5695
151 1XVB 3BR 14.8148
152 4F4S EFO 17.1053
153 4WO4 JLS 19
154 5C9J DAO 19.1919
155 3HUJ AGH 19.1919
156 5WL1 CUY 19.1919
157 5WL1 D3D 19.1919
158 1YOK P6L 25
159 1YUC EPH 25.098
160 5UNJ RJW 26.1224
161 1ZDU P3A 26.1224
162 1M13 HYF 31.1111
163 3AQT RCO 33.3333
164 3KPE TM3 35.8974
165 1DB1 VDX 35.9073
166 3DCT 064 36.5957
167 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 36.9565
168 3OKI OKI 37.3391
169 3RUU 37G 37.5546
170 5ICK FEZ 37.5546
171 4DK7 0KS 39.2713
172 4OIV XX9 39.823
173 4YV5 SVR 40
174 2E2R 2OH 40
175 2O1V ADP 40
176 1S8G DAO 40
177 5NNT DPV 40.5405
178 1DKF BMS 41.2017
179 4G86 BNT 46.6667
180 4YSX E23 46.6667
Pocket No.: 2; Query (leader) PDB : 2NPA; Ligand: MMB; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 2npa.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1BWO LPC None
2 4YEF 4CQ None
3 5K7H IVC 0.865801
4 4DOL PLM 1.38249
5 4MRP GSH 1.85185
6 1TZD ADP 1.85185
7 4DR9 BB2 2.08333
8 3P9T TCL 2.28311
9 1U25 IHS 2.37389
10 2HZL PYR 2.59259
11 2Z49 AMG 2.59259
12 6CDZ CB3 2.6616
13 5G48 1FL 2.96296
14 3GXO MQA 3.33333
15 2CFM AMP 3.33333
16 4WGF HX2 3.41463
17 5YZ2 AMP 3.47222
18 2GJ5 VD3 3.7037
19 5OSW DIU 3.7037
20 1TMX HGX 4.07407
21 3V1S 0LH 4.44444
22 5MBC FMN 4.44444
23 3G58 988 4.44444
24 3HYW DCQ 4.81482
25 6GMN F4E 5.15464
26 2XKO AKG 5.40541
27 2YOO K2B 5.55556
28 4EIL FOL 5.55556
29 4DE3 DN8 5.70342
30 2V92 AMP 5.74713
31 2V92 ATP 5.74713
32 1YRX FMN 5.78512
33 2X1L MET 5.92593
34 5VE5 GSH 5.92593
35 5MIT NAP 6.2963
36 5MIT FAD 6.2963
37 4L77 CNL 6.66667
38 4QJR PIZ 7.34694
39 4NB5 2JT 7.60234
40 4OGN 2U5 7.61905
41 5AHS COA 7.77778
42 5J32 IPM 7.77778
43 6C0B PAM 8.33333
44 3FXU TSU 8.51852
45 2VWA PTY 8.91089
46 3IA4 MTX 9.25926
47 4DO1 ANN 9.25926
48 1ZOY UQ1 11.4286
49 4MA7 P2Z 14.0351
50 5KK4 44E 14.5833
51 1J78 OLA 17.4074
52 4OPC PGT 20
53 4OPC FDA 20
54 4G8R 96P 24.8148
55 3FS1 MYR 36.9565
56 2GBB CIT 40
57 5OM2 DXT 46.6667
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