Receptor
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA X-RAY CRYSTAL STRUCTURE PARTIAL AGONIST ACTIVATOR ALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERINT131 TRANSCRIPTION/TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA J.MOL.BIOL. V. 386 1301 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:478;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
Z12 A:1;
 Valid;
 none;
 Ki = 10 nM
514.209 C21 H12 Cl4 N2 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FUR 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF PPARG IN COMPLEX WITH INT131 HOMO SAPIENS NUCLEAR RECEPTOR PPARGAMMA X-RAY CRYSTAL STRUCTURE PARTIAL AGONIST ACTIVATOR ALTERNATIVE SPLICING DIABETES MELLITUS DISEASE MUTATION DNA-BINDING METAL-BINDING NUCLEUS OBESITY PHOSPHOPROTEIN POLYMORPHISM RECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC ZINC-FINGERINT131 TRANSCRIPTION/TRANSCRIPTION REGULATOR COMPLEX
Ref.: INT131: A SELECTIVE MODULATOR OF PPAR GAMMA J.MOL.BIOL. V. 386 1301 2009
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
2 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
3 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
4 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
5 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
6 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
7 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
8 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
9 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
10 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
11 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
12 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
13 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3G8I ic50 = 0.038 uM RO7 C24 H23 N O5 S Cc1c(nc(o1....
2 3FEI ic50 = 0.02 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
3 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
4 2Q59 - 240 C28 H24 F3 N O6 Cc1c(c2cc(....
5 1ZGY ic50 = 0.5 uM BRL C18 H19 N3 O3 S CN(CCOc1cc....
6 3FEJ Ki = 0.74 uM CTM C22 H22 Cl N O4 S CCO[C@@H](....
7 3CS8 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
8 3FUR Ki = 10 nM Z12 C21 H12 Cl4 N2 O3 S c1ccc2c(c1....
9 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
10 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
11 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
12 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z12; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Z12 1 1
2 7KK 0.650602 0.967213
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FUR; Ligand: Z12; Similar sites found: 180
This union binding pocket(no: 1) in the query (biounit: 3fur.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OWK NGA 0.01097 0.45416 None
2 4WG0 CHD 0.01065 0.44335 None
3 5N8V KZZ 0.01528 0.43614 None
4 4UYG 73B 0.02301 0.43067 None
5 1OGX EQU 0.02898 0.41033 None
6 3MEH THP 0.04662 0.40287 None
7 4DR9 BB2 0.04522 0.40043 1.5625
8 3AJ6 NGA 0.003379 0.48455 1.83824
9 4OKD GLC GLC GLC 0.01242 0.44283 1.83824
10 5K53 STE 0.009018 0.4223 1.9084
11 2QES ADE 0.01982 0.43016 1.91571
12 3FIU POP 0.02286 0.43346 2.00803
13 3L1N PLM 0.02738 0.42644 2.06186
14 3G5K BB2 0.03548 0.40584 2.18579
15 1CZA ADP 0.01299 0.44794 2.20588
16 3V1S 0LH 0.02614 0.42913 2.20588
17 3TII ANP 0.03367 0.41376 2.20588
18 3B6C SDN 0.0008462 0.51003 2.5641
19 3SQP 3J8 0.02126 0.43345 2.57353
20 1XMY ROL 0.02179 0.42778 2.57353
21 3HP9 CF1 0.02892 0.42613 2.57353
22 3NHB ADP 0.03992 0.41947 2.57353
23 1XM4 PIL 0.02761 0.41478 2.57353
24 1XMU ROF 0.036 0.40552 2.57353
25 3IX9 MTX 0.0009339 0.47643 2.63158
26 3W68 VIV 0.0111 0.41228 2.63158
27 5E5U MLI 0.006779 0.44375 2.65152
28 3QH2 3NM 0.04796 0.41277 2.71493
29 4TTQ ATP 0.0281 0.41795 2.7907
30 3RDE OYP 0.002011 0.44555 2.94118
31 2XN5 FUN 0.01207 0.43743 2.94118
32 5K0S 0OU 0.01905 0.41305 2.94118
33 1ML4 PAL 0.04191 0.41225 2.94118
34 4MIX UD1 0.0312 0.4087 2.94118
35 3IA4 MTX 0.005052 0.44874 3.08642
36 3NJQ NJQ 0.01978 0.41543 3.10881
37 4ZGR NGA GAL 0.01156 0.45184 3.23887
38 4UYF 73B 0.04417 0.41588 3.24675
39 3AQT RCO 0.04467 0.4149 3.26531
40 2YDW WSH 0.004634 0.45487 3.26797
41 2D24 XYS XYS 0.002727 0.49125 3.30882
42 5MUA GAL 0.02189 0.42766 3.30882
43 4WZ6 ATP 0.04322 0.41743 3.30882
44 4WGF HX2 0.01297 0.43947 3.41463
45 3U3U EAH 0.02007 0.40894 3.43348
46 4I67 G G G RPC 0.004953 0.45784 3.44828
47 5B4B LP5 0.0008882 0.44179 3.62903
48 5DCH 1YO 0.02574 0.42965 3.64583
49 3TDC 0EU 0.0004838 0.51961 3.67647
50 1J78 OLA 0.004534 0.48615 3.67647
51 5CQG 55C 0.03389 0.428 3.67647
52 2XAU ADP 0.01514 0.42466 3.67647
53 4DOO DAO 0.0254 0.40696 3.90244
54 4URN NOV 0.03876 0.41798 4
55 2FDW D3G 0.01691 0.43376 4.04412
56 2Q4X HMH 0.03338 0.42533 4.0724
57 1D1G MTX 0.03902 0.40693 4.16667
58 2HHP FLC 0.004195 0.45019 4.41176
59 5AHS COA 0.01671 0.4225 4.41176
60 5VOM 9GY 0.006844 0.45993 4.69799
61 5EY0 GTP 0.01726 0.4292 4.74453
62 3LXI CAM 0.01281 0.44554 4.77941
63 5FJJ MAN 0.01455 0.43638 4.77941
64 4KRG SAH 0.02176 0.41337 4.77941
65 4I6H 1C8 0.0337 0.40094 4.77941
66 3B5J 12D 0.04714 0.41319 4.93827
67 1YRX FMN 0.01938 0.41588 4.95868
68 2BYC FMN 0.01553 0.42776 5.10949
69 2QJY UQ2 0.01817 0.43637 5.14706
70 1OLM VTQ 0.003527 0.42284 5.14706
71 1PK8 ATP 0.01386 0.40275 5.14706
72 5U5G NAP 0.00882 0.40144 5.14706
73 4NSQ COA 0.03196 0.40207 5.26316
74 5A7C 5D4 0.0383 0.41404 5.30973
75 3NBC LAT 0.01096 0.45221 5.40541
76 3T50 FMN 0.01134 0.42075 5.46875
77 5MF5 C2E 0.01568 0.40042 5.46875
78 3P9T TCL 0.04383 0.40762 5.47945
79 3G58 988 0.009289 0.44344 5.51471
80 4OCV NDG 0.03285 0.41433 5.51471
81 1X8D RNS 0.04825 0.41312 5.76923
82 1YQT ADP 0.04388 0.41756 5.88235
83 1Z42 FMN 0.04044 0.40612 5.88235
84 5V4R MGT 0.04691 0.41509 6.17284
85 1XPJ TLA 0.005074 0.48639 6.34921
86 4XCP PLM 0.03931 0.42054 6.47059
87 2RKN LP3 0.0152 0.42458 6.49351
88 2VF7 ADP 0.006418 0.44758 6.61765
89 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.02987 0.41654 6.66667
90 3AJH BL3 0.02397 0.40525 6.85484
91 5UGW GSH 0.008243 0.45139 6.85714
92 1TV5 N8E 0.003626 0.47407 6.98529
93 4NB5 2JT 0.01938 0.40966 7.01754
94 3I6B KDO 0.02226 0.43147 7.22222
95 5N17 8FK 0.01231 0.43849 7.24638
96 2XEM SSV 0.04621 0.40639 7.33333
97 4YVN EBS 0.03358 0.42305 7.35294
98 2W90 6PG 0.01179 0.4058 7.35294
99 2CHG ANP 0.02421 0.40504 7.52212
100 4OUJ LBT 0.001976 0.49542 7.72059
101 4XBT 3ZQ 0.03117 0.41203 7.74194
102 4GFD 0YB 0.01652 0.40192 7.80488
103 2X4T ASN LEU VAL PRW MET VAL ALA THR VAL 0.01392 0.40022 8
104 3DBX PLM 0.03359 0.41034 8.08081
105 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.001098 0.42234 8.16327
106 5HCV 60R 0.0000154 0.55081 8.17121
107 2A3I C0R 0.00004409 0.52458 8.3004
108 2GBB CIT 0.02292 0.43075 8.33333
109 5TV6 PML 0.04051 0.4169 8.33333
110 4L77 CNL 0.02087 0.43302 8.45588
111 2QA8 GEN 0.00004583 0.55149 8.52713
112 2QZO KN1 0.00006184 0.52793 8.52713
113 2BJ4 OHT 0.00003489 0.53433 8.73016
114 5AAV GW5 0.00003364 0.42493 8.73016
115 3UUA 0CZ 0.00001074 0.59791 8.76494
116 3UUD EST 0.00001951 0.57014 8.76494
117 3UU7 2OH 0.0004088 0.52746 8.76494
118 5CX6 CDP 0.003033 0.48278 8.82353
119 4EIL FOL 0.003908 0.4464 8.82353
120 2APC UDM 0.01344 0.41421 8.82353
121 2QE4 JJ3 0.00003381 0.4334 8.87097
122 4JLS 3ZE 0.04371 0.41653 9.21053
123 1YC4 43P 0.02853 0.41404 9.55882
124 4G9N NGA 0.004517 0.47666 9.79021
125 4PPF FLC 0.03216 0.42674 9.92647
126 5E13 5J9 0.04882 0.41119 9.93789
127 4LO2 GAL BGC 0.001146 0.51252 10.2041
128 5CHR 4NC 0.03986 0.40983 10.219
129 5OCA 9QZ 0.001115 0.50478 10.3175
130 4HBM 0Y7 0.03856 0.40095 10.8333
131 2PZE ATP 0.0116 0.45151 10.917
132 4BJX 73B 0.005388 0.46564 11.1111
133 4R38 RBF 0.006588 0.42865 11.4286
134 1S17 GNR 0.02736 0.4025 11.6667
135 1XVB 3BR 0.02043 0.42532 11.7647
136 3KP6 SAL 0.04134 0.40542 11.9205
137 4WUJ FMN 0.006559 0.43205 12.2449
138 2ZJ5 ADP 0.01073 0.45066 12.8676
139 2VWA PTY 0.04483 0.41407 12.8713
140 2ZQO NGA 0.002546 0.4872 13.0769
141 1RL4 BL5 0.01217 0.42794 13.2979
142 4OAS 2SW 0.01727 0.41205 13.5417
143 1M48 FRG 0.02568 0.428 14.2857
144 2WKQ FMN 0.01504 0.41492 16.1765
145 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.002619 0.42021 17
146 1G27 BB1 0.03429 0.40058 17.2619
147 5MWE TCE 0.02258 0.43112 22.8571
148 1YUC EPH 0.01449 0.40191 27.0588
149 5UNJ RJW 0.0008271 0.48352 28.1633
150 1ZDU P3A 0.001855 0.43748 28.1633
151 5DJT FMN 0.01471 0.41538 30.3448
152 3GYT DL4 0.002109 0.44133 31.5574
153 1PZL MYR 0.0009032 0.47713 33.3333
154 4DK7 0KS 0.00002668 0.5452 36.0324
155 4QJR PIZ 0.003811 0.42419 36.3265
156 1ZDT PEF 0.001453 0.43893 36.5145
157 1NRL SRL 0.001222 0.46266 36.7647
158 5A86 D7E 0.01775 0.43262 36.7647
159 1M13 HYF 0.0001087 0.40526 36.7647
160 1DB1 VDX 0.00001056 0.50764 37.4517
161 2LBD REA 0.0009621 0.45289 37.4532
162 3KMR EQN 0.0002572 0.49865 37.9699
163 1FBY REA 0.00114 0.45308 38.0753
164 4DM8 REA 0.00074 0.46498 38.2022
165 1XAP TTB 0.00197 0.45303 38.2022
166 4M8E 29V 0.00007356 0.50982 38.5281
167 4POJ 2VP 0.00006763 0.50697 38.5281
168 3BEJ MUF 0.000008756 0.55115 39.0756
169 5X8Q 82R 0.00001739 0.53783 39.5349
170 3DCT 064 0.0000229 0.52298 39.5745
171 3OKI OKI 0.00002572 0.47007 40.3433
172 4WPF 3SN 0.0001266 0.49927 40.5303
173 3RUU 37G 0.00006085 0.49258 40.6114
174 5ICK FEZ 0.0007559 0.4765 40.6114
175 1FCZ 156 0.0004122 0.47249 41.7021
176 4OIV XX9 0.001633 0.40934 42.0354
177 1DKF BMS 0.000268 0.48471 42.9787
178 1DKF OLA 0.003002 0.46014 42.9787
179 1N4H REA 0.00002428 0.53134 45.5598
180 1NQ7 ARL 0.0001773 0.50157 48.3607
181 1N83 CLR 0.0001023 0.49492 50
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