Receptor
PDB id Resolution Class Description Source Keywords
1FM9 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETEROD THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESB OUND WITH 9-CIS RETINOIC ACID AND GI262570 AND CO-ACTIVATOPE PTIDES. HOMO SAPIENS THE HETERODIMER OF THE NUCLEAR RECEPTOR LIGAND BINDING DOMAIRXRALPHA AND PPARGAMMA BOUND RESPECTIVELY WITH 9-CIS RETINOAND GI262570 AND CO-ACTIVATOR PEPTIDES TRANSCRIPTION
Ref.: ASYMMETRY IN THE PPARGAMMA/RXRALPHA CRYSTAL STRUCTU REVEALS THE MOLECULAR BASIS OF HETERODIMERIZATION A NUCLEAR RECEPTORS. MOL.CELL V. 5 545 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
570 D:200;
Valid;
none;
Ki = 1 nM
546.612 C34 H30 N2 O5 Cc1c(...
9CR A:201;
Valid;
none;
submit data
300.435 C20 H28 O2 CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FM9 2.1 Å NON-ENZYME: TRANSCRIPT_TRANSLATE THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETEROD THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESB OUND WITH 9-CIS RETINOIC ACID AND GI262570 AND CO-ACTIVATOPE PTIDES. HOMO SAPIENS THE HETERODIMER OF THE NUCLEAR RECEPTOR LIGAND BINDING DOMAIRXRALPHA AND PPARGAMMA BOUND RESPECTIVELY WITH 9-CIS RETINOAND GI262570 AND CO-ACTIVATOR PEPTIDES TRANSCRIPTION
Ref.: ASYMMETRY IN THE PPARGAMMA/RXRALPHA CRYSTAL STRUCTU REVEALS THE MOLECULAR BASIS OF HETERODIMERIZATION A NUCLEAR RECEPTORS. MOL.CELL V. 5 545 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1FM6 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
2 1FM9 Ki = 1 nM 570 C34 H30 N2 O5 Cc1c(nc(o1....
3 1K74 - 9CR C20 H28 O2 CC1=C(C(CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1FM6 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
2 1FM9 Ki = 1 nM 570 C34 H30 N2 O5 Cc1c(nc(o1....
3 1K74 - 9CR C20 H28 O2 CC1=C(C(CC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 1FM6 - BRL C18 H19 N3 O3 S CN(CCOc1cc....
2 1FM9 Ki = 1 nM 570 C34 H30 N2 O5 Cc1c(nc(o1....
3 1K74 - 9CR C20 H28 O2 CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 570; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 570 1 1
2 GW4 0.733333 0.883333
3 544 0.657143 0.898305
4 MMB 0.40678 0.701493
Ligand no: 2; Ligand: 9CR; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 REA 1 1
2 9CR 1 1
3 BCR 0.724138 0.730769
4 RET 0.704918 0.84
5 AZE 0.7 0.76
6 RTL 0.671875 0.758621
7 ECH 0.589041 0.724138
8 RET RET 0.512195 0.703704
9 45D 0.410959 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FM9; Ligand: 9CR; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 1fm9.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJD TFP 0.02067 0.40882 None
2 3L1N PLM 0.0267 0.40078 2.06186
3 2BP1 FLC 0.0184 0.42092 2.52101
4 3OQJ 3CX 0.0189 0.40852 2.52101
5 5DEY 59T 0.003374 0.44659 2.57353
6 2Q8H TF4 0.01708 0.41002 2.57353
7 1XMY ROL 0.01614 0.40767 2.94118
8 5CSD ACD 0.01988 0.4009 3.14465
9 4NKW PLO 0.00442 0.40512 3.67647
10 5AZC PGT 0.02417 0.42067 3.78151
11 4UCC ZKW 0.007551 0.40097 3.86266
12 4V3I ASP LEU THR ARG PRO 0.007149 0.43832 3.89105
13 4R29 SAM 0.008287 0.41766 4.01786
14 1ZPD CIT 0.01882 0.42238 4.04412
15 1MRH FMC 0.0261 0.40129 4.20168
16 1SQL GUN 0.0193 0.40925 4.79452
17 5UC9 MYR 0.01376 0.41113 4.86726
18 3LE7 ADE 0.0265 0.40462 4.98084
19 3B9Z CO2 0.004149 0.46255 5.04202
20 3HAV ATP 0.01332 0.41845 5.14706
21 1I0B PEL 0.02626 0.40268 5.14706
22 4DOO DAO 0.007806 0.41071 5.36585
23 5B4B LP5 0.007767 0.41048 5.46218
24 4F4P 0SB 0.03317 0.40307 5.51471
25 4O4Z N2O 0.0005161 0.50418 5.84416
26 3O01 DXC 0.001903 0.45021 5.88235
27 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.008208 0.44726 5.88235
28 3ZJQ NCA 0.007263 0.40771 6.15385
29 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.007 0.4405 6.30252
30 1A05 IPM 0.0009825 0.4775 6.61765
31 3HP9 CF1 0.009156 0.4311 6.72269
32 3KU0 ADE 0.02128 0.41039 6.72269
33 2QES ADE 0.02488 0.40715 6.72269
34 4P3H 25G 0.005958 0.40505 6.73575
35 3NJQ NJQ 0.02702 0.40051 6.73575
36 5V4R MGT 0.01458 0.42523 6.79012
37 1XX4 BAM 0.01141 0.42516 6.89655
38 1TV5 N8E 0.01004 0.42264 6.98529
39 3TDC 0EU 0.01502 0.45251 7.14286
40 2VL8 UDP 0.006304 0.40748 7.14286
41 4MRP GSH 0.009875 0.42157 7.35294
42 2JAP J01 0.007677 0.42379 7.69231
43 5BV6 35G 0.002343 0.41492 7.89474
44 3RET SAL 0.006789 0.41352 7.92079
45 3RET PYR 0.006789 0.41352 7.92079
46 3GUZ PAF 0.01233 0.42396 7.95455
47 4RW3 PLM 0.02817 0.40437 8
48 4RW3 TDA 0.03426 0.4035 8
49 5J32 IPM 0.003041 0.45188 8.08823
50 3G4Q MCH 0.007533 0.41543 8.21918
51 1AUA BOG 0.02102 0.40614 8.40336
52 4URN NOV 0.02869 0.4025 8.44444
53 2QCX PF1 0.008141 0.42957 8.45588
54 3TL1 JRO 0.008075 0.42749 8.80503
55 2HHP FLC 0.00008918 0.56265 10.084
56 2CB8 MYA 0.01117 0.42456 10.3448
57 2ATJ BHO 0.02594 0.40123 10.5042
58 1NF8 BOG 0.002153 0.46961 10.628
59 1ZNY GDP 0.02348 0.40366 10.628
60 2JHP GUN 0.027 0.40436 11.7647
61 3RV5 DXC 0.00001423 0.55753 12.3596
62 4IBF 1D5 0.005377 0.41821 12.4031
63 2QJY UQ2 0.01765 0.41005 13.0252
64 1XVB 3BR 0.003464 0.43607 14.7059
65 2YLD CMO 0.02425 0.40145 15.748
66 3B99 U51 0.003632 0.43045 16
67 3HYW DCQ 0.01311 0.42025 16
68 3RYC GTP 0.004121 0.42401 16.0839
69 1DTL BEP 0.001416 0.44982 16.1491
70 3KO0 TFP 0.008567 0.41877 16.8317
71 3AQT RCO 0.0006138 0.48826 20
72 1YC4 43P 0.002272 0.4401 20
73 4B7P 9UN 0.0248 0.40175 20
74 2WOR 2AN 0.004559 0.44939 24
75 5LWY OLB 0.001508 0.44373 24
76 5LX9 OLB 0.002902 0.4306 24
77 3EE4 MYR 0.003287 0.41451 24
78 2GBB CIT 0.01548 0.41298 24
79 3BQD DAY 0.0000001582 0.5982 26.4706
80 4LSJ LSJ 0.000001097 0.56244 26.4706
81 1M2Z DEX 0.000001246 0.55734 26.4706
82 4P6W MOF 0.000001351 0.53564 26.4706
83 5G5W R8C 0.0000003059 0.52255 26.4706
84 1NHZ 486 0.00001648 0.49344 26.4706
85 1M2Z BOG 0.005489 0.45385 26.4706
86 4P6X HCY 0.000002233 0.54662 27.3109
87 3RY9 1CA 0.00000008489 0.62246 28.5714
88 3GN8 DEX 0.000001059 0.56032 28.5714
89 5UFS 1TA 0.0000004107 0.55771 28.5714
90 4E2J MOF 0.0000004284 0.55571 28.5714
91 1SR7 MOF 0.0000002672 0.61017 28.9916
92 4OAR 2S0 0.000001624 0.55247 28.9916
93 1L0I PSR 0.004697 0.44351 29.4872
94 2Q1H AS4 0.00000002955 0.6173 31.9328
95 3N7S 3N7 0.005008 0.44518 32
96 3PMD 11A 0.01197 0.40989 32
97 3WBG 2AN 0.002402 0.43009 32.6797
98 5HCV 60R 0.00000005156 0.61582 35.2941
99 2A3I C0R 0.0000002889 0.57354 35.2941
100 5L7G 6QE 0.00000001178 0.64931 35.7143
101 4UDB CV7 0.00000001442 0.59158 35.7143
102 2VWA PTY 0.01921 0.41462 36
103 4DK7 0KS 0.006308 0.40398 36.0324
104 3KFC 61X 0.0001293 0.42051 36.7589
105 1M13 HYF 0.006273 0.41588 36.7647
106 3V49 PK0 0.00003353 0.46895 37.395
107 2AX9 BHM 0.000005548 0.41667 37.395
108 3VRV YSD 0.001705 0.45784 38.0074
109 3DCT 064 0.0002231 0.43371 39.5745
110 5EW9 5VC 0.04874 0.41228 40
111 5APK 76E 0.00009598 0.4916 40.3774
112 5ICK FEZ 0.001226 0.43474 40.6114
113 3RUU 37G 0.0001967 0.42073 40.6114
114 5K13 6Q7 0.0000391 0.49641 41.1765
115 3KMZ EQO 0.0004895 0.4143 41.1765
116 5GIC DLC 0.004416 0.42001 41.2
117 1U3R 338 0.00000002747 0.64409 41.5966
118 1YYE 196 0.00000008357 0.64024 41.5966
119 4J26 EST 0.0000001395 0.63921 41.5966
120 2I0G I0G 0.0000002632 0.6384 41.5966
121 5NTW 98N 0.0001839 0.4825 41.6342
122 5IXK 6EW 0.001727 0.42448 41.6667
123 4S15 4D8 0.002566 0.4124 41.6667
124 4ZOM 4Q3 0.001104 0.41801 42.2222
125 5OCA 9QZ 0.003991 0.46746 44
126 1SBR VIB 0.004231 0.44185 44
Pocket No.: 2; Query (leader) PDB : 1FM9; Ligand: 570; Similar sites found: 123
This union binding pocket(no: 2) in the query (biounit: 1fm9.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TMX HGX 0.006467 0.41084 1.10294
2 2HI4 BHF 0.005656 0.4235 2.57353
3 2Q8H TF4 0.01942 0.41662 2.57353
4 1N6B DMZ 0.01724 0.4043 2.94118
5 4OB6 S2T 0.01615 0.40565 3.30882
6 4WGF HX2 0.02251 0.41332 3.41463
7 3B6C SDN 0.003759 0.45876 3.4188
8 5N18 8HZ 0.03084 0.41331 3.66972
9 3IX9 MTX 0.004587 0.4277 3.68421
10 2FDW D3G 0.01419 0.4236 4.04412
11 1ZPD CIT 0.03531 0.40933 4.04412
12 4MNS 2AX 0.008995 0.40056 4.40252
13 4ETZ C2E 0.01305 0.4255 4.41176
14 3LA3 2FT 0.009075 0.43983 4.62185
15 3C0O M6P 0.02462 0.4008 4.77941
16 1TIQ COA 0.005058 0.43347 5
17 3FIU POP 0.04741 0.40171 5.04202
18 2BYC FMN 0.015 0.41065 5.10949
19 5HCN DAO 0.04283 0.4023 5.74713
20 4O4Z N2O 0.0226 0.4012 5.84416
21 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.006883 0.46083 5.88235
22 1W55 GPP 0.002187 0.5105 6.30252
23 4IA6 EIC 0.01711 0.42728 6.30252
24 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.02222 0.42443 6.30252
25 3QCP FAD 0.004994 0.40394 6.30252
26 3HP9 CF1 0.0147 0.43387 6.72269
27 2WPX ACO 0.01368 0.40256 6.72269
28 3NJQ NJQ 0.03424 0.40755 6.73575
29 4XPL ACO 0.009499 0.41308 6.74847
30 5V4R MGT 0.03812 0.40819 6.79012
31 1XX4 BAM 0.01883 0.41448 6.89655
32 1TV5 N8E 0.008207 0.44074 6.98529
33 4LWU 20U 0.004882 0.43422 7.05882
34 3TDC 0EU 0.0007548 0.49161 7.14286
35 5B25 4QJ 0.02002 0.40121 7.14286
36 3I6B KDO 0.007728 0.44213 7.22222
37 2XEM SSV 0.01195 0.42322 7.33333
38 5DA3 58V 0.01968 0.4122 7.54717
39 3EJ0 11X 0.01129 0.43097 7.65306
40 4UYF 73B 0.01071 0.43296 7.79221
41 2YDW WSH 0.01298 0.42139 7.84314
42 3RET SAL 0.01983 0.40476 7.92079
43 3RET PYR 0.01983 0.40476 7.92079
44 5DCH 1YO 0.04294 0.40445 8.33333
45 3W54 RNB 0.006038 0.42219 8.40336
46 2YOO K2B 0.008711 0.41146 8.40336
47 3KV4 OGA 0.02023 0.42065 9.19118
48 4FLP JQ1 0.008505 0.4362 9.2437
49 3IA4 MTX 0.0194 0.40877 9.25926
50 1MT1 AG2 0.01655 0.42977 9.73451
51 2HHP FLC 0.002771 0.47492 10.084
52 4FGC PQ0 0.0188 0.42343 10.303
53 4I67 G G G RPC 0.00275 0.45548 10.3448
54 2CB8 MYA 0.01877 0.42402 10.3448
55 1N13 AG2 0.02493 0.41798 10.6195
56 1NF8 BOG 0.008656 0.44872 10.628
57 2QQC AG2 0.02376 0.41896 10.7143
58 4BJX 73B 0.02519 0.41473 11.1111
59 4R38 RBF 0.01247 0.4044 11.4286
60 1OW4 2AN 0.02184 0.4062 11.6279
61 1UOU CMU 0.01405 0.41202 11.7647
62 2WG9 OCA 0.03925 0.40435 12.3077
63 3P7N FMN 0.01383 0.40235 12.605
64 3GKJ HC3 0.01291 0.40066 12.931
65 1RL4 BL5 0.00771 0.44502 13.2979
66 1RL4 BRR 0.02193 0.41375 13.2979
67 4HBM 0Y7 0.02244 0.40214 13.3333
68 3EYK EYK 0.00539 0.48616 13.3721
69 1YRE COA 0.009691 0.41268 13.7056
70 2WH8 II2 0.01624 0.41261 13.8655
71 1GG6 APL 0.02914 0.40511 14.433
72 2XKO AKG 0.01373 0.42984 14.6067
73 1XVB 3BR 0.007389 0.43379 14.7059
74 2YLD CMO 0.03154 0.41428 15.748
75 3HYW DCQ 0.02192 0.41376 16
76 4I90 CHT 0.03305 0.41283 16
77 4RSE PLM 0.01024 0.40514 16
78 4OAS 2SW 0.002197 0.45093 16.6667
79 3KO0 TFP 0.03467 0.40556 16.8317
80 2WOR 2AN 0.002673 0.47313 24
81 2PX6 DH9 0.005335 0.42841 24
82 5LWY OLB 0.0162 0.40903 24
83 4OKD GLC GLC GLC 0.03667 0.40419 24
84 5G5W R8C 0.00008516 0.47132 26.4706
85 1M2Z DEX 0.0011 0.44811 26.4706
86 1NHZ 486 0.001415 0.43594 26.4706
87 4P6W MOF 0.003392 0.41976 26.4706
88 1M2Z BOG 0.02236 0.41401 26.4706
89 4D1J DGJ 0.03312 0.40854 28
90 3RY9 1CA 0.00052 0.47133 28.5714
91 5UFS 1TA 0.0005238 0.45433 28.5714
92 3GN8 DEX 0.0008185 0.45379 28.5714
93 4E2J MOF 0.0006657 0.4499 28.5714
94 4OAR 2S0 0.001318 0.44463 28.9916
95 1SR7 MOF 0.001048 0.42076 28.9916
96 1L0I PSR 0.01792 0.42853 29.4872
97 2XN5 FUN 0.02974 0.40306 32
98 5HCV 60R 0.0003782 0.46863 35.2941
99 2A3I C0R 0.001775 0.43525 35.2941
100 4UDB CV7 0.0005451 0.44622 35.7143
101 5L7G 6QE 0.0002684 0.41533 35.7143
102 2VWA PTY 0.0404 0.41203 36
103 4DK7 0KS 0.0001978 0.48578 36.0324
104 3KFC 61X 0.0001117 0.44602 36.7589
105 1M13 HYF 0.0001136 0.45725 36.7647
106 3L0E G58 0.0003297 0.44804 37.1542
107 3V49 PK0 0.0006097 0.44422 37.395
108 2O4J VD4 0.004238 0.4041 37.8676
109 3VRV YSD 0.0008628 0.44138 38.0074
110 3DCT 064 0.0001371 0.47081 39.5745
111 3OKI OKI 0.0002411 0.40299 40.3433
112 5ICK FEZ 0.0001326 0.49362 40.6114
113 3RUU 37G 0.0002681 0.44816 40.6114
114 3KMZ EQO 0.005499 0.40225 41.1765
115 1YYE 196 0.0001176 0.51217 41.5966
116 4J26 EST 0.00044 0.48994 41.5966
117 1U3R 338 0.000249 0.48607 41.5966
118 5NTW 98N 0.001833 0.40756 41.6342
119 5IXK 6EW 0.003508 0.42579 41.6667
120 4S15 4D8 0.003137 0.4245 41.6667
121 4ZOM 4Q3 0.002165 0.44127 42.2222
122 2OYH GLY HIS ARG PRO 0.04298 0.40222 43.9394
123 1GVE CIT 0.02976 0.41443 44
Feedback