Receptor
PDB id Resolution Class Description Source Keywords
3KMR 1.8 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF RARALPHA LIGAND BINDING DOMAIN IN COMPL AGONIST LIGAND (AM580) AND A COACTIVATOR FRAGMENT HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDING DOMAINBINDING METAL-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCORECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINACTIVATOR ACYLTRANSFERASE ISOPEPTIDE BOND TRANSFERASE
Ref.: A UNIQUE SECONDARY-STRUCTURE SWITCH CONTROLS CONSTI GENE REPRESSION BY RETINOIC ACID RECEPTOR. NAT.STRUCT.MOL.BIOL. V. 17 801 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EQN A:1;
Valid;
none;
submit data
351.439 C22 H25 N O3 CC1(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KMR 1.8 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF RARALPHA LIGAND BINDING DOMAIN IN COMPL AGONIST LIGAND (AM580) AND A COACTIVATOR FRAGMENT HOMO SAPIENS NUCLEAR RECEPTOR TRANSCRIPTION FACTOR LIGAND BINDING DOMAINBINDING METAL-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCORECEPTOR TRANSCRIPTION TRANSCRIPTION REGULATION ZINC-FINACTIVATOR ACYLTRANSFERASE ISOPEPTIDE BOND TRANSFERASE
Ref.: A UNIQUE SECONDARY-STRUCTURE SWITCH CONTROLS CONSTI GENE REPRESSION BY RETINOIC ACID RECEPTOR. NAT.STRUCT.MOL.BIOL. V. 17 801 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3KMR - EQN C22 H25 N O3 CC1(CCC(c2....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3KMR - EQN C22 H25 N O3 CC1(CCC(c2....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3KMR - EQN C22 H25 N O3 CC1(CCC(c2....
2 4DM8 - REA C20 H28 O2 CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EQN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 EQN 1 1
2 TTB 0.515152 0.615385
3 156 0.5 0.684211
4 564 0.457143 0.702703
5 254 0.432432 0.636364
6 BMS 0.414894 0.857143
7 394 0.407407 0.8
8 961 0.407407 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KMR; Ligand: EQN; Similar sites found: 87
This union binding pocket(no: 1) in the query (biounit: 3kmr.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EWK P34 0.01603 0.41183 1
2 5UI2 EQ3 0.01616 0.40278 1.12782
3 5LUN ARG 0.018 0.40353 1.50376
4 1H0A I3P 0.02771 0.40293 1.89873
5 1TV5 N8E 0.01378 0.4138 2.25564
6 2Q4V ACO 0.01022 0.4029 2.35294
7 2OHV NHL 0.00871 0.41921 2.65152
8 4F4P 0SB 0.03679 0.40352 3.2967
9 3GUZ PAF 0.01323 0.40745 3.40909
10 5B4B LP5 0.01023 0.40829 3.62903
11 3D9F FAD 0.01814 0.41575 3.7594
12 2J7T 274 0.00742 0.41331 3.7594
13 4UY1 TJM 0.01404 0.40472 3.81679
14 4IAE 1DX 0.003481 0.43212 4.2328
15 5KKA 6V0 0.01536 0.40266 4.51128
16 2WTN FER 0.001027 0.40242 4.51128
17 3F3E LEU 0.01823 0.40456 5.26316
18 4WZ8 3W7 0.02599 0.40103 5.26316
19 4P3H 25G 0.003456 0.41334 5.69948
20 4PJT 2YQ 0.006772 0.41642 6.01504
21 4Y2H SAH 0.01571 0.40953 6.01504
22 5CX8 TG6 0.02706 0.40098 6.01504
23 4WOE 3S5 0.04203 0.40193 6.39098
24 4RW3 SHV 0.01155 0.43368 7.5188
25 5J32 IPM 0.006968 0.43144 7.5188
26 4B1X LAB 0.01481 0.40775 8.27068
27 3TDC 0EU 0.001239 0.49271 8.64662
28 3HUJ AGH 0.02225 0.40761 9.3985
29 1NF8 BOG 0.007775 0.43528 9.66184
30 3UP3 XCA 0.001488 0.43673 10.2881
31 2CB8 MYA 0.0214 0.40802 10.3448
32 3RUG DB6 0.01626 0.41414 10.7843
33 5WUU 7UU 0.02227 0.40373 12.2302
34 4NAT ADP 0.01791 0.43108 13.125
35 2DYR PSC 0.01255 0.40169 13.5593
36 3RY9 1CA 0.0001591 0.47574 15.2
37 3V49 PK0 0.0007081 0.4527 15.4135
38 4E2J MOF 0.00003106 0.47621 15.6
39 2Q1H AS4 0.000237 0.46332 15.6
40 3GN8 DEX 0.0001101 0.47995 15.6627
41 5UFS 1TA 0.00003866 0.47336 15.7258
42 2AX9 BHM 0.001015 0.46514 16.0156
43 4OAR 2S0 0.000001472 0.56087 20.3008
44 1SR7 MOF 0.00002913 0.52505 20.3008
45 1NHZ 486 0.0002993 0.46537 21.4286
46 5G5W R8C 0.00003131 0.45088 21.4286
47 4LSJ LSJ 0.00003674 0.5029 22.093
48 1M2Z DEX 0.00001587 0.51628 22.179
49 4P6X HCY 0.00003033 0.50413 22.3529
50 5L7G 6QE 0.00001588 0.52108 22.5564
51 4UDB CV7 0.00003667 0.46078 22.5564
52 4P6W MOF 0.00007051 0.46225 22.619
53 3GYT DL4 0.0001062 0.4871 28.2787
54 1YMT DR9 0.004529 0.42158 30.0813
55 1HG4 LPP 0.007198 0.41114 31.1828
56 4QJR PIZ 0.003676 0.42267 33.8776
57 1ZDT PEF 0.001808 0.43794 34.4398
58 1YP0 PEF 0.003094 0.42103 35.1464
59 1G2N EPH 0.00621 0.40944 36.7424
60 1YUC EPH 0.004822 0.41588 36.8627
61 3FS1 MYR 0.000431 0.44053 36.9565
62 3FUR Z12 0.0002572 0.49865 37.9699
63 5TWO 7MV 0.00165 0.42025 37.9699
64 5UNJ RJW 0.001258 0.44072 38.3673
65 1ZDU P3A 0.01142 0.40076 38.3673
66 4J26 EST 0.000004564 0.50863 39.1667
67 4J24 EST 0.000005077 0.50741 39.1667
68 2QE4 JJ3 0.00001797 0.55912 39.9194
69 2R40 20E 0.0000417 0.507 40.9774
70 1FBY REA 0.0000681 0.45503 41.0042
71 4Q0A 4OA 0.002374 0.42035 41.7293
72 1YOK P6L 0.0003371 0.48245 45.7031
73 4S15 4D8 0.001692 0.41497 45.7031
74 3KFC 61X 0.0000001266 0.63421 45.8498
75 2E2R 2OH 0.00001963 0.53773 46.1538
76 5LWY OLB 0.007754 0.409 46.1538
77 5LX9 OLB 0.009754 0.4044 46.1538
78 3L0E G58 0.00000008611 0.6306 46.2451
79 1NQ7 ARL 0.007645 0.40036 46.7213
80 3VRV YSD 0.00006509 0.52913 46.9925
81 2O4J VD4 0.00006098 0.44378 47.3684
82 1DB1 VDX 0.000109 0.50062 47.7444
83 3SP6 IL2 0.0008261 0.44004 47.7444
84 5NTW 98N 0.006342 0.41639 47.8599
85 3OKI OKI 0.002584 0.41252 48.0687
86 2BJ4 OHT 0.00001814 0.51377 48.8095
87 5IXK 6EW 0.004876 0.40167 49.1228
88 5GIC DLC 0.00002428 0.52513 50
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