Receptor
PDB id Resolution Class Description Source Keywords
4CJ6 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE COMPLEX OF THE CELLULAR RETINAL BINDING PROTEIN MUTANT R234W WITH 9-CIS-RETINAL HOMO SAPIENS ISOMERASE VISUAL CYCLE 9-CIS-RETINAL
Ref.: HUMAN CELLULAR RETINALDEHYDE-BINDING PROTEIN HAS SE THERMAL 9-CIS-RETINAL ISOMERASE ACTIVITY. J.AM.CHEM.SOC. V. 136 137 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RET A:1307;
Valid;
none;
submit data
284.436 C20 H28 O CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HX3 1.69 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CRALBP MUTANT R234W HOMO SAPIENS LIPID TRANSFER PROTEIN 11-CIS-RETINAL BOTHNIA DYSTROPHY ACETYLATION CYTOPLASM DISEASE MUTATION RETINITIS PIGMENTOSA RETINOL-BINDING SENSORY TRANSDUCTION TRANSPORT VISION TRANSPORT PROTEIN
Ref.: BOTHNIA DYSTROPHY IS CAUSED BY DOMINO-LIKE REARRANGEMENTS IN CELLULAR RETINALDEHYDE-BINDING PROTEIN MUTANT R234W. PROC.NATL.ACAD.SCI.USA V. 106 18545 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 4CJ6 - RET C20 H28 O CC1=C(C(CC....
2 3HX3 Kd ~ 10 nM RET C20 H28 O CC1=C(C(CC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 4CJ6 - RET C20 H28 O CC1=C(C(CC....
2 3HX3 Kd ~ 10 nM RET C20 H28 O CC1=C(C(CC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 4CJ6 - RET C20 H28 O CC1=C(C(CC....
2 3HX3 Kd ~ 10 nM RET C20 H28 O CC1=C(C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RET; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 RET 1 1
2 BCR 0.811321 0.863636
3 AZE 0.75 0.904762
4 9CR 0.704918 0.84
5 REA 0.704918 0.84
6 RNE 0.688525 0.655172
7 RTL 0.688525 0.740741
8 ECH 0.647059 0.84
9 ETR 0.641791 0.636364
10 RET RET 0.558442 0.826087
11 45D 0.455882 0.714286
12 6KX 0.425926 0.952381
13 EQ3 0.404762 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HX3; Ligand: RET; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 3hx3.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ECM TSA 0.008188 0.41861 None
2 2V5E SCR 0.03083 0.40272 1.5
3 1MT1 AG2 0.01954 0.40914 1.76991
4 5D9G GLU ASN LEU TYR PHE GLN 0.01321 0.40834 2.03252
5 2BP1 FLC 0.02194 0.40772 2.21519
6 2P7Q GG6 0.009472 0.42018 2.25564
7 2IUW AKG 0.005735 0.42624 2.52101
8 3AVS OGA 0.005155 0.42852 2.53165
9 1Y7P RIP 0.02202 0.40301 2.69058
10 2WA4 069 0.002294 0.43581 2.8481
11 3P3N AKG 0.02194 0.40458 2.8481
12 5CSD ACD 0.0194 0.4073 3.14465
13 5A3T MMK 0.01094 0.41024 3.16456
14 1XE7 GUN 0.008785 0.4053 3.44828
15 4NPL AKG 0.02501 0.40011 3.6
16 4MLO PAM 0.001033 0.4281 3.62319
17 1YTM OXD 0.01289 0.41053 3.79747
18 2W3L DRO 0.02626 0.40044 4.16667
19 4JH6 FCN 0.01063 0.41302 4.34783
20 4RFR RHN 0.001789 0.42964 4.4335
21 3ML1 MGD 0.04376 0.41 4.44444
22 4QM9 CYS 0.006693 0.42984 5.20231
23 5KO1 6UY 0.002929 0.42217 5.30035
24 3O01 DXC 0.02722 0.40776 5.51948
25 2AXR ABL 0.01469 0.41082 5.6962
26 5BVE 4VG 0.0419 0.4047 6.01266
27 3QP8 HL0 0.007086 0.40141 6.52174
28 4OPC FDA 0.02014 0.4374 6.96203
29 2WDA L42 0.01664 0.40887 7.27848
30 4OCT AKG 0.00739 0.41628 7.65766
31 2QL9 CIT 0.000187 0.51455 8.24742
32 2AGC DAO 0.01249 0.40955 8.64198
33 2W92 NGT 0.01923 0.40939 9.49367
34 3KFF XBT 0.003986 0.43922 10.4938
35 3KFF ZBT 0.003986 0.43922 10.4938
36 2OVD DAO 0.007792 0.428 10.989
37 4ZXA H8N 0.003364 0.43765 11.3095
38 4BT5 23B 0.004801 0.43004 12.8405
39 1H2M OGA 0.0204 0.4064 13.4615
40 1H2K OGA 0.02413 0.40234 14.6341
41 1O6U PLM 0.001235 0.44351 28.7975
42 1OLM VTQ 0.0005966 0.40415 29.1139
43 3Q8G PEE 0.0000625 0.5406 30.3797
44 4OMJ 2TX 0.0004212 0.4785 33.0935
45 1R5L VIV 0.00005476 0.44449 40.8397
46 3W68 VIV 0.0008138 0.41486 41.7293
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