Receptor
PDB id Resolution Class Description Source Keywords
3LFM 2.5 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF THE FAT MASS AND OBESITY ASSOCIATED (FT REVEALS BASIS FOR ITS SUBSTRATE SPECIFICITY HOMO SAPIENS FAT MASS AND OBESITY ASSOCIATED (FTO) PROTEIN FE2+/2-OXOGLU(2-OG)-DEPENDENT OXIDATIVE DNA/RNA DEMETHYLASES OXIDOREDUC
Ref.: CRYSTAL STRUCTURE OF THE FTO PROTEIN REVEALS BASIS SUBSTRATE SPECIFICITY NATURE V. 464 1205 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3DT A:506;
Valid;
none;
submit data
256.255 C11 H16 N2 O5 CC1=C...
FE2 A:507;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
OGA A:1550;
Valid;
none;
submit data
147.086 C4 H5 N O5 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IE6 2.5 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF THE HUMAN FAT MASS AND OBESITY ASSOCIAT (FTO) IN COMPLEX WITH N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YC ARBONYL]GLYCINE (IOX3/UN9) HOMO SAPIENS DOUBLE-STRANDED BETA HELIX JELLY-ROLL MOTIF OXIDOREDUCTASEDIOXYGENASE NUCLEIC ACID DEMETHYLASE OXIDOREDUCTASE-OXIDOINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR INHIBITION OF THE FAT MASS AND ASSOCIATED PROTEIN (FTO) J.MED.CHEM. V. 56 3680 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4IE4 ic50 = 3.3 uM 8XQ C10 H7 N O3 c1cc2c(ccc....
2 4IE6 ic50 = 2.8 uM UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4ZS2 ic50 = 3.23 uM FLU C20 H12 O5 c1ccc(c(c1....
4 4QKN - OGA C4 H5 N O5 C(C(=O)O)N....
5 4IE5 ic50 = 15 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 4IDZ ic50 = 44 uM OGA C4 H5 N O5 C(C(=O)O)N....
7 4ZS3 ic50 = 6.55 uM A4F C20 H13 N O5 c1cc(c(cc1....
8 3LFM - OGA C4 H5 N O5 C(C(=O)O)N....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4IE4 ic50 = 3.3 uM 8XQ C10 H7 N O3 c1cc2c(ccc....
2 4IE6 ic50 = 2.8 uM UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4ZS2 ic50 = 3.23 uM FLU C20 H12 O5 c1ccc(c(c1....
4 4QKN - OGA C4 H5 N O5 C(C(=O)O)N....
5 4IE5 ic50 = 15 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 4IDZ ic50 = 44 uM OGA C4 H5 N O5 C(C(=O)O)N....
7 4ZS3 ic50 = 6.55 uM A4F C20 H13 N O5 c1cc(c(cc1....
8 3LFM - OGA C4 H5 N O5 C(C(=O)O)N....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4IE4 ic50 = 3.3 uM 8XQ C10 H7 N O3 c1cc2c(ccc....
2 4IE6 ic50 = 2.8 uM UN9 C12 H9 Cl N2 O4 c1ccc2c(c1....
3 4ZS2 ic50 = 3.23 uM FLU C20 H12 O5 c1ccc(c(c1....
4 4QKN - OGA C4 H5 N O5 C(C(=O)O)N....
5 4IE5 ic50 = 15 uM MD6 C8 H8 N2 O4 c1cc(c(nc1....
6 4IDZ ic50 = 44 uM OGA C4 H5 N O5 C(C(=O)O)N....
7 4ZS3 ic50 = 6.55 uM A4F C20 H13 N O5 c1cc(c(cc1....
8 3LFM - OGA C4 H5 N O5 C(C(=O)O)N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3DT; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 3DT 1 1
2 LLT 0.540984 0.953846
3 THM 0.540984 0.953846
4 MCY 0.492308 0.884058
5 ID2 0.439394 0.869565
6 TYD 0.428571 0.835616
7 DCZ 0.424242 0.84058
8 LDC 0.424242 0.84058
9 DUR 0.415385 0.907692
10 0DN 0.411765 0.880597
11 BVD 0.408451 0.910448
12 B86 0.405797 0.808219
13 5BT 0.405797 0.808219
14 TMP 0.4 0.821918
Ligand no: 2; Ligand: OGA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OGA 1 1
2 AAC 0.461538 0.827586
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IE6; Ligand: UN9; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 4ie6.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q0L V14 0.00102 0.4125 1.52091
2 2WBP SIN 0.0005471 0.41528 1.67598
3 2WBP ZZU 0.0005471 0.41528 1.67598
4 1LFO OLA 0.005694 0.41712 2.34375
5 3PUR 2HG 0.00327 0.46194 2.42424
6 3KV5 OGA 0.0002659 0.52856 2.66393
7 5IQT 6CU 0.0001754 0.43618 2.85714
8 5IQT AKG 0.00007505 0.43425 2.85714
9 1GP6 QUE 0.0002172 0.44053 3.08989
10 1GP6 SIN 0.0001855 0.43888 3.08989
11 1GP6 DH2 0.0001855 0.43888 3.08989
12 1DRY AKG 0.00049 0.43145 3.39506
13 1DRY AAG 0.00049 0.43145 3.39506
14 2NLR BGC BGC G2F SHG 0.01886 0.40331 3.4188
15 1ODM ASV 0.0003341 0.42975 3.62538
16 5C3R HMU 0.00008655 0.50383 3.79009
17 5C3R AKG 0.00008655 0.50383 3.79009
18 2HKA C3S 0.01159 0.40325 3.84615
19 5F3I 5UJ 0.006001 0.41652 3.88889
20 5HV0 AKG 0.0001234 0.40318 4.14747
21 4P8K FAD 0.01719 0.40074 4.16667
22 5IVE 6E8 0.002383 0.41121 4.24242
23 5LUN ARG 0.0003376 0.4336 4.26136
24 5LUN OGA 0.00001758 0.41091 4.26136
25 2RDQ AKG 0.00008929 0.43606 4.84848
26 1EPB REA 0.01267 0.40807 4.87805
27 4QJP V1F 0.001218 0.41002 4.94297
28 4XCB HY0 0.00008987 0.45431 5.36398
29 4WUP 3UF 0.008701 0.40818 5.38462
30 1YQC GLV 0.02281 0.42457 5.65657
31 3QUZ QUV 0.0126 0.40145 5.80913
32 4ZXA H8N 0.02823 0.40557 6.54762
33 2JIG PD2 0.00002338 0.40611 6.69643
34 1OS7 TAU 0.00002586 0.44642 6.71378
35 1OS7 AKG 0.00002586 0.44642 6.71378
36 3ZJX BOG 0.03888 0.40533 6.92042
37 5AIG VPR 0.01462 0.41622 7.2
38 4YGF AZM 0.002957 0.42989 7.69231
39 5C79 PBU 0.00737 0.44627 8
40 2FTB OLA 0.00286 0.41327 8
41 3Q8G PEE 0.008251 0.4107 8.125
42 2OVD DAO 0.003333 0.46217 9.89011
43 1DZK PRZ 0.0008461 0.46309 10.1911
44 2BYC FMN 0.0182 0.40405 10.9489
45 5M0T AKG 0.01286 0.42344 13.6054
46 4YRD 3IT 0.001154 0.4643 15.8774
47 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0001872 0.41743 18.5841
48 4UYG 73B 0.03836 0.4025 27.3885
49 4J25 OGA 0.000009322 0.40077 29.2576
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