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Receptor
PDB id Resolution Class Description Source Keywords
3TFJ 1.6 Å EC: 2.1.2.10 DMSP-DEPENDENT DEMETHYLASE FROM P. UBIQUE - WITH COFACTOR TH CANDIDATUS PELAGIBACTER UBIQUE DEMETHYLASE THF TRANSFERASE
Ref.: STRUCTURES OF DIMETHYLSULFONIOPROPIONATE-DEPENDENT DEMETHYLASE FROM THE MARINE ORGANISM PELAGABACTER U PROTEIN SCI. V. 21 289 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:371;
B:371;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:372;
B:372;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:373;
B:373;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
THG A:370;
B:370;
Valid;
Valid;
none;
none;
submit data
445.429 C19 H23 N7 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TFJ 1.6 Å EC: 2.1.2.10 DMSP-DEPENDENT DEMETHYLASE FROM P. UBIQUE - WITH COFACTOR TH CANDIDATUS PELAGIBACTER UBIQUE DEMETHYLASE THF TRANSFERASE
Ref.: STRUCTURES OF DIMETHYLSULFONIOPROPIONATE-DEPENDENT DEMETHYLASE FROM THE MARINE ORGANISM PELAGABACTER U PROTEIN SCI. V. 21 289 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TFJ - THG C19 H23 N7 O6 c1cc(ccc1C....
2 3TFI - DQY C5 H12 O2 S CS(C)CCC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TFJ - THG C19 H23 N7 O6 c1cc(ccc1C....
2 3TFI - DQY C5 H12 O2 S CS(C)CCC(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TFJ - THG C19 H23 N7 O6 c1cc(ccc1C....
2 3TFI - DQY C5 H12 O2 S CS(C)CCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THG; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 THG 1 1
2 1YJ 1 1
3 1YA 0.66 0.954545
4 C2F 0.623762 0.887324
5 FFO 0.617647 0.926471
6 FON 0.518182 0.926471
7 THF 0.490909 0.873239
8 9L9 0.484848 0.892308
9 TLL 0.478632 0.863014
10 MEF 0.469027 0.84
11 DHF 0.462963 1
12 THH 0.455357 0.733333
13 GHC 0.454545 0.684211
14 3TZ 0.452174 0.774648
15 28Z 0.452174 0.838235
16 29D 0.452174 0.838235
17 29C 0.452174 0.838235
18 83A 0.45045 0.826087
19 GHW 0.449541 0.693333
20 FOL 0.428571 0.863636
21 DZF 0.428571 0.848485
22 LYA 0.422018 0.782609
23 DXY 0.401786 0.777778
24 DXZ 0.401786 0.777778
25 DDF 0.4 0.910448
26 21V 0.4 0.910448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TFJ; Ligand: THG; Similar sites found with APoc: 31
This union binding pocket(no: 1) in the query (biounit: 3tfj.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1MFI FHC None
2 4K55 H6P None
3 2Z3U CRR 1.62602
4 5KJW 53C 1.89702
5 3PUR 2HG 1.89702
6 3VKX T3 1.91571
7 3NZ1 3NY 2.29885
8 3CBC DBS 2.52525
9 4WOE ADP 2.7933
10 5E58 CPZ 2.98103
11 2WQ4 SFU 3.20513
12 6FA4 D1W 3.46821
13 5YJS SAL 3.79404
14 5T96 79J 3.80117
15 5MUA GAL 4.06504
16 5X7Q GLC GLC 4.33604
17 2VDF OCT 4.34783
18 5L2R MLA 4.87805
19 3SAO DBH 5
20 1GG6 APL 5.34351
21 1XVB BHL 5.88235
22 3AVR OGA 5.96206
23 5ACM MBT 6.30631
24 2G30 ALA ALA PHE 7.75194
25 4RYV ZEA 9.03226
26 5HWV MBN 12.3077
27 3HCH RSM 15.7534
28 5X1M THG 30.8943
29 5X1M DHB 30.8943
30 1PJ6 FOL 36.5854
31 4PAB THG 41.1924
Pocket No.: 2; Query (leader) PDB : 3TFJ; Ligand: THG; Similar sites found with APoc: 25
This union binding pocket(no: 2) in the query (biounit: 3tfj.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6F9G PUT 1.24611
2 4USF 6UI 1.64474
3 2F7A BEZ 2.15517
4 2XOC ADE 2.29885
5 3QH2 3NM 2.71493
6 5H4S RAM 2.8169
7 3NNF AKG 2.90698
8 4JGX PLM 3.10078
9 2REG CHT 3.69128
10 1K7U NAG NAG 3.76344
11 5N0L ILE 3.77358
12 3WSG CIT 3.96825
13 4G7A AZM 4.43548
14 1S9A BEZ 4.66926
15 5G48 1FL 4.87805
16 5DYO FLU 5.04587
17 5V3D FCN 5.51724
18 5L8N 6RQ 7.8125
19 5FIT AP2 9.52381
20 4RDL FUC GAL NDG FUC 10.3896
21 4Q5H ANP 14.4737
22 3AXM 6PG 17.0543
23 1KUJ MMA 17.2932
24 1WS5 MMA 17.2932
25 1M26 GAL A2G 17.2932
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